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# IQTC - The Institute of Theoretical and Computational Chemistry of the Universitat de Barcelona

## Sitemaps

- [XML Sitemap](https://www.iqtc.ub.edu/sitemap.xml): Contains all public & indexable URLs for this website.

## Posts

- [Sample Page](https://www.iqtc.ub.edu/sample-page/)
- [Postdocs and PhDs](https://www.iqtc.ub.edu/research/postdocs-and-phds/)
- [Major Success for IQTCUB Members at the SCQ Awards](https://www.iqtc.ub.edu/news/major-success-for-iqtcub-members-at-the-scq-awards/)
- [Clàudia Climent appointed to the ECR Board of the International Journal of Quantum Chemistry](https://www.iqtc.ub.edu/news/claudia-climent-appointed-to-the-ecr-board-of-the-international-journal-of-quantum-chemistry/)
- [IQTCUB Scientific Activities Reports](https://www.iqtc.ub.edu/iqtc/iqtcub-scientific-activities-reports/)
- [Virtual Chemistry](https://www.iqtc.ub.edu/education-outreach/virtual-chemistry/)
- [Di Pede, Ania](https://www.iqtc.ub.edu/research/postdocs-phds/di-pede-mattatelli-stefania/)
- [Leo, Sofia](https://www.iqtc.ub.edu/research/postdocs-phds/leo-sofia/)
- [Liao, Qinghua](https://www.iqtc.ub.edu/research/postdocs-phds/liao-qinghua/)
- [Sagiroglugil, Mert](https://www.iqtc.ub.edu/research/postdocs-phds/sagiroglugil-mert/)
- [Vidal López, Anna](https://www.iqtc.ub.edu/research/postdocs-phds/vidal-lopez-anna/)
- [Recio Poo, Miguel](https://www.iqtc.ub.edu/research/postdocs-phds/recio-poo-miguel/)
- [Jardine, Malcolm](https://www.iqtc.ub.edu/research/postdocs-phds/jardine-malcolm/)
- [Garcia-Cirera, Beltzane](https://www.iqtc.ub.edu/research/postdocs-phds/garcia-cirera-beltzane/)
- [Alcón, Isaac](https://www.iqtc.ub.edu/research/postdocs-phds/alcon-isaac/)
- [Alarcón Avellán, Andreina Alexandra](https://www.iqtc.ub.edu/research/postdocs-phds/alarcon-avellan-andreina-alexandra/)
- [Telari, Emanuele](https://www.iqtc.ub.edu/research/postdocs-phds/telari-emanuele/)
- [Nieto, Ferran](https://www.iqtc.ub.edu/research/postdocs-phds/nieto-ferran/)
- [Nicholas, James](https://www.iqtc.ub.edu/research/postdocs-phds/nicholas-james/)
- [Das, Mayurika](https://www.iqtc.ub.edu/research/postdocs-phds/das-mayurika/)
- [Rivas-Santisteban, Rafael](https://www.iqtc.ub.edu/research/postdocs-phds/rivas-santisteban-rafael/)
- [I Workshop of Initiation on Quantum Computing](https://www.iqtc.ub.edu/news/1st-workshop-of-initiation-on-quantum-computing/)
- [Noori, Zahra](https://www.iqtc.ub.edu/research/postdocs-phds/noori-zahra/)
- [Computational Resources](https://www.iqtc.ub.edu/research/equipment/equipment/)
- [CATALYSIS, ENERGY AND ENVIRONMENT](https://www.iqtc.ub.edu/research-areas/catalysis-energy-and-environment/)
- [NANOMATERIALS FOR EMERGENT TECHNOLOGIES](https://www.iqtc.ub.edu/research-areas/nanomaterials-for-emergent-technologies/)
- [Valdivia Escribá, Aitor](https://www.iqtc.ub.edu/research/postdocs-phds/valdivia-escriba-aitor/)
- [BIOSYSTEMS, DRUG DISCOVERY AND SOFT MATTER](https://www.iqtc.ub.edu/research-areas/biosystems-drug-discovery-and-soft-matter/)
- [Amazian, Mohamed](https://www.iqtc.ub.edu/research/postdocs-phds/amazian-mohamed/)
- [Computational Modelling: from Molecules to Materials 2026](https://www.iqtc.ub.edu/education-outreach/computational-modelling-from-molecules-to-materials-2026/)
- [Training](https://www.iqtc.ub.edu/education-outreach/training/training/)
- [Molecular Modelling: biomolecules and drug design 2026](https://www.iqtc.ub.edu/education-outreach/molecular-modelling-biomolecules-and-drug-design-2026/)
- [IQTC researcher Carme Rovira receives the 2025 Enrique Moles National Prize](https://www.iqtc.ub.edu/news/ceremony-of-the-2025-national-research-awards-in-barcelona/)
- [Publications 2022](https://www.iqtc.ub.edu/research/publications/publications-2022/)
- [Publications 2023](https://www.iqtc.ub.edu/research/publications/publications-2023/)
- [Publications 2024](https://www.iqtc.ub.edu/research/publications/publications-2024/)
- [Fira d'Empreses: Connecting with Future Scientists](https://www.iqtc.ub.edu/news/fira-dempreses-connecting-with-future-scientists/)
- [New ways to inactivate the influenza virus](https://www.iqtc.ub.edu/news/new-ways-to-inactivate-the-influenza-virus/)
- [Exploring Quantum Mysteries: An Interview with Antonio Acín](https://www.iqtc.ub.edu/news/exploring-quantum-mysteries-an-interview-with-antonio-acin/)
- [II Workshop of Initiation on Quantum Computing](https://www.iqtc.ub.edu/news/ii-workshop-of-initiation-on-quantum-computing/)
- [Article Covers](https://www.iqtc.ub.edu/research/cover/article-covers/)
- [Software development](https://www.iqtc.ub.edu/research/coding-development/coding-software-resources/) - Software developed/collaborated by IQTCUB members
- [iqtc14 cluster](https://www.iqtc.ub.edu/research/equipment/iqtc14-cluster/)
- [Posters IQTC Meeting 2025](https://www.iqtc.ub.edu/education-outreach/conferences-symposium/posters-iqtc-meeting-2025/)
- [IQTC Meeting 2025](https://www.iqtc.ub.edu/education-outreach/conferences-symposium/iqtc-meeting-2025/)
- [La Marató 2024 Funds Respiratory Disease Research](https://www.iqtc.ub.edu/news/la-marato-2024-funds-respiratory-disease-research/)
- [Nucleic Acids Research: The Multimerization Pathway of the Glucocorticoid Receptor](https://www.iqtc.ub.edu/news/nucleic-acids-research-the-multimerization-pathway-of-the-glucocorticoid-receptor/)
- [Clinically-Ready Magnetic Microrobots for Targeted Drug Delivery](https://www.iqtc.ub.edu/news/clinically-ready-magnetic-microrobots-for-targeted-drug-delivery/)
- [Cover of Physical Chemistry Chemical Physics](https://www.iqtc.ub.edu/news/cover-of-physical-chemistry-chemical-physics/)
- [In memory of Dr. Santiago Olivella i Nel·lo (1944–2025)](https://www.iqtc.ub.edu/news/in-memory-of-dr-santiago-olivella-i-nel·lo-1944-2025/)
- [Carme Rovira awarded the National Research Prize in Chemical Science and Technology](https://www.iqtc.ub.edu/news/carme-rovira-awarded-the-national-research-prize-in-chemical-science-and-technology/)
- [NEW TRENDS IN THEORETICAL AND COMPUTATIONAL CHEMISTRY 2025](https://www.iqtc.ub.edu/news/new-trends-in-theoretical-and-computational-chemistry-2025/)
- [The Quantum Universe: Between Mystery and Reality](https://www.iqtc.ub.edu/news/the-quantum-universe-between-mystery-and-reality/)
- [The GREENS Project Wins Award at Sustainability Day 2025](https://www.iqtc.ub.edu/news/the-greens-project-wins-award-at-sustainability-day-2025/)
- [Scientific Advisory Board](https://www.iqtc.ub.edu/iqtc/scientific-advisory-board/)
- [12 IQTC Researchers Among the World’s Most Influential Scientists](https://www.iqtc.ub.edu/news/ub-leads-spain-in-the-stanford-ranking/)
- [Masters](https://www.iqtc.ub.edu/education-outreach/masters/masters/)
- [Conferences & Symposium](https://www.iqtc.ub.edu/education-outreach/conferences-symposium/conferences-symposium/)
- [MXgap: A MXene Learning Tool for Bandgap Prediction](https://www.iqtc.ub.edu/uncategorised/mxgap-a-mxene-learning-tool-for-bandgap-prediction/)
- [Carme Rovira, First Woman Honored in Chemistry at Spain’s National Research Awards](https://www.iqtc.ub.edu/news/first-woman-honored-in-chemistry-at-spains-national-research-awards/)
- [Visual (graphical applications server)](https://www.iqtc.ub.edu/research/equipment/graphical-applications-server/)
- [Portalftp (file transfer server)](https://www.iqtc.ub.edu/research/equipment/portalftp-graphical-applications-server/)
- [gpu](https://www.iqtc.ub.edu/research/equipment/gpu/)
- [iqtc04 cluster](https://www.iqtc.ub.edu/research/equipment/iqtc04-cluster/)
- [Portal (user access servers)](https://www.iqtc.ub.edu/research/equipment/portal-user-access-servers/)
- [iqtc10 cluster](https://www.iqtc.ub.edu/research/equipment/iqtc10-cluster/)
- [iqtc12 cluster](https://www.iqtc.ub.edu/research/equipment/iqtc12-cluster/)
- [iqtc11 cluster](https://www.iqtc.ub.edu/research/equipment/iqtc11-cluster/)
- [iqtc09 cluster](https://www.iqtc.ub.edu/research/equipment/iqtc09-cluster/)
- [cerqt2](https://www.iqtc.ub.edu/research/equipment/cerqt2/)
- [iqtc06 cluster](https://www.iqtc.ub.edu/research/equipment/iqtc06-cluster/)
- [iqtc08 cluster](https://www.iqtc.ub.edu/research/equipment/iqtc08-cluster/)
- [IQTC Members Participate in European Researcher's Night](https://www.iqtc.ub.edu/news/iqtc-members-participate-in-european-researchers-night/)
- [iqtc13 cluster](https://www.iqtc.ub.edu/research/equipment/iqtc13-cluster/)
- [FERTIAMONIA](https://www.iqtc.ub.edu/research/fertiamonia/)
- [Technology Transfer](https://www.iqtc.ub.edu/research/technology-transfer/)
- [Diversity, Inclusion and Equity Commission](https://www.iqtc.ub.edu/iqtc/diec-comission/)
- [First visit of the IQTC to BSC](https://www.iqtc.ub.edu/news/first-visit-of-the-iqtc-to-bsc/)
- [Podcast about Quantum Chemistry](https://www.iqtc.ub.edu/news/podcast-about-quantum-chemistry/)
- [UB Honors Professors for Excellence in Scientific Outreach](https://www.iqtc.ub.edu/news/university-of-barcelona-honors-outstanding-science-communicators-with-2025-awards/)
- [IQTC at 10alamenos9 X edition](https://www.iqtc.ub.edu/news/iqtc-at-10alamenos9-x-edition/)
- [The IQTCUB has released its inaugural Equity Plan](https://www.iqtc.ub.edu/news/the-iqtcub-has-released-its-inaugural-equity-plan/)
- [IQTCUB Equity Plan](https://www.iqtc.ub.edu/iqtc/iqtcub-equity-plan/)
- [ChemInFlow group will be participating in the "18a Festa de la Ciència"](https://www.iqtc.ub.edu/news/cheminflow-group-will-be-participating-in-the-18a-festa-de-la-ciencia/)
- [Direction team](https://www.iqtc.ub.edu/iqtc/direction-team/)
- [Breakthrough in Enzyme Research Enables Tailored Use of Brown Algae Compounds](https://www.iqtc.ub.edu/news/breakthrough-in-brown-algae-compounds-by-university-of-barcelona/)
- [Ángel Morales awarded with a "Consolidación Investigadora"](https://www.iqtc.ub.edu/news/angel-morales-awarded-with-a-consolidacion-investigadora/)
- ["2nd RQTC" Poster and Flash Communication Prizes](https://www.iqtc.ub.edu/news/scq-poster-and-flash-communication-prizes/)
- ["Visions de ciència: l'àtom i els secrets quàntics" - Talks about quantum chemistry](https://www.iqtc.ub.edu/news/visions-de-ciencia-latom-i-els-secrets-quantics-talks-about-quantum-chemistry/)
- [IQTC Women: Carme Rovira](https://www.iqtc.ub.edu/news/iqtc-women-carme-rovira/)
- [Professor Cong Wang Joins IQTC for Catalysis Research](https://www.iqtc.ub.edu/news/professor-cong-wang-joins-iqtc-for-catalysis-research/)
- [Tau protein and neurodegenerative diseases](https://www.iqtc.ub.edu/news/tau-protein-and-neurodegenerative-diseases/)
- [Dr. Francesc Xavier Giménez Font Receives Prestigious Distinction for Scientific Outreach](https://www.iqtc.ub.edu/news/dr-francesc-xavier-gimenez-font-receives-prestigious-distinction-for-scientific-outreach/)
- [A new green RES Success Story about recycling carbon compounds "CO methanation on metal surfaces" led by Ángel Morales García from Universitat de Barcelona](https://www.iqtc.ub.edu/news/a-new-green-res-success-story-about-recycling-carbon-compounds-co-methanation-on-metal-surfaces-led-by-angel-morales-garcia-from-universitat-de-barcelona/)
- [10 IQTC Researchers among the Most Influential in the World](https://www.iqtc.ub.edu/news/9-iqtc-researchers-among-the-most-influential-in-the-world/)
- [UB Project to Minimize Environmental Impact of Micro- and Nanorobots](https://www.iqtc.ub.edu/news/ub-project-to-minimize-environmental-impact-of-micro-and-nanorobots/)
- [Mini-symposium on Materials and Catalysis: Experiments and Modelling](https://www.iqtc.ub.edu/news/mini-symposium-on-materials-and-catalysis-experiments-and-modelling/)
- [Talk by Abdon Peña Francesch on bioinspired protein networks](https://www.iqtc.ub.edu/news/bioinspired-protein-networks-for-adaptive-soft-matter-engineering/)
- [Twins in Catalysis: Merging Theory and Experiment](https://www.iqtc.ub.edu/news/twins-in-catalysis-merging-theory-and-experiment/)
- [Posters IQTC Meeting 2024](https://www.iqtc.ub.edu/education-outreach/conferences-symposium/posters-iqtc-meeting-2024/)
- [IQTC Meeting 2024](https://www.iqtc.ub.edu/news/iqtc-meeting-2024/)
- [Recognition of Scientific Excellence: Severo Ochoa and María de Maeztu Accreditations](https://www.iqtc.ub.edu/news/recognition-of-scientific-excellence-severo-ochoa-and-maria-de-maeztu-accreditations/)
- [Active nano/microsystems in the Spanish context](https://www.iqtc.ub.edu/news/active-nano-microsystems-in-the-spanish-context/)
- [The Ministry of Science, Innovation and Universities hosts the directors of SOMMa centers and units.](https://www.iqtc.ub.edu/news/the-ministry-of-science-innovation-and-universities-hosts-the-directors-of-somma-centers-and-units/)
- [Screening and Biological Evaluation of Soluble Epoxide HydrolaseInhibitors: Assessing the Role of Hydrophobicity in thePharmacophore-Guided Search of Novel Hits](https://www.iqtc.ub.edu/news/screening-and-biological-evaluation-of-soluble-epoxide-hydrolaseinhibitors-assessing-the-role-of-hydrophobicity-in-thepharmacophore-guided-search-of-novel-hits/)
- [Passing of Dr. Juan Novoa](https://www.iqtc.ub.edu/news/passing-of-dr-juan-novoa/)
- [IQTCUB Researchers reveal the Molecular Mechanism of AaNGT, which is involved in a Significant Protein Modification](https://www.iqtc.ub.edu/news/iqtcub-researchers-reveal-the-molecular-mechanism-of-aangt-which-is-involved-in-a-significant-protein-modification/)
- [EPR Workshop](https://www.iqtc.ub.edu/news/epr-workshop/)
- [Beatriz Galindo grants awarded to the IQTC](https://www.iqtc.ub.edu/news/beatriz-galindo-grants-awarded-to-the-iqtc/)
- [Stay of Professor Yongpeng Yang](https://www.iqtc.ub.edu/news/stay-of-professor-yongpeng-yang/)
- [Publication in the MUY INTERESANTE Magazine](https://www.iqtc.ub.edu/news/publication-in-the-muy-interesante-magazine/)
- [Fellowships](https://www.iqtc.ub.edu/education-outreach/fellowships/fellowships/)
- [IQTC Scientific Advisory Board Meeting](https://www.iqtc.ub.edu/news/iqtc-scientific-advisory-board-meeting/)
- [Molecular Modelling: biomolecules and drug design 2024](https://www.iqtc.ub.edu/education-outreach/molecular-modelling-2024/)
- [III Conference of the UB institutes: "Intel·ligència Artificial: Recerca i Societat"](https://www.iqtc.ub.edu/news/iii-conference-of-the-ub-institutes-intel·ligencia-artificial-recerca-i-societat/)
- [Coffee with scientists - International Day of Women and Girls in Science](https://www.iqtc.ub.edu/news/coffee-with-scientists-international-day-of-women-and-girls-in-science/)
- [Five IQTC researchers awarded with a "Consolidación Investigadora"](https://www.iqtc.ub.edu/news/five-iqtc-researchers-awarded-with-a-consolidacion-investigadora/)
- [Computational Modelling: from Molecules to Materials 2023](https://www.iqtc.ub.edu/education-outreach/computational-modelling-2023/)
- [Computational Modelling: from Molecules to Materials 2024](https://www.iqtc.ub.edu/education-outreach/computational-modelling-2024/)
- [Gold Medal of Chemistry 2023 and Best Presentation Prize for Róża Okoń](https://www.iqtc.ub.edu/news/gold-medal-of-chemistry-2023-and-best-presentation-prize-for-roza-okon/)
- [Stay of Professor Jianhua Hou](https://www.iqtc.ub.edu/news/stay-of-professor-jianhua-hou/)
- [The IQTC participates in three research projects for the mitigation and adaptation to climate change](https://www.iqtc.ub.edu/news/the-iqtc-participates-in-three-research-projects-for-the-mitigation-and-adaptation-to-climate-change/)
- [Doctorates](https://www.iqtc.ub.edu/education-outreach/doctorates/doctorats/)
- [MareNostrum 5, the eighth most powerful supercomputer](https://www.iqtc.ub.edu/news/marenostrum-5-the-eighth-most-powerful-supercomputer/)
- [Carme Rovira appointed president of the governing board of the GEQC](https://www.iqtc.ub.edu/news/carme-rovira-appointed-president-of-the-governing-borad-of-the-geqc/)
- [Student's Host Action](https://www.iqtc.ub.edu/news/students-host-action/)
- [8 IQTC Researchers among the Most Influential in the World](https://www.iqtc.ub.edu/news/8-iqtc-researchers-among-the-most-influential-in-the-world/)
- [Collaboration of the IQTC in the TCCM's Advanced Computational Techniques School](https://www.iqtc.ub.edu/news/collaboration-iqtc-tccm-advanced-computational-techniques-school/)
- [IQTC / QTMC meeting 2023](https://www.iqtc.ub.edu/uncategorised/iqtc-qtmc-meeting-2023/)
- [NEW TRENDS IN VIRTUAL REALITY IN CHEMISTRY 2023](https://www.iqtc.ub.edu/education-outreach/new-trends-in-virtual-reality-in-chemistry-2023/)
- [IX IQTCUB Symposium](https://www.iqtc.ub.edu/news/ix-iqtcub-symposium/)
- [X IQTCUB Symposium](https://www.iqtc.ub.edu/news/x-iqtcub-symposium/)
- [Posters at the IQTCUB Symposium 2019](https://www.iqtc.ub.edu/news/posters-at-the-iqtcub-symposium-2019/)
- [NEW TRENDS IN VIRTUAL REALITY IN CHEMISTRY 2023](https://www.iqtc.ub.edu/uncategorised/new-trends-in-virtual-reality-in-chemistry-2023-2/)
- [PDI Postdoctoral](https://www.iqtc.ub.edu/cens-eleccions-iqtc/pdi-post-doctoral/)
- [PDI Predoctoral](https://www.iqtc.ub.edu/cens-eleccions-iqtc/pdi-predoctoral/)
- [PDI Permanent](https://www.iqtc.ub.edu/cens-eleccions-iqtc/pdi-permanent/)
- [Van der Waals crust behind simple parameter that can describe chemical bonds](https://www.iqtc.ub.edu/news/van-der-waals-crust-behind-simple-parameter-that-can-describe-chemical-bonds/)
- [Participation of Professor Rubio in Collaboration between the UB and a British Company](https://www.iqtc.ub.edu/news/participation-of-prof-rubio-in-collaboration-between-the-ub-and-a-british-company/)
- [A hotspot for posttranslational modifications on the androgen receptor dimer interface drives pathology and anti-androgen resistance.](https://www.iqtc.ub.edu/news/a-hotspot-for-posttranslational-modifications-on-the-androgen-receptor-dimer-interface-drives-pathology-and-anti-androgen-resistance/)
- [IQTC Meeting 2022](https://www.iqtc.ub.edu/news/iqtc-meeting-2022/)
- [New Trends in Computational Chemistry - ed. 2022](https://www.iqtc.ub.edu/news/new-trends-in-computational-2/)
- [Angel Morales-Garcia leads a new research group in the Faculty of Chemistry, the CompuMat group](https://www.iqtc.ub.edu/news/angel-morales-garcia-leads-a-new-research-group-in-the-faculty-of-chemistry-the-compumat-group/)
- [Maria Fumanal](https://www.iqtc.ub.edu/iqtc-women/maria-fumanal/)
- [About IQTC](https://www.iqtc.ub.edu/iqtc/about/)
- [THE IQTC CREATES A DIVERSITY, INCLUSION AND EQUITY COMISSION (DIEC)](https://www.iqtc.ub.edu/news/iqtc-creates-diversity-inclusion-and-equity-comission/)
- [Contact IQTC](https://www.iqtc.ub.edu/iqtc/contact/)
- [IX Festa de la Ciència](https://www.iqtc.ub.edu/news/ix-festa-de-la-ciencia/)
- [XVII Fira d'Empreses](https://www.iqtc.ub.edu/news/xvii-fira-dempreses/)
- [Computational Materials Science Laboratory's new social media](https://www.iqtc.ub.edu/news/computational-materials-science-laboratorys-new-social-media/)
- [The ”la Caixa” Foundation's Doctoral INPhINIT Fellowships call is now open](https://www.iqtc.ub.edu/news/the-la-caixa-foundations-doctoral-inphinit-fellowships-call-is-now-open-2/)
- [International networking project in the area of Colloid and Interface Science](https://www.iqtc.ub.edu/news/networking-project-colloid-interface-science/)
- [The ”la Caixa” Foundation's Doctoral INPhINIT Fellowships 2022 call is now open](https://www.iqtc.ub.edu/news/the-la-caixa-foundations-doctoral-inphinit-fellowships-2022-call-is-now-open/)
- [Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 Mpro Protease through Virtual Screening](https://www.iqtc.ub.edu/news/discovery-of-diverse-natural-products-as-inhibitors-of-sars-cov-2-mpro-protease-through-virtual-screening/)
- [Seminars IQTC 2022 on Youtube](https://www.iqtc.ub.edu/news/seminars-iqtc-2022-on-youtube/)
- [New Trends in Computational Chemistry - ed. 2022 - Registration](https://www.iqtc.ub.edu/uncategorised/new-trends-in-computational-chemistry-2022-registration/)
- [Molecular Modelling Summer Courses](https://www.iqtc.ub.edu/news/molecular-modelling-summer-courses/)
- [8 IQTC researchers in the Stanford Ranking 2022](https://www.iqtc.ub.edu/news/8-iqtc-researchers-in-the-stanford-ranking-2022/)
- [Francesc Illas, Medal of the Spanish Royal Society of Chemistry](https://www.iqtc.ub.edu/news/francesc-illas-medal-of-the-spanish-royal-society-of-chemistry/)
- [Molecular memory near room temperature in an iron polyanionic complex](https://www.iqtc.ub.edu/news/molecular-memory-near-room-temperature-in-an-iron-polyanionic-complex/)
- [IQTC renews its accreditation as María de Maeztu Unit of Excellence](https://www.iqtc.ub.edu/news/iqtc-renews-its-accreditation-as-maria-de-maeztu-unit-of-excellence/)
- [The ”la Caixa” Foundation's Doctoral INPhINIT Fellowships 2023 call is now open](https://www.iqtc.ub.edu/news/the-la-caixa-foundations-doctoral-inphinit-fellowships-2023-call-is-now-open/)
- [Publications 2021](https://www.iqtc.ub.edu/research/publications/publications-2021/)
- [School on kinetics and dynamics of chemical reactions](https://www.iqtc.ub.edu/news/school-on-kinetics-and-dynamics-of-chemical-reactions/)
- [Dissemination projects](https://www.iqtc.ub.edu/education-outreach/dissemination-projects/dissemination-projects/)
- [Francesc Viñes becomes an ICREA Academia Awardee](https://www.iqtc.ub.edu/news/francesc-vines-icrea-awardee/)
- [Gender gap in research and academia](https://www.iqtc.ub.edu/iqtc-women/gender-gap-in-research-and-academia/)
- [Molecular Modelling: biomolecules and drug design 2023](https://www.iqtc.ub.edu/education-outreach/molecular-modelling-2023/)
- [Laia Navarro](https://www.iqtc.ub.edu/iqtc-women/laia-navarro/)
- [Salomé Llabrés Prat](https://www.iqtc.ub.edu/iqtc-women/salome-llabres-prat/)
- [International Day of Women and Girls in Science](https://www.iqtc.ub.edu/uncategorised/international-day-of-women-and-girls-in-science/)
- [Highlights 2021](https://www.iqtc.ub.edu/research/highlights/highlights-2021/highlights-2021/)
- [Assessing the activity of Ni clusters supported on TiC(001) toward CO2 and H2 dissociation.](https://www.iqtc.ub.edu/research/highlights/highlights-2021/assessing-the-activity-of-ni-clusters-supported-on-tic001-toward-co2-and-h2-dissociation/)
- [CO oxidation activity of Pt/CeO2 catalysts below 0°C: platinum loading effects.](https://www.iqtc.ub.edu/research/highlights/highlights-2021/co-oxidation-activity-of-pt-ceo2-catalysts-below-0c-platinum-loading-effects/)
- [Highlights 2020](https://www.iqtc.ub.edu/research/highlights/2020/highlights-2020/)
- [New Device to Control the Functionality of Graphene Based Materials](https://www.iqtc.ub.edu/news/new-device-to-control-the-functionality-of-graphene-based-materials/)
- [Media](https://www.iqtc.ub.edu/uncategorised/media/)
- [Media](https://www.iqtc.ub.edu/uncategorised/media/)
- [Call for EM master's scholarships](https://www.iqtc.ub.edu/news/now-it-is-opened-the-call-for-applications-for-the-erasmus-mundus-masters-scholarships-in-tccm-the-process-will-last-until-february-23rd/)
- [The IDEADED-UB (IQTC) collaboration bears fruit](https://www.iqtc.ub.edu/news/the-ideaded-ub-collaboration-bears-fruit/)
- [New Trends in Computational Chemistry -ed. 2022 - Program](https://www.iqtc.ub.edu/education-outreach/new-trends-2/new-trends-in-computational-chemistry-2022-program/)
- [MXenes à la Carte](https://www.iqtc.ub.edu/news/mxenes-a-la-carte/)
- [Carbon Charted on Metals](https://www.iqtc.ub.edu/news/carbon-charted-on-metals/)
- [Computational Modelling: from Molecules to Materials 2022](https://www.iqtc.ub.edu/education-outreach/computational-modelling-from-molecules-to-materials-2/)
- [Molecular Modelling: biomolecules and drug design 2022](https://www.iqtc.ub.edu/education-outreach/advanced-molecular-modelling-2/)
- [PDI Doctor Temporal](https://www.iqtc.ub.edu/cens-eleccions-iqtc/pdi-doctor-temporal/)
- [Computational Modelling: from Molecules to Materials 2021](https://www.iqtc.ub.edu/education-outreach/computational-modelling-from-molecules-to-materials/)
- [Advanced Molecular Modelling: biomolecules and drug design 2021](https://www.iqtc.ub.edu/education-outreach/advanced-molecular-modelling/)
- [PAS](https://www.iqtc.ub.edu/cens-eleccions-iqtc/pas/)
- [Cens Eleccions IQTC](https://www.iqtc.ub.edu/cens-eleccions-iqtc/cens-eleccions-iqtc/)
- [The Spanish Royal Society of Chemistry (RSEQ) honors researchers Francesc Illas and Albert C. Aragonès](https://www.iqtc.ub.edu/news/the-spanish-royal-society-of-chemistry-honors-researchers-francesc-illas-and-albert-cortijos/)
- [Roc Matheu has been awarded the La Caixa junior leader fellowship 2/3](https://www.iqtc.ub.edu/news/roc-matheu-has-been-awarded-the-la-caixa-junior-leader-fellowship/)
- [Albert Bruix has been awarded the La Caixa junior leader fellowship 1/3](https://www.iqtc.ub.edu/news/albert-bruix-has-been-awarded-the-la-caixa-junior-leader-fellowship/)
- [Albert C. Aragonès has been awarded the La Caixa junior leader fellowship 3/3](https://www.iqtc.ub.edu/news/albert-c-aragones-has-been-awarded-the-la-caixa-junior-leader-fellowship/)
- [Hèctor Prats García is awarded the Extraordinary Doctoral Prize of the UB](https://www.iqtc.ub.edu/news/hector-prats-garcia-is-awarded-the-extraordinary-doctoral-prize-of-the-ub/)
- [Josep Puigmartí wins an EIC Grant on Magnetoelectric 3D printing technology](https://www.iqtc.ub.edu/news/josep-puigmarti-wins-an-eic-grant-on-magnetoelectric-3d-printing-technology/)
- [Eliseo Ruiz honoured with ICREA Academy 2021 recognition](https://www.iqtc.ub.edu/news/eliseo-ruiz-honoured-with-icrea-academy-2021-recognition/)
- [Coffee with Female Scientists](https://www.iqtc.ub.edu/news/coffee-with-female-scientists/)
- [Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides](https://www.iqtc.ub.edu/news/artificial-intelligence-catalyst-co2/)
- [Albert Cortijos wins the Ramon Margalef Prize for the best article published in a journal in the field of Experimental and Health Sciences](https://www.iqtc.ub.edu/news/albert-cortijos-wins-the-ramon-margalef-prize-for-the-best-article-published-in-a-journal-in-the-field-of-experimental-and-health-sciences/)
- [Magnetoresistance in metalloporphyrin-based wires at RT](https://www.iqtc.ub.edu/news/magnetoresistance-in-metalloporphyrin-based-wires-at-rt/)
- [Breaking H2: MXenes continue a steady progress in catalysis](https://www.iqtc.ub.edu/news/breaking-h2-mxenes-continue-a-steady-progress-in-catalysis/)
- [Inauguration of the exhibition ROSALIND FRANKLIN](https://www.iqtc.ub.edu/news/rosalind-franklin-exposicio/)
- ["A Submillimeter Continuous Variable Stiffness Catheter for Compliance Control" highlighted as frontispiece in Advanced Science](https://www.iqtc.ub.edu/news/a-submillimeter-continuous-variable-stiffness-catheter-for-compliance-control-highlighted-as-frontispiece-in-advance-science/)
- [Adjusting exchange and correlation for a better description of transition metals](https://www.iqtc.ub.edu/news/adjusting-exchange-and-correlation-for-a-better-description-of-transition-metals/)
- [New Trends in Computational Chemistry -ed. 2021 - Program](https://www.iqtc.ub.edu/education-outreach/new-trends/new-trends-in-computational-chemistry-2021-program/)
- [New Trends in Computational Chemistry - ed. 2021 - September 9th and 10th](https://www.iqtc.ub.edu/education-outreach/new-trends/new-trends-in-computational/)
- [New Trends in Computational Chemistry - ed. 2021 - Registration](https://www.iqtc.ub.edu/education-outreach/new-trends/new-trends-in-computational-chemistry-2021-registration/)
- [On Electrons and Machine Learning Force Fields](https://www.iqtc.ub.edu/education-outreach/new-trends/abstract-alexandr-tkatchenko/)
- [From Big Data to Smart Data: Data-Efficient Machine Learning for Materials and Energy Research](https://www.iqtc.ub.edu/education-outreach/new-trends/abstract-karsten-reuter/)
- [Teaching a Neural Network about Chemical Reactivity](https://www.iqtc.ub.edu/education-outreach/new-trends/abstract-olexandr-isayev/)
- [Modelling of Complex Energy Materials with Machine Learning](https://www.iqtc.ub.edu/education-outreach/new-trends/abstract-artrith-nongnuch/)
- [Development of new and highly accurate density functionals with machine learning](https://www.iqtc.ub.edu/education-outreach/new-trends/abstract-marivi-fernandez-serra/)
- [AI-enhanced manufacturing: a common data-driven framework for industrial applications](https://www.iqtc.ub.edu/education-outreach/new-trends/abstract-federico-zipoli/)
- [Combining data science with quantum chemistry: Industrial applications in Healthcare and Electronics](https://www.iqtc.ub.edu/education-outreach/new-trends/abstract-gerit-brandenburg/)
- [Grants for the Requalification of the Spanish University System](https://www.iqtc.ub.edu/news/grants-spanish-university-system/)
- [IQTC Women](https://www.iqtc.ub.edu/uncategorised/iqtc-women/)
- [IQTC Women: Anabel Jurado](https://www.iqtc.ub.edu/news/iqtc-women-anabel-jurado/)
- [The importance of sugars: Carme Rovira in an article in El País](https://www.iqtc.ub.edu/news/the-importance-of-sugars-carme-rovira-in-an-article-in-el-pais/)
- [IQTC Women: Carme Sousa](https://www.iqtc.ub.edu/news/iqtc-women-carme-sousa/)
- [IQTC Women: Irene Cuxart](https://www.iqtc.ub.edu/news/iqtc-women-irene-cuxart/)
- [IQTC Women: Beatriz Piniello](https://www.iqtc.ub.edu/news/iqtc-women-beatriz-piniello/)
- [IQTC Women: Salomé Llabrés](https://www.iqtc.ub.edu/news/iqtc-women-salome-llabres/)
- [IQTC Women: Laia Navarro](https://www.iqtc.ub.edu/news/iqtc-women-laia-navarro/)
- [IQTC Women: Laia Navarro](https://www.iqtc.ub.edu/news/iqtc-women-laia-navarro/)
- [IQTC Women: Mª Nuria Peralta](https://www.iqtc.ub.edu/news/iqtc-women-nuria-peralta/)
- [IQTC Women: Lorena Vega](https://www.iqtc.ub.edu/news/iqtc-women-lorena-vega/)
- [IQTC Women: Silvia Gómez Coca](https://www.iqtc.ub.edu/news/iqtc-women-silvia-gomez/)
- [IQTC Women: Beste Ozaydin](https://www.iqtc.ub.edu/news/iqtc-women-beste-ozaydin/)
- [IQTC Women: Mercè Deumal](https://www.iqtc.ub.edu/news/iqtc-women-merce-deumal/)
- [IQTC Women: Alba Nin-Hill](https://www.iqtc.ub.edu/news/iqtc-women-alba-nin/)
- [Simulating microgravity conditions on Earth](https://www.iqtc.ub.edu/news/simulating-microgravity-conditions-on-earth/)
- [Machine Learning for Scientific Applications](https://www.iqtc.ub.edu/education-outreach/machine-learning-for-scientific-applications/)
- [Publications 2018](https://www.iqtc.ub.edu/research/publications/publications-2018/)
- [Publications 2019](https://www.iqtc.ub.edu/research/publications/publications-2019/)
- [Publications 2020](https://www.iqtc.ub.edu/research/publications/publications-2020/)
- [Irreversible structural dynamics on the surface of bimetallic PtNi alloy catalyst under alternating oxidizing and reducing environments.](https://www.iqtc.ub.edu/research/highlights/2020/irreversible-structural-dynamics-on-the-surface-of-bimetallic-ptni-alloy-catalyst-under-alternating-oxidizing-and-reducing-environments/)
- [Limitations of the equivalent core model for understanding core-level spectroscopies.](https://www.iqtc.ub.edu/research/highlights/2020/limitations-of-the-equivalent-core-model-for-understanding-core-level-spectroscopies/)
- [2D Hexagonal covalent organic radical frameworks as tunable correlated electron systems.](https://www.iqtc.ub.edu/research/highlights/2020/2d-hexagonal-covalent-organic-radical-frameworks-as-tunable-correlated-electron-systems/)
- [Effect of pH on the supramolecular structure of helicobacter pylori urease by molecular dynamics simulations.](https://www.iqtc.ub.edu/research/highlights/2020/effect-of-ph-on-the-supramolecular-structure-of-helicobacter-pylori-urease-by-molecular-dynamics-simulations/)
- [A single point mutation converts GH84 O-GlcNAc hydrolases into phosphorylases. Experimental and theoretical evidence.](https://www.iqtc.ub.edu/research/highlights/2020/a-single-point-mutation-converts-gh84-o-glcnac-hydrolases-into-phosphorylases-experimental-and-theoretical-evidence/)
- [On the binding of congo red to amyloid fibrils.](https://www.iqtc.ub.edu/research/highlights/2020/on-the-binding-of-congo-red-to-amyloid-fibrils/)
- [Molecular determinants for the activation/inhibition of bak protein by BH3 peptides.](https://www.iqtc.ub.edu/research/highlights/2020/molecular-determinants-for-the-activation-inhibition-of-bak-protein-by-bh3-peptides/)
- [CANDYBOTS: a new generation of 3D‐printed sugar‐based transient small‐scale robots.](https://www.iqtc.ub.edu/research/highlights/2020/candybots-a-new-generation-of-3d‐printed-sugar‐based-transient-small‐scale-robots-2/)
- [Direct and fast assessment of antimicrobial surface activity using molecular dynamics simulation and time-lapse imaging.](https://www.iqtc.ub.edu/research/highlights/2020/direct-and-fast-assessment-of-antimicrobial-surface-activity-using-molecular-dynamics-simulation-and-time-lapse-imaging/)
- [Two different mechanisms of stabilization of regular p-stacks of radicals in switchable dithiazolyl-based materials.](https://www.iqtc.ub.edu/research/highlights/2020/two-different-mechanisms-of-stabilization-of-regular-p-stacks-of-radicals-in-switchable-dithiazolyl-based-materials/)
- [Nido-Cage···pi bond: a non-covalent interaction between boron clusters and aromatic rings and its applications.](https://www.iqtc.ub.edu/research/highlights/2020/nido-cage···pi-bond-a-non-covalent-interaction-between-boron-clusters-and-aromatic-rings-and-its-applications/)
- [Tuning Single-Molecule Conductance in Metalloporphyrin-Based Wires via Supramolecular Interactions.](https://www.iqtc.ub.edu/research/highlights/2020/tuning-single-molecule-conductance-in-metalloporphyrin-based-wires-via-supramolecular-interactions/)
- [Engineering polar oxynitrides: hexagonal perovskite BaWON2.](https://www.iqtc.ub.edu/research/highlights/2020/engineering-polar-oxynitrides-hexagonal-perovskite-bawon2/)
- [MXenes as promising catalysts for water dissociation.](https://www.iqtc.ub.edu/research/highlights/2020/mxenes-as-promising-catalysts-for-water-dissociation/)
- [Quantum equilibration of the double-proton transfer in a model system porphine.](https://www.iqtc.ub.edu/research/highlights/2020/quantum-equilibration-of-the-double-proton-transfer-in-a-model-system-porphine/)
- [Multiscale study of the mechanism of catalytic CO2 hydrogenation: role of the Ni(111) facets.](https://www.iqtc.ub.edu/research/highlights/2020/multiscale-study-of-the-mechanism-of-catalytic-co2-hydrogenation-role-of-the-ni111-facets/)
- [Stereochemical Analysis of Molecular Fragments](https://www.iqtc.ub.edu/uncategorised/program-for-the-stereochemical-analysis-of-molecular-fragments-by-means-of-continous-shape-measures-and-associated-tools/)
- [Effect of nanoparticles in molten salts – MD simulations and experimental study.](https://www.iqtc.ub.edu/research/highlights/2020/effect-of-nanoparticles-in-molten-salts-md-simulations-and-experimental-study/)
- [DFT exchange-correlation functionals](https://www.iqtc.ub.edu/uncategorised/dft-exchange-correlation-functionals-aimed-at-maximizing-the-accuracy-in-describing-a-broad-set-of-properties-of-transition-metal-systems/)
- [Understanding the abnormal thermal behavior of nanofluids through infrared thermography and thermo-physical characterization](https://www.iqtc.ub.edu/news/understanding-the-abnormal-thermal-behavior-of-nanofluids-through-infrared-thermography-and-thermo-physical-characterization/)
- [Computational Catalysis for A Greener Future](https://www.iqtc.ub.edu/news/computacional-catalysis-for-a-greener-future/)
- [Controlling the pairing of π-conjugated electrons in 2D covalent organic radical frameworks](https://www.iqtc.ub.edu/news/controlling-pairing-of-π-conjugated-electrons-in-2d-covalent-organic-radical-frameworks/)
- [IQTC Seminar: Benedetta Menucci](https://www.iqtc.ub.edu/education-outreach/iqtc-seminar-bendetta-menucci/)
- [Structure-sensitive scaling relations among carbon-containing species and their possible impact on CO2 electroreduction](https://www.iqtc.ub.edu/news/structure-sensitive-scaling-relations-among-carbon-containing-species-and-their-possible-impact-on-co2-electroreduction/)
- [Transfer Technology Process at the UB](https://www.iqtc.ub.edu/education-outreach/technology-transfer-seminar/)
- [Fragment dissolved molecular dynamics](https://www.iqtc.ub.edu/research/coding-development/fragment-dissolved-molecular-dynamics/)
- [BDiffusionCrowd](https://www.iqtc.ub.edu/research/coding-development/bdiffusioncrowd/)
- [Combinatorial-K-means-clustering](https://www.iqtc.ub.edu/uncategorised/combinatorial-k-means-clustering/)
- [PolyTitration](https://www.iqtc.ub.edu/uncategorised/polytitration/)
- [CO oxidation activity of Pt/CeO2 catalysts below 0°C: platinum loading effects](https://www.iqtc.ub.edu/news/co-oxidation-activity/)
- [Radical 2D Materials Respond under Pressure](https://www.iqtc.ub.edu/news/radical-2d-materials-change-under-pressure/)
- [Gender balance in research, why is so important?](https://www.iqtc.ub.edu/news/gender-balance-in-research-why-is-so-important/)
- [IQTC Virtual Meeting 2021](https://www.iqtc.ub.edu/education-outreach/conferences-symposium/iqtc-virtual-meeting-2021/)
- [Carles Curutchet has been awarded an EU Marie Curie INT](https://www.iqtc.ub.edu/news/carles-curutchet-has-been-awarded-an-eu-marie-curie-int/)
- [ICREA research professor Carme Rovira, awarded in the ERC 2020 Synergy Grants call](https://www.iqtc.ub.edu/news/icrea-research-professor-carme-rovira-awarded-in-the-erc-2020-synergy-grants-call/)
- [Mercè Deumal the new delegate of the Theoretical and Computational Chemistry Division in EuChemS](https://www.iqtc.ub.edu/news/merce-deumal-is-the-new-delegate-theoretical-and-computational-chemistry-division-euchems/)
- [XRQTC disseminating video](https://www.iqtc.ub.edu/iqtc/xrqtc-disseminating-video/)
- [Our Modmol© APP is now available!](https://www.iqtc.ub.edu/news/modmol/)
- [CANDYBOTS: A New Generation of 3D‐Printed Sugar‐Based Transient Small‐Scale Robots](https://www.iqtc.ub.edu/news/candybots-a-new-generation-of-3d‐printed-sugar‐based-transient-small‐scale-robots/)
- [Federico Calle chosen as a contributor to the Emerging Investigators 2020 issue](https://www.iqtc.ub.edu/news/ppccp-contributors-emerging-investigators-2020/)
- [Designed a new family of molecules with high affinity  with altered receptors in neurodegenerative diseases](https://www.iqtc.ub.edu/news/designed-new-family-of-molecules/)
- [Neutral Organic Radical Formation by Chemisorption on Metal Surfaces](https://www.iqtc.ub.edu/news/chemisorption-radical-formation/)
- [Morphology of TiO2 Nanoparticles and Photocatalytic activity](https://www.iqtc.ub.edu/news/morphology-tio2/)
- [Study of antiviral compounds against SARS-CoV-2](https://www.iqtc.ub.edu/news/inhibidores-de-la-proteasa-mpro-del-virus-covid-19/)
- [Aromaticity in Boron Clusters: Too Persistent to Give Up](https://www.iqtc.ub.edu/news/aromaticity-in-boron-clusters/)
- [Predicting the Effect of Dopants on CO2 Adsorption on Transition Metal Carbides: Case Study on TiC (001)](https://www.iqtc.ub.edu/news/predicting-the-effect-of-dopants-on-co2-adsorption-on-transition-metal-carbides-case-study-on-tic-001/)
- [Ultra-high selectivity biogas upgrading through porous MXenes](https://www.iqtc.ub.edu/news/ultra-high-selectivity-biogas-upgrading-through-porous-mxenes/)
- [An Epoxide Intermediate in Glycosidase Catalysis](https://www.iqtc.ub.edu/news/an-epoxide-intermediate-in-glycosidase-catalysis/)
- [Study of Inhibitors of the Protein-S of the COVID 19 virus](https://www.iqtc.ub.edu/news/protein-s-covid-19/)
- [Highlights 2019](https://www.iqtc.ub.edu/research/highlights/2019h/highlights-2019/)
- [Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors](https://www.iqtc.ub.edu/research/highlights/2019h/effect-of-set-up-protocols-on-the-accuracy-of-alchemical-free-energy-calculation-over-a-set-of-ack1-inhibitors/)
- [Effect of charge regulation and conformational equilibria in the stretching properties of weak polyelectrolytes](https://www.iqtc.ub.edu/research/highlights/2019h/effect-of-charge-regulation-and-conformational-equilibria-in-the-stretching-properties-of-weak-polyelectrolytes/)
- [Deciphering the enzymatic mechanism of sugar ring contraction in UDP-apiose biosynthesis](https://www.iqtc.ub.edu/research/highlights/2019h/deciphering-the-enzymatic-mechanism-of-sugar-ring-contraction-in-udp-apiose-biosynthesis/)
- [Development of a structure-bsed pH-dependent lipophilicity scale of amino acids from continuum solvation calculations](https://www.iqtc.ub.edu/research/highlights/2019h/development-of-a-structure-bsed-ph-dependent-lipophilicity-scale-of-amino-acids-from-continuum-solvation-calculations/)
- [Spectral variability in phycocyanin cryptophyte antenna complexes is controlled by changes in the α polypeptide chains](https://www.iqtc.ub.edu/research/highlights/2019h/spectral-variability-in-phycocyanin-cryptophyte-antenna-complexes-is-controlled-by-changes-in-the-α-polypeptide-chains/)
- [Grazynes: carbon-based two-dimensional composites with anisotropic properties](https://www.iqtc.ub.edu/research/highlights/2019h/grazynes-carbon-based-two-dimensional-composites-with-anisotropic-properties/)
- [Rotational energy relaxation quantum dynamics of a diatomic molecule in a superfluid helium nanodroplet and study of the hydrogen isotopes case](https://www.iqtc.ub.edu/research/highlights/2019h/rotational-energy-relaxation-quantum-dynamics-of-a-diatomic-molecule-in-a-superfluid-helium-nanodroplet-and-study-of-the-hydrogen-isotopes-case/)
- [The gas phase oxidation of HCOOH by Cl and NH2 radicals. Proton coupled electron transfer versus hydrogen atom transfer](https://www.iqtc.ub.edu/research/highlights/2019h/the-gas-phase-oxidation-of-hcooh-by-cl-and-nh2-radicals-proton-coupled-electron-transfer-versus-hydrogen-atom-transfer/)
- [Ion-pair formation in neutral potassium-neutral pyrimidine collisions: electron transfer experiments](https://www.iqtc.ub.edu/research/highlights/2019h/ion-pair-formation-in-neutral-potassium-neutral-pyrimidine-collisions-electron-transfer-experiments/)
- [Pressure selection for non-reactive and reactive pressure-swing distillation](https://www.iqtc.ub.edu/research/highlights/2019h/pressure-selection-for-non-reactive-and-reactive-pressure-swing-distillation/)
- [Kinetic Monte Carlo simulations unveil synergic effects at work on bifunctional catalysts](https://www.iqtc.ub.edu/research/highlights/2019h/kinetic-monte-carlo-simulations-unveil-synergic-effects-at-work-on-bifunctional-catalysts/)
- [Using density functional calculations to elucidate atomic ordering of Pd-Rh nanoparticles at sizes relevant for catalytic applications](https://www.iqtc.ub.edu/research/highlights/2019h/using-density-functional-calculations-to-elucidate-atomic-ordering-of-pd-rh-nanoparticles-at-sizes-relevant-for-catalytic-applications/)
- [[UF6]2-: A molecular hexafluorido actinide(IV) complex with compensating spin and orbital magnetic moments](https://www.iqtc.ub.edu/research/highlights/2019h/uf62-a-molecular-hexafluorido-actinideiv-complex-with-compensating-spin-and-orbital-magnetic-moments/)
- [Effects of temperature on the shape and symmetry of molecules and solids](https://www.iqtc.ub.edu/research/highlights/2019h/effects-of-temperature-on-the-shape-and-symmetry-of-molecules-and-solids/)
- [Structure and properties of nanosilicates with olivine (Mg2SiO4)N and pyroxene (MgSiO3)N compositions](https://www.iqtc.ub.edu/research/highlights/2019h/structure-and-properties-of-nanosilicates-with-olivine-mg2sio4n-and-pyroxene-mgsio3n-compositions/)
- [Reorganization of intermolecular interactions in the polymorphic phase transition of a prototypical dithiazolyl-based bistable material](https://www.iqtc.ub.edu/research/highlights/2019h/reorganization-of-intermolecular-interactions-in-the-polymorphic-phase-transition-of-a-prototypical-dithiazolyl-based-bistable-material/)
- [Deactivation of excited states in transition metal complexes: Insight from computational chemistry](https://www.iqtc.ub.edu/research/highlights/2019h/deactivation-of-excited-states-in-transition-metal-complexes-insight-from-computational-chemistry/)
- [Interplay between the gentlest ascent dynamics method and conjugate directions to locate transition states](https://www.iqtc.ub.edu/research/highlights/2019h/interplay-between-the-gentlest-ascent-dynamics-method-and-conjugate-directions-to-locate-transition-states/)
- [Director's welcome](https://www.iqtc.ub.edu/iqtc/director-s-welcome-2/)
- [Right to information regarding the processing of personal data](https://www.iqtc.ub.edu/iqtc/right-to-information/)
- [App MODMOL(C) Privacy Policy](https://www.iqtc.ub.edu/education-outreach/dissemination-projects/app-modmol-privacy-policy/)
- [Premio de la Real Sociedad Española de Química 2020 al Dr. Santiago Álvarez](https://www.iqtc.ub.edu/news/premios-2020-rseq-alvarez/)
- [Press-Release: New IQTC Webpage](https://www.iqtc.ub.edu/news/new-iqtc-webpage/)
- [Cooperative labelling of amyloids](https://www.iqtc.ub.edu/news/cooperative-labelling-of-amyloids/)
- [Highlights 2018](https://www.iqtc.ub.edu/research/highlights/2018/highlights-2018/)
- [Towards understanding the role of carbon atoms on transition metal surfaces: Implications for catalysis](https://www.iqtc.ub.edu/news/towards-understanding-the-role-of-carbon-atoms-on-transition-metal-surfaces-implications-for-catalysis/)
- [Director's welcome](https://www.iqtc.ub.edu/iqtc/director-s-welcome/)
- [Highlights 2017](https://www.iqtc.ub.edu/research/highlights/2017/highlights-2017/)
- [Highlights 2012](https://www.iqtc.ub.edu/research/highlights/2012/highlights-2012/)
- [Highlights 2013](https://www.iqtc.ub.edu/research/highlights/2013/highlights-2013/)
- [Highlights 2014](https://www.iqtc.ub.edu/research/highlights/2014/highlights-2014/)
- [Highlights 2015](https://www.iqtc.ub.edu/research/highlights/2015/highlights-2015/)
- [Highlights 2016](https://www.iqtc.ub.edu/research/highlights/2016/highlights-2016/)
- [Research highlights](https://www.iqtc.ub.edu/research/research-highlights/)
- [Quantum-classical dynamics of the capture of neon atoms by superfluid helium nanodroplets](https://www.iqtc.ub.edu/research/highlights/2018/quantum-classical-dynamics-of-the-capture-of-neon-atoms-by-superfluid-helium-nanodroplets/)
- [Tropospheric oxidation of methyl hydrotrioxide (CH3OOOH) by hydroxyl radical](https://www.iqtc.ub.edu/research/highlights/2018/tropospheric-oxidation-of-methyl-hydrotrioxide-ch3oooh-by-hydroxyl-radical/)
- [The reactivity of the Cyclopropyl cyanide in Titan’s atmosphere: a possible prebiotic mechanism](https://www.iqtc.ub.edu/research/highlights/2018/the-reactivity-of-the-cyclopropyl-cyanide-in-titans-atmosphere-a-possible-prebiotic-mechanism/)
- [Modeling and subtleties of K-Ras and Calmodulin interaction](https://www.iqtc.ub.edu/research/highlights/2018/modeling-and-subtleties-of-k-ras-and-calmodulin-interaction/)
- [Macromolecular diffusion in crowded media beyond the hard-sphere model](https://www.iqtc.ub.edu/research/highlights/2018/macromolecular-diffusion-in-crowded-media-beyond-the-hard-sphere-model/)
- [Palladium-mediated enzyme activation suggests multiphase initiation of glycogenesis](https://www.iqtc.ub.edu/research/highlights/2018/palladium-mediated-enzyme-activation-suggests-multiphase-initiation-of-glycogenesis-2/)
- [Computational Sudy of the Aza-Michael Addition of the Flavonoid (+)-Taxifolin in Inhibition of β-Amyloid Fibril Aggregation](https://www.iqtc.ub.edu/research/highlights/2018/computational-sudy-of-the-aza-michael-addition-of-the-flavonoid-taxifolin-in-inhibition-of-β-amyloid-fibril-aggregation/)
- [Double CH activation of a masked cationic bismuth amide](https://www.iqtc.ub.edu/research/highlights/2018/double-ch-activation-of-a-masked-cationic-bismuth-amide/)
- [Electronic energy transfer in biomacromolecules](https://www.iqtc.ub.edu/research/highlights/2018/electronic-energy-transfer-in-biomacromolecules/)
- [Control over Near-Ballistic Electron Transport through Formation of Parallel Pathways in a Single-Molecule Wire](https://www.iqtc.ub.edu/research/highlights/2018/control-over-near-ballistic-electron-transport-through-formation-of-parallel-pathways-in-a-single-molecule-wire/)
- [CO2 Abatement Using Two-Dimensional MXene Carbides](https://www.iqtc.ub.edu/research/highlights/2018/co2-abatement-using-two-dimensional-mxene-carbides/)
- [Taming a monomeric Cu(n6-C6H6)+ complex with silylene](https://www.iqtc.ub.edu/research/highlights/2018/taming-a-monomeric-cun6-c6h6-complex-with-silylene/)
- [The role of metal/oxide interfaces for long-range metal particle activation during CO oxidation](https://www.iqtc.ub.edu/research/highlights/2018/the-role-of-metal-oxide-interfaces-for-long-range-metal-particle-activation-during-co-oxidation/)
- [Conducting Anilate-Based Mixed-Valence Fe(II)Fe(III) Coordination Polymer: Smallpolaron Hopping Model for Oxalate-Type Fe(II)Fe(III) 2D Networks](https://www.iqtc.ub.edu/research/highlights/2018/conducting-anilate-based-mixed-valence-feiifeiii-coordination-polymer-smallpolaron-hopping-model-for-oxalate-type-feiifeiii-2d-networks/)
- [Properties of hydrated TiO2 and SiO2 nanoclusters: dependence on size, temperature and water vapour pressure](https://www.iqtc.ub.edu/research/highlights/2018/properties-of-hydrated-tio2-and-sio2-nanoclusters-dependence-on-size-temperature-and-water-vapour-pressure/)
- [Theoretical evidence for the direct 3MLCT-HS deactivation in the light-induced spin crossover of Fe(II)–polypyridyl complexes](https://www.iqtc.ub.edu/research/highlights/2018/theoretical-evidence-for-the-direct-3mlct-hs-deactivation-in-the-light-induced-spin-crossover-of-feii-polypyridyl-complexes/)
- [General concepts, assumptions, drawbacks and misuses in kinetic Monte Carlo and microkinetic modelling simulations applied to computational heterogeneous catalysis](https://www.iqtc.ub.edu/research/highlights/2018/general-concepts-assumptions-drawbacks-and-misuses-in-kinetic-monte-carlo-and-microkinetic-modelling-simulations-applied-to-computational-heterogeneous-catalysis/)
- [Immission Assessment Inside an Industrial Ventilated Room Using CFD.](https://www.iqtc.ub.edu/research/highlights/2018/immission-assessment-inside-an-industrial-ventilated-room-using-cfd/)
- [Exploring potential energy surfaces with gentlest ascent dynamics in combination with the shrinking dimer method and Newtonian dynamics.](https://www.iqtc.ub.edu/research/highlights/2018/exploring-potential-energy-surfaces-with-gentlest-ascent-dynamics-in-combination-with-the-shrinking-dimer-method-and-newtonian-dynamics/)
- [The magnetic fingerprint of dithiazolyl-based molecule magnets](https://www.iqtc.ub.edu/research/highlights/2018/the-magnetic-fingerprint-of-dithiazolyl-based-molecule-magnets/)
- [Energetic evaluation of swing adsorption processes for CO2 capture in selected MOFs and zeolites: effect of impurities](https://www.iqtc.ub.edu/research/highlights/2018/energetic-evaluation-of-swing-adsorption-processes-for-co2-capture-in-selected-mofs-and-zeolites-effect-of-impurities/)
- [New article published by Dr. Carme Rovira's team on Nature Catalysis](https://www.iqtc.ub.edu/news/new-article-published-by-dr-carme-roviras-team-on-nature-catalysis/)
- [Seminar: Pt-Containing Nanostructured Electrocatalysts for Low-Temperature Fuel Cells](https://www.iqtc.ub.edu/news/seminar-pt-containing-nanostructured-electrocatalysts-for-low-temperature-fuel-cells/)
- [Introductory course to Theoretical and Computational Chemistry 2019!](https://www.iqtc.ub.edu/news/introductory-course-to-theoretical-and-computational-chemistry-2019/)
- [Seminar: Application of theoretical computations in studying reaction mechanisms and reactivity of organic compounds](https://www.iqtc.ub.edu/news/seminar-application-of-theoretical-computations-in-studying-reaction-mechanisms-and-reactivity-of-organic-compounds/)
- [2019 PCCP Emerging Investigator Lectureship: awarded to Dr Federico Calle-Vallejo](https://www.iqtc.ub.edu/news/2019-pccp-emerging-investigator-lectureship-awarded-to-dr-federico-calle-vallejo/)
- [Maria de Maeztu accreditations given to UB institutes UBNeuro and IQTCUB, distinguished in the last call](https://www.iqtc.ub.edu/news/maria-de-maeztu-accreditations-given-to-ub-institutes-ubneuro-and-iqtcub-distinguished-in-the-last-call/)
- [Publications 2014](https://www.iqtc.ub.edu/research/publications/publications-2014/)
- [Publications 2015](https://www.iqtc.ub.edu/research/publications/publications-2015/)
- [Publications 2016](https://www.iqtc.ub.edu/research/publications/publications-2016/)
- [Publications 2017](https://www.iqtc.ub.edu/research/publications/publications-2017/)
- [Dynamics of the oxygen molecules scattered from graphite (0001) surface and comparison with experimental data.](https://www.iqtc.ub.edu/research/highlights/2012/dynamics-of-the-oxygen-molecules-scattered-from-graphite-0001-surface-and-comparison-with-experimental-data/)
- [The Large Scale Conformational Change of the Human DPP III−Substrate Prefers the “Closed” Form.](https://www.iqtc.ub.edu/research/highlights/2012/the-large-scale-conformational-change-of-the-human-dpp-iii-substrate-prefers-the-closed-form/)
- [Competitive  Role of CH4-CH4 and CH-π  interactions in the C6H6–(CH4)n aggregates: The transition from dimmers to cluster features.](https://www.iqtc.ub.edu/research/highlights/2012/competitive-role-of-ch4-ch4-and-ch-interactions-in-the-c6h6-ch4-n-aggregates-the-transition-from-dimmers-to-cluster-features/)
- [Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levels.](https://www.iqtc.ub.edu/research/highlights/2012/hydrogen-confined-in-single-wall-carbon-nanotubes-anisotropy-effects-on-ro-vibrational-quantum-levels/)
- [Elementary reaction processes involving atomic and molecular oxygen on ZrB2 (0001) surface](https://www.iqtc.ub.edu/research/highlights/2013/elementary-reaction-processes-involving-atomic-and-molecular-oxygen-on-zrb2-0001-surface/)
- [The reaction of formaldehyde carbonyl oxide with the methyl peroxy radical and its relevance in the chemistry of the atmosphere](https://www.iqtc.ub.edu/research/highlights/2013/the-reaction-of-formaldehyde-carbonyl-oxide-with-the-methyl-peroxy-radical-and-its-relevance-in-the-chemistry-of-the-atmosphere/)
- [A Model Potential for Acetonitrile: from Small Clusters to Liquid](https://www.iqtc.ub.edu/research/highlights/2013/a-model-potential-for-acetonitrile-from-small-clusters-to-liquid/)
- [Resonances in the Ne + H2+ → NeH+ + H Proton-Transfer Reaction](https://www.iqtc.ub.edu/research/highlights/2013/resonances-in-the-ne-h2-neh-h-proton-transfer-reaction/)
- [ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surface](https://www.iqtc.ub.edu/research/highlights/2014/reaxff-molecular-dynamics-simulations-of-co-collisions-on-an-o-preadsorbed-silica-surface/)
- [Unexpected Reactivity of Amidogen Radical in the Gas Phase Degradation of Nitric Acid](https://www.iqtc.ub.edu/research/highlights/2014/unexpected-reactivity-of-amidogen-radical-in-the-gas-phase-degradation-of-nitric-acid/)
- [Experimental guided ion beam and ab initio studies of the reactive processes in gas phase i-C3H7Br and i-C3H7OH collisions with potassium ions](https://www.iqtc.ub.edu/research/highlights/2014/experimental-guided-ion-beam-and-ab-initio-studies-of-the-reactive-processes-in-gas-phase-i-c3h7br-and-i-c3h7oh-collisions-with-potassium-ions/)
- [Benzene-Hydrogen Bond (C6H6-HX) Interactions: The Influence of the X Nature on their Strength and Anisotropy](https://www.iqtc.ub.edu/research/highlights/2014/benzene-hydrogen-bond-c6h6-hx-interactions-the-influence-of-the-x-nature-on-their-strength-and-anisotropy/)
- [Kinetic Monte Carlo simulations of the water gas shift reaction on Cu(111) from density functional theory based calculations](https://www.iqtc.ub.edu/research/highlights/2015/kinetic-monte-carlo-simulations-of-the-water-gas-shift-reaction-on-cu-111-from-density-functional-theory-based-calculations/)
- [Morphology Effects in Photoactive ZnO Nanostructures: Photooxidative Activity of Polar Surfaces.](https://www.iqtc.ub.edu/research/highlights/2015/morphology-effects-in-photoactive-zno-nanostructures-photooxidative-activity-of-polar-surfaces/)
- [Photodissociation dynamics of homonuclear diatomic molecules in helium nanodroplets. The case of Cl2@(4He)N.](https://www.iqtc.ub.edu/research/highlights/2015/photodissociation-dynamics-of-homonuclear-diatomic-molecules-in-helium-nanodroplets-the-case-of-cl2-4he-n/)
- [A molecular dynamics study of the evolution from the formation of the C6F6–(H2O)n small aggregates to the C6F6 solvation](https://www.iqtc.ub.edu/research/highlights/2015/a-molecular-dynamics-study-of-the-evolution-from-the-formation-of-the-c6f6h2o-n-small-aggregates-to-the-c6f6-solvation/)
- [Dehydrohalogenation and dehydration reactions of i-C3H7Br and i-C3H7OH by sodium Ions studied by guided ion beams techniques and quantum chemical methods](https://www.iqtc.ub.edu/research/highlights/2016/dehydrohalogenation-and-dehydration-reactions-of-i-c3h7br-and-i-c3h7oh-by-sodium-ions-studied-by-guided-ion-beams-techniques-and-quantum-chemical-methods/)
- [Diffusion of H2 and D2 confined in single-walled carbon nanotubes: quantum dynamics and confinement effects](https://www.iqtc.ub.edu/research/highlights/2016/diffusion-of-h2-and-d2-confined-in-single-walled-carbon-nanotubes-quantum-dynamics-and-confinement-effects/)
- [Electrostatic catalysis of a Diels-Alder reaction](https://www.iqtc.ub.edu/research/highlights/2016/electrostatic-catalysis-of-a-diels-alder-reaction/)
- [Impact of the water dimer on the atmospheric reactivity of carbonyl oxides](https://www.iqtc.ub.edu/research/highlights/2016/impact-of-the-water-dimer-on-the-atmospheric-reactivity-of-carbonyl-oxides/)
- [Reaction dynamics inside superfluid helium nanodroplets: the formation of the Ne2 molecule from Ne + Ne@(4He)N](https://www.iqtc.ub.edu/research/highlights/2016/reaction-dynamics-inside-superfluid-helium-nanodroplets-the-formation-of-the-ne2-molecule-from-ne-ne-4he-n/)
- [Comparing the catalytic activity of the water gas shift reaction on Cu(321) and Cu(111) surfaces: step sites do not always enhance the overall reactivity](https://www.iqtc.ub.edu/research/highlights/2016/comparing-the-catalytic-activity-of-the-water-gas-shift-reaction-on-cu-321-and-cu-111-surfaces-step-sites-do-not-always-enhance-the-overall-reactivity/)
- [The role of Li+ ions in the gas phase dehydrohalogenation and dehydration reactions of i-C3H7Br and i-C3H7OH molecules studied by radiofrequency-guided ion beam techniques and ab initio methods](https://www.iqtc.ub.edu/research/highlights/2017/the-role-of-li-ions-in-the-gas-phase-dehydrohalogenation-and-dehydration-reactions-of-i-c3h7br-and-i-c3h7oh-molecules-studied-by-radiofrequency-guided-ion-beam-techniques-and-ab-initio-methods/)
- [Quantum dynamics of H2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling](https://www.iqtc.ub.edu/research/highlights/2017/quantum-dynamics-of-h2-in-a-carbon-nanotube-separation-of-time-scales-and-resonance-enhanced-tunneling/)
- [The Atmospheric Oxidation of HONO by OH, Cl, and ClO Radicals](https://www.iqtc.ub.edu/research/highlights/2017/the-atmospheric-oxidation-of-hono-by-oh-cl-and-clo-radicals/)
- [Vibrational energy relaxation dynamics of diatomic molecules inside superfluid helium nanodroplets. The case of the I2 molecule](https://www.iqtc.ub.edu/research/highlights/2017/vibrational-energy-relaxation-dynamics-of-diatomic-molecules-inside-superfluid-helium-nanodroplets-the-case-of-the-i2-molecule/)
- [Nonadiabatic Renner-Teller quantum Dynamics of OH(X2P) + H+ reactive collisions](https://www.iqtc.ub.edu/research/highlights/2017/nonadiabatic-renner-teller-quantum-dynamics-of-oh-x2p-h-reactive-collisions/)
- [Molecular dynamics simulation of the spherical electrical double layer of a soft nanoparticle. Effect of the surface and counterion valence.](https://www.iqtc.ub.edu/research/highlights/2012/molecular-dynamics-simulation-of-the-spherical-electrical-double-layer-of-a-soft-nanoparticle-effect-of-the-surface-and-counterion-valence/)
- [Molecular Determinants of Bim(BH3) Peptide Binding to Pro-Survival Proteins.](https://www.iqtc.ub.edu/research/highlights/2012/molecular-determinants-of-bim-bh3-peptide-binding-to-pro-survival-proteins/)
- [The reaction coordinate of a bacterial GH47 α-mannosidase: a combined quantum mechanical and structural approach.](https://www.iqtc.ub.edu/research/highlights/2012/the-reaction-coordinate-of-a-bacterial-gh47-mannosidase-a-combined-quantum-mechanical-and-structural-approach/)
- [Effects of Dymethyl Sulfoxide in Cholesterol-Containing Lipid Membranes: A Comparative Study of Exeriments In Silico and with Cells.](https://www.iqtc.ub.edu/research/highlights/2012/effects-of-dymethyl-sulfoxide-in-cholesterol-containing-lipid-membranes-a-comparative-study-of-exeriments-in-silico-and-with-cells/)
- [Effect of crowding by Dextrans in enzymatic reactions](https://www.iqtc.ub.edu/research/highlights/2013/effect-of-crowding-by-dextrans-in-enzymatic-reactions/)
- [Structural analysis of the inhibition of APRIL by TACI and BCMA through molecular dynamics simulations](https://www.iqtc.ub.edu/research/highlights/2013/structural-analysis-of-the-inhibition-of-april-by-taci-and-bcma-through-molecular-dynamics-simulations/)
- [Formation of a covalent glycosyl-enzyme species in a retaining glycosyltransferase](https://www.iqtc.ub.edu/research/highlights/2013/formation-of-a-covalent-glycosyl-enzyme-species-in-a-retaining-glycosyltransferase/)
- [Negative feedback self-regulation contributes to robust and high-fidelity transmembrane signall transduction](https://www.iqtc.ub.edu/research/highlights/2013/negative-feedback-self-regulation-contributes-to-robust-and-high-fidelity-transmembrane-signall-transduction/)
- [Coupling of conformational and ionizatin equilibria in linear poly(ethylenimine): a study based on site binding/rotational isomeric state (SBRIS) model](https://www.iqtc.ub.edu/research/highlights/2014/coupling-of-conformational-and-ionizatin-equilibria-in-linear-poly-ethylenimine-a-study-based-on-site-binding-rotational-isomeric-state-sbris-model/)
- [Theoretical study of the free energy surface and kinetics of the hepatitis C virus NS3/NS4A serine protease reaction with the NS5A/5B substrate. Does the generally accepted tetrahedral intermediate really exist?](https://www.iqtc.ub.edu/research/highlights/2014/theoretical-study-of-the-free-energy-surface-and-kinetics-of-the-hepatitis-c-virus-ns3-ns4a-serine-protease-reaction-with-the-ns5a-5b-substrate-does-the-generally-accepted-tetrahedral-intermediate-rea/)
- [Design of an interface peptide as new inhibitor of humanglucose-6-phosphate dehydrogenase](https://www.iqtc.ub.edu/research/highlights/2014/design-of-an-interface-peptide-as-new-inhibitor-of-humanglucose-6-phosphate-dehydrogenase/)
- [An ionizable triptophane residue imparts catalase activity to a peroxidase core](https://www.iqtc.ub.edu/research/highlights/2014/an-ionizable-triptophane-residue-imparts-catalase-activity-to-a-peroxidase-core/)
- [Effects of Dimethyl Sulfoxide on Lipid Membrane Electroporation](https://www.iqtc.ub.edu/research/highlights/2014/effects-of-dimethyl-sulfoxide-on-lipid-membrane-electroporation/)
- [Absence of a Stable Secondary Structure Is Not a Limitation for Photoswitchable Inhibitors of βArrestin/ βAdaptin 2 ProteinProtein Interaction](https://www.iqtc.ub.edu/research/highlights/2015/absence-of-a-stable-secondary-structure-is-not-a-limitation-for-photoswitchable-inhibitors-of-βarrestin-βadaptin-2-proteinprotein-interaction/)
- [Insight into the Binding of DFG-out Allosteric Inhibitors to B-Raf Kinase Using Molecular Dynamics and Free Energy Calculations](https://www.iqtc.ub.edu/research/highlights/2015/insight-into-the-binding-of-dfg-out-allosteric-inhibitors-to-b-raf-kinase-using-molecular-dynamics-and-free-energy-calculations/)
- [Reaction mechanisms in carbohydrate-active enzymes: glycoside hydrolases and glycosyltransferases. Insights from ab initio QM/MM dynamic simulations](https://www.iqtc.ub.edu/research/highlights/2015/reaction-mechanisms-in-carbohydrate-active-enzymes-glycoside-hydrolases-and-glycosyltransferases-insights-from-ab-initio-qm-mm-dynamic-simulations/)
- [Chloroform alters interleaflet coupling in lipid bilayers: an entropic mechanism](https://www.iqtc.ub.edu/research/highlights/2015/chloroform-alters-interleaflet-coupling-in-lipid-bilayers-an-entropic-mechanism/)
- [A trapped covalent intermediate of a glycoside hydrolase on the pathway to transglycosylation. Insights from experiments and QM/MM simulations](https://www.iqtc.ub.edu/research/highlights/2016/a-trapped-covalent-intermediate-of-a-glycoside-hydrolase-on-the-pathway-to-transglycosylation-insights-from-experiments-and-qm-mm-simulations/)
- [Dealing with long-range interactions in the determination of polyelectrolyte ionization properties. Extension of the transfer matrix formalism to the full range of ionic strengths](https://www.iqtc.ub.edu/research/highlights/2016/dealing-with-long-range-interactions-in-the-determination-of-polyelectrolyte-ionization-properties-extension-of-the-transfer-matrix-formalism-to-the-full-range-of-ionic-strengths/)
- [Assessment of the sampling performance of multiple-copy dynamics versus a unique trajectory](https://www.iqtc.ub.edu/research/highlights/2016/assessment-of-the-sampling-performance-of-multiple-copy-dynamics-versus-a-unique-trajectory/)
- [Functionalized surfaces with tailored wettability determine influenza A infectivity](https://www.iqtc.ub.edu/research/highlights/2016/functionalized-surfaces-with-tailored-wettability-determine-influenza-a-infectivity/)
- [Identification of Potential Small Molecule Binding Pockets in p38α MAP kinase](https://www.iqtc.ub.edu/research/highlights/2017/identification-of-potential-small-molecule-binding-pockets-in-p38α-map-kinase/)
- [Bioengineering a Single-Protein Junction](https://www.iqtc.ub.edu/research/highlights/2017/bioengineering-a-single-protein-junction/)
- [B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication](https://www.iqtc.ub.edu/research/highlights/2017/b-dna-model-systems-in-non-terran-bio-solvents-implications-for-structure-stability-and-replication/)
- [A Front-Face ‘SNi synthase’ engineered from a retaining ‘double-SN2’ hydrolase](https://www.iqtc.ub.edu/research/highlights/2017/a-front-face-sni-synthase-engineered-from-a-retaining-double-sn2-hydrolase/)
- [Ionization and Conformational Equilibria of Citric Acid: Delocalized Proton Binding in Solution](https://www.iqtc.ub.edu/research/highlights/2017/ionization-and-conformational-equilibria-of-citric-acid-delocalized-proton-binding-in-solution/)
- [Effects of Fullerene on lipid bilayers displaying different liquid ordering: a coarsegrained molecular dynamics study](https://www.iqtc.ub.edu/research/highlights/2017/effects-of-fullerene-on-lipid-bilayers-displaying-different-liquid-ordering-a-coarsegrained-molecular-dynamics-study/)
- [Coherent transport through spin-croosover single molecules.](https://www.iqtc.ub.edu/research/highlights/2012/coherent-transport-through-spin-croosover-single-molecules/)
- [The Nature of the [TTF]·+··· [TTF]·+ Interactions in the [TTF]22+ Dimers Embedded in Charged [3]Catenanes: Room-Temperature Multicenter Long Bonds.](https://www.iqtc.ub.edu/research/highlights/2012/the-nature-of-the-ttf-ttf-interactions-in-the-ttf-22-dimers-embedded-in-charged-3-catenanes-room-temperature-multicenter-long-bonds/)
- [A New type of Strong Metal-Support Interaction and the Production of H2 through the Transformation of Water on Pt/CeO2(111) and Pt/CeOx/TiO2(110) catalysts.](https://www.iqtc.ub.edu/research/highlights/2012/a-new-type-of-strong-metal-support-interaction-and-the-production-of-h2-through-the-transformation-of-water-on-pt-ceo2-111-and-pt-ceox-tio2-110-catalysts/)
- [Efficient nucleation of stardust silicates via heteromolecular homogeneous condensation.](https://www.iqtc.ub.edu/research/highlights/2012/efficient-nucleation-of-stardust-silicates-via-heteromolecular-homogeneous-condensation/)
- [Formation of one-dimensional electronic states along the step edges of CeO2(111).](https://www.iqtc.ub.edu/research/highlights/2012/formation-of-one-dimensional-electronic-states-along-the-step-edges-of-ceo2-111/)
- [Disruption of the Chemical Environment and Electronic Structure in p-Type Cu2O Films by Alkaline Doping.](https://www.iqtc.ub.edu/research/highlights/2012/disruption-of-the-chemical-environment-and-electronic-structure-in-p-type-cu2o-films-by-alkaline-doping/)
- [Mononuclear Single-Molecule Magnets: Tailoring the Magnetic Anisotropy of First Row Transition-Metal Complexes](https://www.iqtc.ub.edu/research/highlights/2013/mononuclear-single-molecule-magnets-tailoring-the-magnetic-anisotropy-of-first-row-transition-metal-complexes/)
- [Keys for the Existence of Stable Dimers of Bis-tetrathiafulvalene (bis-TTF)-Functionalized Molecular Clips Presenting [TTF]·+···[TTF]·+ Long, Multicenter Bonds at Room Temperature](https://www.iqtc.ub.edu/research/highlights/2013/keys-for-the-existence-of-stable-dimers-of-bis-tetrathiafulvalene-bis-ttf-functionalized-molecular-clips-presenting-ttf-·-···-ttf-·-long-multicenter-bonds-at-room-temperature/)
- [CO2 Hydrogenation on Au/TiC, Cu/TiC, and Ni/TiC Catalytst: Production of CO, Methanol, and Methane.](https://www.iqtc.ub.edu/research/highlights/2013/co2-hydrogenation-on-au-tic-cu-tic-and-ni-tic-catalytst-production-of-co-methanol-and-methane/)
- [Ultrafast Deactivation Mechanism of the Excited Singlet in the Light-Induced Spin Crossover of [Fe(2,2’-bipyridine)3]2+](https://www.iqtc.ub.edu/research/highlights/2013/ultrafast-deactivation-mechanism-of-the-excited-singlet-in-the-light-induced-spin-crossover-of-fe-22-bipyridine-3-2/)
- [Nanofilm versus Bulk Polymorphism in Wurtzite Materials](https://www.iqtc.ub.edu/research/highlights/2013/nanofilm-versus-bulk-polymorphism-in-wurtzite-materials/)
- [Effect of MgO(100) support on structure and properties of Pd and Pt nanoparticles with 49-155 atoms](https://www.iqtc.ub.edu/research/highlights/2013/effect-of-mgo-100-support-on-structure-and-properties-of-pd-and-pt-nanoparticles-with-49-155-atoms/)
- [Origin of slow magnetic relaxation in Kramers ions with non-uniaxial anisotropy](https://www.iqtc.ub.edu/research/highlights/2014/origin-of-slow-magnetic-relaxation-in-kramers-ions-with-non-uniaxial-anisotropy/)
- [The key role of vibrational entropy in the phase transitions of dithiazolyl-based bistable magnetic materials](https://www.iqtc.ub.edu/research/highlights/2014/the-key-role-of-vibrational-entropy-in-the-phase-transitions-of-dithiazolyl-based-bistable-magnetic-materials/)
- [Charge Polarization at a Au-TiC Interface and the Generation of Highly Active and Selective Catalysts for the Low-Temperature Water-Gas Shift Reaction](https://www.iqtc.ub.edu/research/highlights/2014/charge-polarization-at-a-au-tic-interface-and-the-generation-of-highly-active-and-selective-catalysts-for-the-low-temperature-water-gas-shift-reaction/)
- [Challenges in modelling the reaction chemistry of interstellar dust](https://www.iqtc.ub.edu/research/highlights/2014/challenges-in-modelling-the-reaction-chemistry-of-interstellar-dust/)
- [How absorbed hydrogen affects catalytic activity of transition metals](https://www.iqtc.ub.edu/research/highlights/2014/how-absorbed-hydrogen-affects-catalytic-activity-of-transition-metals/)
- [A Fullerene-Carbene Adduct as a Crystalline Molecular Rotor: Remarkable Behavior of a Spherically-Shaped Rotator](https://www.iqtc.ub.edu/research/highlights/2014/a-fullerene-carbene-adduct-as-a-crystalline-molecular-rotor-remarkable-behavior-of-a-spherically-shaped-rotator/)
- [Distortion Pathways of Transition Metal Coordination Polyhedra Induced by Chelating Topology](https://www.iqtc.ub.edu/research/highlights/2015/distortion-pathways-of-transition-metal-coordination-polyhedra-induced-by-chelating-topology/)
- [Dynamical effects on the magnetic properties of dithiazolyl bistable materials](https://www.iqtc.ub.edu/research/highlights/2015/dynamical-effects-on-the-magnetic-properties-of-dithiazolyl-bistable-materials/)
- [Spin Adapted Versus Broken Symmetry Approaches in the Description of Magnetic Coupling in Heterodinuclear Complexes](https://www.iqtc.ub.edu/research/highlights/2015/spin-adapted-versus-broken-symmetry-approaches-in-the-description-of-magnetic-coupling-in-heterodinuclear-complexes/)
- [Kondo Effect in a Neutral and Stable All Organic Radical Single Molecule Break Junction](https://www.iqtc.ub.edu/research/highlights/2015/kondo-effect-in-a-neutral-and-stable-all-organic-radical-single-molecule-break-junction/)
- [How to determine accurate chemical ordering in several nanometer large bimetallic crystallites from electronic structure calculations](https://www.iqtc.ub.edu/research/highlights/2015/how-to-determine-accurate-chemical-ordering-in-several-nanometer-large-bimetallic-crystallites-from-electronic-structure-calculations/)
- [Links between the crystal and electronic structure in the new family of unconventional superconductors A2Cr3As3 (A = K, Rb, Cs)](https://www.iqtc.ub.edu/research/highlights/2015/links-between-the-crystal-and-electronic-structure-in-the-new-family-of-unconventional-superconductors-a2cr3as3-a-k-rb-cs/)
- [Transition metal carbides as novel materials for CO2 capture, storage, and activation](https://www.iqtc.ub.edu/research/highlights/2016/transition-metal-carbides-as-novel-materials-for-co2-capture-storage-and-activation/)
- [From widely accepted concepts in coordination chemistry to inverted ligand fields](https://www.iqtc.ub.edu/research/highlights/2016/from-widely-accepted-concepts-in-coordination-chemistry-to-inverted-ligand-fields/)
- [First-principles study of structural, elastic and electronic properties of α-, β- and γ -graphyne](https://www.iqtc.ub.edu/research/highlights/2016/first-principles-study-of-structural-elastic-and-electronic-properties-of-α-β-and-γ-graphyne/)
- [Formation of long, multicenter π-[TCNE]22- dimers in solution: solvation and stability assessed through molecular dynamics simulations](https://www.iqtc.ub.edu/research/highlights/2016/formation-of-long-multicenter-π-tcne-22-dimers-in-solution-solvation-and-stability-assessed-through-molecular-dynamics-simulations/)
- [nder what conditions does (SiO)N nucleation occur? A bottom-up kinetic modelling evaluation](https://www.iqtc.ub.edu/research/highlights/2016/nder-what-conditions-does-sio-n-nucleation-occur-a-bottom-up-kinetic-modelling-evaluation/)
- [Localization versus delocalization in chiral single component conductors of gold bis(dithiolene) complexes](https://www.iqtc.ub.edu/research/highlights/2016/localization-versus-delocalization-in-chiral-single-component-conductors-of-gold-bis-dithiolene-complexes/)
- [Counting electrons on supported nanoparticles](https://www.iqtc.ub.edu/research/highlights/2016/counting-electrons-on-supported-nanoparticles/)
- [Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems](https://www.iqtc.ub.edu/research/highlights/2017/effect-of-second-order-spin-orbit-coupling-on-the-interaction-between-spin-states-in-spin-crossover-systems/)
- [Optimal Faujasite structures for post combustion CO2 capture and separation in different swing adsorption processes](https://www.iqtc.ub.edu/research/highlights/2017/optimal-faujasite-structures-for-post-combustion-co2-capture-and-separation-in-different-swing-adsorption-processes/)
- [Origin of bistability in the butyl-substituted spirobiphenalenyl-based neutral radical material](https://www.iqtc.ub.edu/research/highlights/2017/origin-of-bistability-in-the-butyl-substituted-spirobiphenalenyl-based-neutral-radical-material/)
- [When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1–6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations](https://www.iqtc.ub.edu/research/highlights/2017/when-anatase-nanoparticles-become-bulklike-properties-of-realistic-tio2-nanoparticles-in-the-1-6-nm-size-range-from-all-electron-relativistic-density-functional-theory-based-calculations/)
- [The photophysics of naphthalene dimers controlled by sulfur bridge oxidation](https://www.iqtc.ub.edu/research/highlights/2017/the-photophysics-of-naphthalene-dimers-controlled-by-sulfur-bridge-oxidation/)
- [Oxide-based nanomaterials for fuel cell catalysis: The interplay between supported Pt atoms and particles](https://www.iqtc.ub.edu/research/highlights/2017/oxide-based-nanomaterials-for-fuel-cell-catalysis-the-interplay-between-supported-pt-atoms-and-particles/)
- [Existence of multi-radical and closed-shell semiconducting states in postgraphene organic Dirac materials](https://www.iqtc.ub.edu/research/highlights/2017/existence-of-multi-radical-and-closed-shell-semiconducting-states-in-postgraphene-organic-dirac-materials/)
- [Zn-Zn double bonds, a theoretical study](https://www.iqtc.ub.edu/research/highlights/2017/zn-zn-double-bonds-a-theoretical-study/)
- [Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach.](https://www.iqtc.ub.edu/research/highlights/2012/avoided-crossings-conical-intersections-and-low-lying-excited-states-with-a-single-reference-method-the-restricted-active-space-spin-flip-configuration-interaction-approach/)
- [Magnetic coupling constants in three electrons three centers problems from effective hamiltonian theory and validation of broken symmentry-based approaches](https://www.iqtc.ub.edu/research/highlights/2016/magnetic-coupling-constants-in-three-electrons-three-centers-problems-from-effective-hamiltonian-theory-and-validation-of-broken-symmentry-based-approaches/)
- [The Variational Structure of Gradient Extremals.](https://www.iqtc.ub.edu/research/highlights/2012/the-variational-structure-of-gradient-extremals/)
- [Pseudosymmetry Analysis of Molecular Orbitals](https://www.iqtc.ub.edu/research/highlights/2013/pseudosymmetry-analysis-of-molecular-orbitals/)
- [A Comparison Model Between Density Functional and Wave Function Theories by Means of the Löwdin Partitioning Technique](https://www.iqtc.ub.edu/research/highlights/2013/a-comparison-model-between-density-functional-and-wave-function-theories-by-means-of-the-löwdin-partitioning-technique/)
- [A Cartography of the Van der Waals Territory](https://www.iqtc.ub.edu/research/highlights/2013/a-cartography-of-the-van-der-waals-territory/)
- [Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics](https://www.iqtc.ub.edu/research/highlights/2014/locating-saddle-points-of-any-index-on-potential-energy-surfaces-by-the-generalized-gentlest-ascent-dynamics/)
- [Conditional Born-Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine](https://www.iqtc.ub.edu/research/highlights/2015/conditional-born-oppenheimer-dynamics-quantum-dynamics-simulations-for-the-model-porphine/)
- [5D quantum dynamics of the H2@SWNT system: Quantitative study of the rotational- translational coupling](https://www.iqtc.ub.edu/research/highlights/2015/5d-quantum-dynamics-of-the-h2-swnt-system-quantitative-study-of-the-rotational-translational-coupling/)
- [Self-assembled trityl radical capsules – implications for dynamic nuclear polarization.](https://www.iqtc.ub.edu/research/highlights/2015/self-assembled-trityl-radical-capsules-implications-for-dynamic-nuclear-polarization/)
- [Universal steps in quantum dynamics with time-dependent potential-energy surfaces: Beyond the Born-Oppenheimer picture](https://www.iqtc.ub.edu/research/highlights/2016/universal-steps-in-quantum-dynamics-with-time-dependent-potential-energy-surfaces-beyond-the-born-oppenheimer-picture/)
- [Hückel’s rule of aromaticity categorizes aromatic closo boron hydride clusters](https://www.iqtc.ub.edu/research/highlights/2016/hückels-rule-of-aromaticity-categorizes-aromatic-closo-boron-hydride-clusters/)
- [An algorithm to Locate Optimal Bond Breaking Points on a Potential Energy Surface for Applications in Mechanochemistry and Catalysis](https://www.iqtc.ub.edu/research/highlights/2017/an-algorithm-to-locate-optimal-bond-breaking-points-on-a-potential-energy-surface-for-applications-in-mechanochemistry-and-catalysis/)
- [Publications list](https://www.iqtc.ub.edu/research/publications-2/)
- [Density-Functional Theory and Beyond: High-Throughput Screening and Big-Data Analytics Towards Exascale Computational Materials Science](https://www.iqtc.ub.edu/news/density-functional-theory-and-beyond-high-throughput-screening-and-big-data-analytics-towards-exascale-computational-materials-science/)
- [Advanced course to Theoretical and Computational Chemistry 2019!](https://www.iqtc.ub.edu/news/advanced-course-to-theoretical-and-computational-chemistry-2019/)
- [V Science Party (University of Barcelona)](https://www.iqtc.ub.edu/news/v-science-party-university-of-barcelona/)
- [Dr  Carme Rovira wins the Emil Fischer Carbohydrate Award 2019](https://www.iqtc.ub.edu/news/dr-carme-rovira-wins-the-emil-fischer-carbohydrate-award-2019/)
- [Reactivity and reaction dynamics](https://www.iqtc.ub.edu/research-topics/reactivity-and-reaction-dynamics/)
- [Methods, algorithms and computational tools development](https://www.iqtc.ub.edu/research-topics/methods-algorithms-and-computational-tools-development/)
- [New and cleaner ways of doing good old organic chemistry](https://www.iqtc.ub.edu/news/new-and-cleaner-ways-of-doing-good-old-organic-chemistry/)
- [International Year of the Periodic Table at the Chemistry Faculty of the University of Barcelona](https://www.iqtc.ub.edu/news/international-year-of-the-periodic-table-at-the-chemistry-faculty-of-the-university-of-barcelona/)
- [IQTC Internal Seminar 18th of September](https://www.iqtc.ub.edu/news/iqtc-internal-seminar-18th-of-september/)
- [IQTC Internal seminar 16/10/2018](https://www.iqtc.ub.edu/news/iqtc-internal-seminar-16-10-2018/)
- [IQTC Internal seminar 6th November 2018](https://www.iqtc.ub.edu/news/iqtc-internal-seminar-6th-november-2018018/)
- [IQTC internal seminar 11th of December](https://www.iqtc.ub.edu/news/iqtc-internal-seminar-11th-of-december/)
- [Electronic Structure Journal Club](https://www.iqtc.ub.edu/journal-club/electronic-structure-journal-club/)
- [IQTC internal seminar 28th February](https://www.iqtc.ub.edu/news/iqtc-internal-seminar-28th-february/)
- [Conference on OXYGEN BINDING AND SENSING PROTEINS (O2BIP) BARCELONA](https://www.iqtc.ub.edu/news/conference-on-oxygen-binding-and-sensing-proteins-o2bip-barcelona/)
- [An article by the IQTCUB has been selected as 2017 Editor's Choice by The Journal of Chemical Physics](https://www.iqtc.ub.edu/news/an-article-by-the-iqtcub-has-been-selected-as-2017-editors-choice-by-the-journal-of-chemical-physics/)
- [Albert Cortijos Aragonès from IQTC rewarded with Sant Jordi 2018](https://www.iqtc.ub.edu/news/albert-cortijos-aragones-from-iqtc-rewarded-with-sant-jordi-2018/)
- [IQTC Internal Seminar May 10](https://www.iqtc.ub.edu/news/iqtc-internal-seminar-3rd-of-may/)
- [Article cover: Effect of Second-Order Spin–Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems](https://www.iqtc.ub.edu/news/article-cover-effect-of-second-order-spin-orbit-coupling-on-the-interaction-between-spin-states-in-spin-crossover-systems/)
- [Researchers discover a new effect to reduce carbon monoxide emissions in automotive catalytic converters](https://www.iqtc.ub.edu/news/researchers-discover-a-new-effect-to-reduce-carbon-monoxide-emissions-in-automotive-catalytic-converters/)
- [IQTC Internal Seminar June 14](https://www.iqtc.ub.edu/news/iqtc-internal-seminar-june-14/)
- [Article cover for 'Carbon dissolution and segregation in platinum'](https://www.iqtc.ub.edu/news/article-cover-for-carbon-dissolution-and-segregation-in-platinum/)
- [Article 'Electronic and Steric Control of the Spin-Crossover Behavior in [(CpR)2Mn] Manganocenes' published](https://www.iqtc.ub.edu/news/article-electronic-and-steric-control-of-the-spin-crossover-behavior-in-cpr-2mn-manganocenes-published/)
- [IQTC Internal Seminar 19th January](https://www.iqtc.ub.edu/news/iqtc-internal-seminar-19th-january/)
- [IQTC Internal Seminar 21st of March](https://www.iqtc.ub.edu/news/iqtc-internal-seminar-21th-of-march/)
- [Seminar: "Relevance of Orbital Interactions and Pauli Repulsion in the Metal-Metal Bond of Coinage Metals"](https://www.iqtc.ub.edu/news/seminar-relevance-of-orbital-interactions-and-pauli-repulsion-in-the-metal-metal-bond-of-coinage-metals/)
- [IQTC Internal Seminar 21st July](https://www.iqtc.ub.edu/news/iqtc-internal-seminar-21st-july/)
- [IQTC Internal Seminar 29th September](https://www.iqtc.ub.edu/news/iqtc-internal-seminar-29th-september/)
- [IQTC Internal Seminar moved to 6th October](https://www.iqtc.ub.edu/news/iqtc-internal-seminar-6th-october/)
- [IQTC Internal Seminar 17th November](https://www.iqtc.ub.edu/news/iqtc-internal-seminar-17th-november/)
- [Seminar: Linking Mechanochemistry to protein folding at the single bond level](https://www.iqtc.ub.edu/news/seminar-linking-mechanochemistry-to-protein-folding-at-the-single-bond-level/)
- [IQTC Internal Seminar Friday 20th of January](https://www.iqtc.ub.edu/news/iqtc-internal-seminar-friday-20th-of-january/)
- [Research of the group of Stefan Bromeley published at Nanoscale](https://www.iqtc.ub.edu/news/research-of-the-group-of-stefan-bromeley-published-at-nanoscale/)
- [IQTCUB activity report 2016 available to download](https://www.iqtc.ub.edu/news/iqtcub-activity-report-2016/)
- [Take a look to the IQTC highlights during 2016](https://www.iqtc.ub.edu/news/take-a-look-to-the-iqtc-highlight-in-2016/)
- [Atomic Simulation Environment (ASE) course](https://www.iqtc.ub.edu/news/atomic-simulation-environment-ase-course/)
- [IQTC Internal Seminar 28th of April](https://www.iqtc.ub.edu/news/iqtc-internal-seminar-28th-of-april/)
- [An hydrocarbon combustion simulation done by IQTC-UB members appears at TV3](https://www.iqtc.ub.edu/news/an-hydrocarbon-combustion-simulation-done-by-iqtc-ub-members-appears-at-tv3/)
- [IQTCUB PhD Students Seminars](https://www.iqtc.ub.edu/news/iqtcub-phd-students-seminars/)
- [Juan Novoa awarded by RSEQ](https://www.iqtc.ub.edu/news/juan-novoa/)
- [IQTC PhD Seminars on 17th of June](https://www.iqtc.ub.edu/news/iqtc-phd-seminars-on-17th-of-june/)
- [Seminar: The simple, powerful and general constrained-search approach to DFT](https://www.iqtc.ub.edu/news/seminar-the-simple-powerful-and-general-constrained-search-approach-to-dft/)
- [Rosendo Valero explains Nomad at Novel Routes to Inorganic Polymorphs](https://www.iqtc.ub.edu/news/rosendo-valero-explains-nomad-at-novel-routes-to-inorganic-polymorphs/)
- [Highlighting research from Dr Francesc Viñes at the IQTC](https://www.iqtc.ub.edu/news/highlighting-research-from-dr-francesc-vines-at-the-iqtc/)
- [New seminars available 14/10/16](https://www.iqtc.ub.edu/news/new-seminars-availables-14-10-16/)
- [IQTC PhD Seminar](https://www.iqtc.ub.edu/news/iqtc-phd-seminar/)
- [New IQTC-UB article covers added](https://www.iqtc.ub.edu/news/new-iqtc-ub-article-covers-added/)
- [Journal cover of paper 'Oxygen vacancies in self-assemblies of ceria nanoparticles'](https://www.iqtc.ub.edu/news/journal-cover-of-paper-oxygen-vacancies-in-self-assemblies-of-ceria-nanoparticles/)
- [IQTC-UB Activities Report 2014 available to download](https://www.iqtc.ub.edu/news/iqtc-ub-activities-report-2014-available-to-download/)
- [Santiago Alvarez’s 65th Birthday Symposium](https://www.iqtc.ub.edu/news/santiago-alvarezs-65th-birthday-symposium/)
- [Santiago Alvarez’s 65th Birthday Symposium](https://www.iqtc.ub.edu/news/santiago-alvarezs-65th-birthday-symposium/)
- [2nd editon of the workshop: Advances in Crystal Engineering](https://www.iqtc.ub.edu/news/workshop-2nd-advances-in-crystal-engineering/)
- [IQTC-UB Activity Report 2015 available to download](https://www.iqtc.ub.edu/news/iqtc-ub-activities-report-2015-available-to-download/)
- [2 PhD Contracts/Grants available ( CMSL, IQTC )](https://www.iqtc.ub.edu/news/2-phd-contracts-grants-available-cmsl-iqtc/)
- [Next IQTCUB seminars](https://www.iqtc.ub.edu/news/next-iqtcub-seminars/)
- [Intensive course: Computational Biochemistry](https://www.iqtc.ub.edu/news/intensive-course-computational-biochemistry/)
- [Error](https://www.iqtc.ub.edu/uncategorised/error/)
- [Article covers from IQTC-UB members!](https://www.iqtc.ub.edu/news/article-covers-from-iqtc-ub-members/)
- [Highlights](https://www.iqtc.ub.edu/uncategorised/highlights/)
- [1.highlights](https://www.iqtc.ub.edu/uncategorised/methods-algorithms-and-computational-tools-development-highlights/)
- [Talk "New Materials from Simulations"](https://www.iqtc.ub.edu/news/talk-new-materials-from-simulations/)
- [Talk: Characterization of ultrathin oxidic metal layers on another surrogate metal support: A theoretical surface science approach](https://www.iqtc.ub.edu/news/talk-characterization-of-ultrathin-oxidic-metal-layers-on-another-surrogate-metal-support-a-theoretical-surface-science-approach/)
- [Seminar: Why electrolytes control the catalytic activity. An experimental approach](https://www.iqtc.ub.edu/news/seminar-why-electrolytes-control-the-catalytic-activity-an-experimental-approach/)
- [IQTCUB at XIV Business Forum](https://www.iqtc.ub.edu/news/iqtcub-at-xiv-business-forum/)
- [Talk: Understanding ligand selectivity in bitter taste receptors using multiscale molecular dynamics simulations](https://www.iqtc.ub.edu/news/talk-understanding-ligand-selectivity-in-bitter-taste-receptors-using-multiscale-molecular-dynamics-simulations/)
- [Lecture: The fuzzy border between Molecular Simulations and data science](https://www.iqtc.ub.edu/news/lecture-the-fuzzy-border-between-molecular-simulations-and-data-science/)
- [Talk: Iron sulfide minerals, Phase stability and oxidation behaviour](https://www.iqtc.ub.edu/news/talk-iron-sulfide-minerals-phase-stability-and-oxidation-behaviour/)
- [Talk by Maytal Caspary from Technion Israel Institue of Technology](https://www.iqtc.ub.edu/news/talk-by-maytal-caspary-from-technion-israel-institue-of-technology/)
- [Registration open: Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond](https://www.iqtc.ub.edu/news/registration-open-hybrid-quantum-mechanics-molecular-mechanics-qm-mm-approaches-to-biochemistry-and-beyond/)
- [Talk: Taming the complexity of solid catalysts with the modern modeling toolbox](https://www.iqtc.ub.edu/news/talk-taming-the-complexity-of-solid-catalysts-with-the-modern-modeling-toolbox/)
- [Talk: Finding Free Energy Landmarks of Reactions in Solutions](https://www.iqtc.ub.edu/news/talk-finding-free-energy-landmarks-of-reactions-in-solutions/)
- [IQTCUB awarded with Maria de Maeztu award](https://www.iqtc.ub.edu/news/iqtcub-awarded-with-maria-de-maeztu-award/)
- [Publication in Nature: Palladium-mediated enzyme activation suggests multiphase initiation of glycogenesis](https://www.iqtc.ub.edu/news/palladium-mediated-enzyme-activation-suggests-multiphase-initiation-of-glycogenesis/)
- [Talk: Identifying and Closing Apparent Community Gaps in (Electro-)Chemistry](https://www.iqtc.ub.edu/news/talk-identifying-and-closing-apparent-community-gaps-in-electro-chemistry/)
- [Talk: The Philosophy of Fake Science](https://www.iqtc.ub.edu/news/talk-the-philosophy-of-fake-science/)
- [Talk: On the reason for α‐Lactalbumin adsorption on a charged surface: a study by monte carlo simulation](https://www.iqtc.ub.edu/news/talk-on-the-reason-for-α‐lactalbumin-adsorption-on-a-charged-surface-a-study-by-monte-carlo-simulation/)
- [Talk on quantum computing by David Muñoz, 7th September](https://www.iqtc.ub.edu/news/talk-on-quantum-computing-by-david-munoz-7th-september/)
- [Seminar: THE FILTERING MECHANISM IN ENTEROBACTERIACEAE: FROM STRUCTURE TO TRANSPORT OF SMALL MOLECULES](https://www.iqtc.ub.edu/news/seminar-the-filtering-mechanism-in-enterobacteriaceae-from-structure-to-transport-of-small-molecules/)
- [IQTCUB was at I Jornada de dades de recerca](https://www.iqtc.ub.edu/news/iqtcub-was-at-i-jornada-de-dades-de-recerca/)
- [Talk: Description of quantum tunneling rates in single molecule magnets from multireference ab initio calculations](https://www.iqtc.ub.edu/news/talk-description-of-quantum-tunneling-rates-in-single-molecule-magnets-from-multireference-ab-initio-calculations/)
- [Talk: 'Tools to analyze calculated activity of homogeneous and heterogeneous catalysts'](https://www.iqtc.ub.edu/news/talk-tools-to-analyze-calculated-activity-of-homogeneous-and-heterogeneous-catalysts/)
- [Talk: "Electron microscopy lab at CIC nanoGUNE: a guided tour”](https://www.iqtc.ub.edu/news/talk-electron-microscopy-lab-at-cic-nanogune-a-guided-tour/)
- [Posters at the IQTCUB Symposium 2018](https://www.iqtc.ub.edu/news/posters-at-the-iqtcub-symposium-2018/)
- [Conference: Modeling the structure and properties of Metal-Organic Frameworks with open metal sites](https://www.iqtc.ub.edu/news/conference-modeling-the-structure-and-properties-of-metal-organic-frameworks-with-open-metal-sites/)
- [Article covers gallery 2018](https://www.iqtc.ub.edu/research/cover/article-covers-gallery-2018/)
- [Seminar: Water at interfaces ( cancelled )](https://www.iqtc.ub.edu/news/seminar-water-at-interfaces/)
- [IQTCUB at the XIII Business Forum](https://www.iqtc.ub.edu/news/iqtcub-at-the-xiii-business-forum/)
- [Publications 2007](https://www.iqtc.ub.edu/research/publications/publications-2007/)
- [Publications 2008](https://www.iqtc.ub.edu/research/publications/publications-2008/)
- [Publications 2009](https://www.iqtc.ub.edu/research/publications/publications-2009/)
- [Publications 2010](https://www.iqtc.ub.edu/research/publications/publications-2010/)
- [Publications 2011](https://www.iqtc.ub.edu/research/publications/publications-2011/)
- [Publications 2012](https://www.iqtc.ub.edu/research/publications/publications-2012/)
- [Publications 2013](https://www.iqtc.ub.edu/research/publications/publications-2013/)
- [IQTCUB research highlighted in the media](https://www.iqtc.ub.edu/news/iqtcub-research-highlighted-in-the-media/)
- [Seminar: Quantum mechanics/molecular mechanics studies on enzymatic reaction mechanisms relevant to biotechnology and medicine](https://www.iqtc.ub.edu/news/seminar-quantum-mechanics-molecular-mechanics-studies-on-enzymatic-reaction-mechanisms-relevant-to-biotechnology-and-medicine/)
- [IQTC seminar 22nd March](https://www.iqtc.ub.edu/news/iqtcseminar-22th-march/)
- [Seminar: Learning board games from scratch - General AI at play](https://www.iqtc.ub.edu/news/seminar-learning-board-games-from-scratch-general-ai-at-play/)
- [PhD Studentship: Computational Biophysics (University of Bath)](https://www.iqtc.ub.edu/news/phd-studentship-computational-biophysics-university-of-bath/)
- [Article 'Splitting water: Developing catalysts to create hydrogen fuel'](https://www.iqtc.ub.edu/news/article-splitting-water-developing-catalysts-to-create-hydrogen-fuel/)
- [Seminar: Mineral induced prebiotic chemical processes: Insights from computational approaches](https://www.iqtc.ub.edu/news/seminar-mineral-induced-prebiotic-chemical-processes-insights-from-computational-approaches/)
- [Francesc Illas selected as member of the Chemical Sciences Section of the Academia Europaea](https://www.iqtc.ub.edu/news/francesc-illas-selected-as-member-of-the-chemical-sciences-section-of-the-academia-europaea/)
- [Seminar: Molecular magnetic hysteresis at 60 K in dysprosocenium](https://www.iqtc.ub.edu/news/seminar-molecular-magnetic-hysteresis-at-60-k-in-dysprosocenium/)
- [Seminar: Ionic liquids and their applications](https://www.iqtc.ub.edu/news/seminar-ionic-liquids-and-their-applications/)
- [IQTC Internal Seminar: 'DFT simulations of heterogeneous catalysis on bimetallic clusters and substrate effects'](https://www.iqtc.ub.edu/news/iqtc-internal-seminar-dft-simulations-of-heterogeneous-catalysis-on-bimetallic-clusters-and-substrate-effects/)
- [Seminar: Functional Metal Oxide Surfaces and Interfaces](https://www.iqtc.ub.edu/news/seminar-functional-metal-oxide-surfaces-and-interfaces/)
- [Students selected for IQTCUB grants (2017-2018)](https://www.iqtc.ub.edu/news/students-selected-for-iqtcub-grants-2017-2018/)
- [UB researchers design an enzyme to synthetize carbohydrates](https://www.iqtc.ub.edu/news/ub-researchers-design-an-enzyme-to-synthetize-carbohydrates/)
- [Novel Materials Discovery: new concepts and methods ... and big opportunities](https://www.iqtc.ub.edu/news/novel-materials-discovery-new-concepts-and-methods-and-big-opportunities/)
- [IQTC Seminar at 9th June 2017](https://www.iqtc.ub.edu/news/iqtc-seminar-at-9th-june-2017/)
- [Posters at the IQTCUB Symposium 2017](https://www.iqtc.ub.edu/news/posters-at-the-iqtcub-symposium-2017/)
- [Hands on course on Atomic Simulation Environment](https://www.iqtc.ub.edu/news/hands-on-course-on-atomic-simulation-environment/)
- [Advanced course of Theoretical and Computational Chemistry 2017](https://www.iqtc.ub.edu/news/advanced-course-of-theoretical-and-computational-chemistry-2017/)
- [IQTC Internal Seminar 9th of June](https://www.iqtc.ub.edu/news/iqtc-internal-seminar-9th-of-june/)
- [List of admissions available for Introductory course to Theoretical and Computational Chemistry 2017](https://www.iqtc.ub.edu/news/list-admissions-introductory-course-to-theoretical-and-computational-chemistry-2016/)
- [New seminar with the collaboration of Quimica de Materials Aplicada](https://www.iqtc.ub.edu/news/new-seminar-with-the-collaboration-of-quimica-de-materials-aplicada/)
- [VIII IQTC Symposium](https://www.iqtc.ub.edu/news/viii-iqtc-symposium/)
- [IQTC at the XII BUSINESS FORUM](https://www.iqtc.ub.edu/news/iqtc-at-the-xii-business-forum/)
- [Seminar: Max Plank-Institute for Dynamics and Self-Organization](https://www.iqtc.ub.edu/news/seminar-max-plank-institute-for-dynamics-and-self-organization/)
- [Materials Science Seminar](https://www.iqtc.ub.edu/news/materials-science-seminar/)
- [XII BUSINESS FORUM](https://www.iqtc.ub.edu/news/xii-business-forum/)
- [IQTCUB grants for students (2017-2018)](https://www.iqtc.ub.edu/news/iqtcub-grants-for-students-2017-2018/)
- [Research article: 'Single-molecule electrical contacts on silicon electrodes under ambient conditions'](https://www.iqtc.ub.edu/news/research-article-single-molecule-electrical-contacts-on-silicon-electrodes-under-ambient-conditions/)
- [Dr. Eliseo Ruiz Sabin awarded at RSEQ 2017](https://www.iqtc.ub.edu/news/dr-eliseo-ruiz-sabin-awarded-rseq-2017/)
- [Chemoinformatics of xenobiotics](https://www.iqtc.ub.edu/news/chemoinformatics-of-xenobiotics/)
- [Santiago Álvarez publishes the book 'De dones, homes i molècules. Notes d’història, art i literatura de la química'](https://www.iqtc.ub.edu/news/santiago-alvarez-publishes-the-book-de-dones-homes-i-molecules-notes-dhistoria-art-i-literatura-de-la-quimica/)
- [IMDEA energy offers two post-doc positions](https://www.iqtc.ub.edu/news/imdea-energy-offers-two-post-doc-positions-2-news/)
- [Two IQTC researchers in the top 250 of the Ranking of scientists in Spain 2017](https://www.iqtc.ub.edu/news/two-iqtc-researchers-in-the-top-250-of-the-ranking-of-scientists-in-spain-2017/)
- [Introductory course to Theoretical and Computational Chemistry 2017!](https://www.iqtc.ub.edu/news/introductory-course-to-theoretical-and-computational-chemistry-2017/)
- [Article covers gallery 2017](https://www.iqtc.ub.edu/research/cover/article-covers-gallery-2017/)
- [Article covers gallery 2016](https://www.iqtc.ub.edu/research/cover/article-covers-gallery-2016/)
- [Seminar: "Ab initio modelling of materials: role of surfaces in reactivity"](https://www.iqtc.ub.edu/news/seminar-ab-initio-modelling-of-materials-role-of-surfaces-in-reactivity/)
- [Members of IQTCUB organise the School on Kinetics and Dynamics of Chemical Reactions at CECAM](https://www.iqtc.ub.edu/news/members-of-iqtcub-organise-the-school-on-kinetics-and-dynamics-of-chemical-reactions-at-cecam/)
- [Post Doc Computational Chemistry position](https://www.iqtc.ub.edu/news/post-doc-computational-chemistry-position/)
- [NOMAD Summer school on September](https://www.iqtc.ub.edu/news/nomad-summer-school-on-september/)
- [IQTC Internal Seminar Friday 3rd of March](https://www.iqtc.ub.edu/news/iqtc-internal-seminar-friday-3rd-of-march/)
- [New colaboration from IQTCUB & VISTEC](https://www.iqtc.ub.edu/news/new-colaboration-from-iqtcub-vistec/)
- [IQTCUB contributed to the development of the Atomic Simulation environment](https://www.iqtc.ub.edu/news/iqtcub-contributed-to-the-development-of-the-atomic-simulation-environment/)
- [Carme Rovira from IQTCUB rewarded with 'Ciutat de Barcelona 2016' prize](https://www.iqtc.ub.edu/news/carme-rovira-from-iqtcub-rewarded-with-ciutat-de-barcelona-2016-prize/)
- [IQTCUB's article published](https://www.iqtc.ub.edu/news/iqtcub-s-article-published/)
- [Seminar: Nanoestructuras de carbono modificadas por la intracción con metales: ¿Qué nos aportan los cálculos teóricos?](https://www.iqtc.ub.edu/news/seminar-nanoestructuras-de-carbono-modificadas-por-la-intraccion-con-metales-que-nos-aportan-los-calculos-teoricos/)
- [Jordi Ribas from IQTCUB publishes a study in Nature Chemistry](https://www.iqtc.ub.edu/news/jordi-ribas-from-iqtcub-publishes-a-study-in-nature-chemistry/)
- [Seminar: Accurate Nonadiabatic Dynamics on the Cheap: Harnessing Quantum-Classical Theory with Generalized Quantum Master Equations](https://www.iqtc.ub.edu/news/seminar-accurate-nonadiabatic-dynamics-on-the-cheap-harnessing-quantum-classical-theory-with-generalized-quantum-master-equations/)
- [Seminar: TDDFT-based nonadiabatic dynamics with relativistic effects](https://www.iqtc.ub.edu/news/seminar-tddft-based-nonadiabatic-dynamics-with-relativistic-effects/)
- [Seminar: "Path sampling simulations of the mechanisms and rates of transitions between Watson-Crick and Hoogsteen base pairing in DNA"](https://www.iqtc.ub.edu/news/seminar-path-sampling-simulations-of-the-mechanisms-and-rates-of-transitions-between-watson-crick-and-hoogsteen-base-pairing-in-dna/)
- [closed period to request IQTCUB master grants (2016-2017)](https://www.iqtc.ub.edu/news/closed-period-to-request-iqtcub-master-grants/)
- [Advanced course of Theoretical and Computational Chemistry 2016](https://www.iqtc.ub.edu/news/advanced-course-of-theoretical-and-computational-chemistry-2016/)
- [Posters at the IQTCUB Symposium 2016](https://www.iqtc.ub.edu/news/posters-at-the-iqtcub-symposium/)
- [VII IQTCUB Symposium](https://www.iqtc.ub.edu/news/vii-iqtcub-symposium/)
- [JOCS 2016](https://www.iqtc.ub.edu/news/jocs-2016/)
- [Prof. Josep  M. Bofill, listed among the 2015 Top Reviewers of The Journal of Chemical Physics](https://www.iqtc.ub.edu/news/prof-josep-m-bofill-the-2015-top-reviewers-of-the-journal-of-chemical-physics/)
- [Open registration for Advanced course of Theoretical and Computational Chemistry 2016](https://www.iqtc.ub.edu/news/open-registration-for-advanced-course-of-theoretical-and-computational-chemistry-2016/)
- [XI BUSINESS FORUM](https://www.iqtc.ub.edu/news/xi-business-forum/)
- [Seminar: The Role of Aromaticity, Hybridization, Electrostatics and Covalency in Resonance-Assisted Hydrogen Bonds](https://www.iqtc.ub.edu/news/seminar-the-role-of-aromaticity-hybridization-electrostatics-and-covalency-in-resonance-assisted-hydrogen-bonds/)
- [Seminar: Solar Energy with a Twist: Dynamic Disorder in Hybrid Perovskites](https://www.iqtc.ub.edu/news/seminar-solar-energy-with-a-twist-dynamic-disorder-in-hybrid-perovskites/)
- [IQTCUB grants for students (2016-2017)](https://www.iqtc.ub.edu/news/iqtcub-grants-for-students-2016-2017/)
- [Introduction to Computational Chemistry 6th edition course](https://www.iqtc.ub.edu/news/introduction-to-computational-chemistry-6th-edition-course/)
- [Seminar: B-­DNA Structure and Stability & Silylenes Stability and Reactivity through DFT Bonding Analyses](https://www.iqtc.ub.edu/news/seminar-b-dna-structure-and-stability-silylenes-stability-and-reactivity-through-dft-bonding-analyses/)
- [Seminar: First principle molecular dynamics simulations of electron transfer between aqueous solutes and in photoactive proteins](https://www.iqtc.ub.edu/news/seminar-first-principle-molecular-dynamics-simulations-of-electron-transfer-between-aqueous-solutes-and-in-photoactive-proteins/)
- ['Counting electrons on supported nanoparticles' published at Nature Materials](https://www.iqtc.ub.edu/news/counting-electrons-on-supported-nanoparticles-published-at-nature-materials/)
- [Seminar: Correcting Free Energy Expressions for Thermal Motion](https://www.iqtc.ub.edu/news/seminar-correcting-free-energy-expressions-for-thermal-motion/)
- [Seminar: "Influence of Molecular Chirality in STM junctions and long-distance ET in biological systems"](https://www.iqtc.ub.edu/news/seminar-influence-of-molecular-chirality-in-stm-junctions-and-long-distance-et-in-biological-systems/)
- [Seminar: The wonderful enzyme zoo](https://www.iqtc.ub.edu/news/seminar-the-wonderful-enzyme-zoo/)
- [Article of the group lead by Dr. Carme Rovira published in JACS magazine](https://www.iqtc.ub.edu/news/article-of-the-group-lead-by-dr-carme-rovira-published-in-jacs-magazine/)
- [Seminar: DNA BASE PAIRING BY NOBLE METALS: STRUCTURE AND ELECTRONIC PROPERTIES FROM DENSITY FUNCTIONAL THEORY](https://www.iqtc.ub.edu/news/seminar-dna-base-pairing-by-noble-metals-structure-and-electronic-properties-from-density-functional-theory/)
- [Seminar: Electronic Structure of Open-Shell Tetrahedral {Fe(NO)2}9 Complexes](https://www.iqtc.ub.edu/news/seminar-electronic-structure-of-open-shell-tetrahedral-fe-no-29-complexes/)
- [Seminar: "Hydrogen Transportation across Palladium Surfaces: Mechanism, Structure Sensitivity, and Control"](https://www.iqtc.ub.edu/news/seminar-of-the-computational-materials-science-laboratory-iqtcub/)
- [Posters list for the IQTCUB Symposium 2015](https://www.iqtc.ub.edu/news/posters-list-for-the-iqtcub-symposium-2015/)
- [List of admissions available for Introductory course to Theoretical and Computational Chemistry 2015](https://www.iqtc.ub.edu/news/list-admissions-introductory-course-to-theoretical-and-computational-chemistry-2015/)
- [VI IQTCUB Symposium](https://www.iqtc.ub.edu/news/vi-iqtcub-symposium/)
- [Interview in 'Sociedade Brasileira de Química' to Francesc Illas (IQTC-UB)](https://www.iqtc.ub.edu/news/interview-in-sociedade-brasileira-de-quimica-to-francesc-illas-iqtc-ub/)
- [Seminar: The catalytic mechanism of hOGG1 base-excision repair enzyme; the theoretical modeling of reaction channels and substrate activation](https://www.iqtc.ub.edu/news/seminar-the-catalytic-mechanism-of-hogg1-base-excision-repair-enzyme-the-theoretical-modeling-of-reaction-channels-and-substrate-activation/)
- [Open registration for Advanced course of Theoretical and Computational Chemistry 2015](https://www.iqtc.ub.edu/news/open-registration-for-advanced-course-of-theoretical-and-computational-chemistry-2015/)
- [IQTCUB grants for students (2015-2016)](https://www.iqtc.ub.edu/news/iqtcub-grants-for-students-2015-2016/)
- [Introduction to Computational Chemistry 5th edition course](https://www.iqtc.ub.edu/news/introduction-to-computational-chemistry-5th-edition-course/)
- [VIth IQTCUB Symposium](https://www.iqtc.ub.edu/news/vith-iqtcub-symposium/)
- [Conference: Current Understanding of van der Waals Interactions in Complex Materials](https://www.iqtc.ub.edu/news/conference-current-understanding-of-van-der-waals-interactions-in-complex-materials/)
- [Seminar: The contribution of structural computational biology to the engineering of enzymes and the development of novel synthetic reactions](https://www.iqtc.ub.edu/news/seminar-the-contribution-of-structural-computational-biology-to-the-engineering-of-enzymes-and-the-development-of-novel-synthetic-reactions/)
- [Seminar: Novel Materials Based on Carbon nanostructures](https://www.iqtc.ub.edu/news/seminar-novel-materials-based-on-carbon-nanostructures/)
- [Funding allocated for PRACE project "COMPHOTOCAT - Computational design of TiO2 based nanoparticles for improved photocatalytic activity towards water splitting under visible sunlight".](https://www.iqtc.ub.edu/news/funding-allocated-for-prace-project-comphotocat-computational-design-of-tio2-based-nanoparticles-for-improved-photocatalytic-activity-towards-water-splitting-under-visible-sunlight/)
- [Seminar: Synthesis of nanoparticles by non-thermal laser ablation and supersonic cluster beam deposition](https://www.iqtc.ub.edu/news/seminar-synthesis-of-nanoparticles-by-non-thermal-laser-ablation-and-supersonic-cluster-beam-deposition/)
- [Seminar: Photophysics of fulvene under the non-resonant Stark effect. Shaping the conical intersection seam](https://www.iqtc.ub.edu/news/seminar-photophysics-of-fulvene-under-the-non-resonant-stark-effect-shaping-the-conical-intersection-seam/)
- [The Sixty of the Sixties!](https://www.iqtc.ub.edu/news/the-sixty-of-the-sixties/)
- [Article covers gallery 2002](https://www.iqtc.ub.edu/research/cover/article-covers-gallery-2002/)
- [Article covers gallery 2004](https://www.iqtc.ub.edu/research/cover/article-covers-gallery-2004/)
- [Article covers gallery 2005](https://www.iqtc.ub.edu/research/cover/article-covers-gallery-2005/)
- [Article covers gallery 2006](https://www.iqtc.ub.edu/research/cover/article-covers-gallery-2006/)
- [Article covers gallery 2008](https://www.iqtc.ub.edu/research/cover/article-covers-gallery-2008/)
- [Article covers gallery 2009](https://www.iqtc.ub.edu/research/cover/article-covers-gallery-2009/)
- [Article covers gallery 2010](https://www.iqtc.ub.edu/research/cover/article-covers-gallery-2010/)
- [Article covers gallery 2011](https://www.iqtc.ub.edu/research/cover/article-covers-gallery-2011/)
- [Article covers gallery 2012](https://www.iqtc.ub.edu/research/cover/article-covers-gallery-2012/)
- [Article covers gallery 2013](https://www.iqtc.ub.edu/research/cover/article-covers-gallery-2013/)
- [Article covers gallery 2014](https://www.iqtc.ub.edu/research/cover/article-covers-gallery-2014/)
- [Seminar: Cluster Assembled Materials](https://www.iqtc.ub.edu/news/seminar-cluster-assembled-materials/)
- [Seminar: DFT Studies on the Dark Side of Catalysis: Active Species Generation and Catalyst Degradation](https://www.iqtc.ub.edu/news/seminar-dft-studies-on-the-dark-side-of-catalysis-active-species-generation-and-catalyst-degradation/)
- [3rd General Meeting of the European COST Action CM1104](https://www.iqtc.ub.edu/news/3rd-general-meeting-of-the-european-cost-action-cm1104/)
- [Registration is now open for the Symposium celebrating 60th birthday of Dr. Gianfranco Pacchioni and Dr. Francesc Illas](https://www.iqtc.ub.edu/news/registration-is-now-open-for-the-symposium-celebrating-60th-birthday-of-gianfranco-and-francesc/)
- [Seminar: Studies of Ion Conduction Through Cell Membranes Using Free Energy Methods](https://www.iqtc.ub.edu/news/seminar-studies-of-ion-conduction-through-cell-membranes-using-free-energy-methods/)
- [Seminar: Ab initio investigation of lanthanide-based single molecule magnets](https://www.iqtc.ub.edu/news/seminar-ab-initio-investigation-of-lanthanide-based-single-molecule-magnets/)
- [Lecture: Surface Chemistry of Hydrocarbons - from Small Molecules to Graphene and Liquid Organic Hydrogen Carriers](https://www.iqtc.ub.edu/news/lecture-surface-chemistry-of-hydrocarbons-from-small-molecules-to-graphene-and-liquid-organic-hydrogen-carriers/)
- [Some pictures from IQTCUB introductory and advanced courses 2014](https://www.iqtc.ub.edu/news/some-pictures-from-iqtcub-introductory-and-advanced-courses/)
- [International Symposium: Frontiers in Surface and Materials Science, Theory and Practice](https://www.iqtc.ub.edu/news/international-symposium-frontiers-in-surface-and-materials-science-theory-and-practice/)
- [Seminar: QM/MM Modeling of Catalytic Reactions: Developments and Applications](https://www.iqtc.ub.edu/news/qm-mm-modeling-of-catalytic-reactions-developments-and-applications/)
- [An article from Computational Materials Science Laboratory at the cover of Chemical Society Reviews](https://www.iqtc.ub.edu/news/an-article-from-computational-materials-science-laboratory-at-the-cover-of-chemical-society-reviews/)
- [Symposium: Clusters, nanoparticles and nanostructures in catalysis and beyond](https://www.iqtc.ub.edu/news/seminar-clusters-nanoparticles-and-nanostructures-in-catalysis-and-beyond/)
- [Seminar: "DFT calculations for Perovskites Solar Cells"](https://www.iqtc.ub.edu/news/seminar-dft-calculations-for-perovskites-solar-cells/)
- [An article of the group lead by Dr. Carme Rovira published in JACS magazine](https://www.iqtc.ub.edu/news/an-article-of-the-group-lead-by-dr-carme-rovira-published-in-jacs-magazine/)
- [List of admissions available for Introductory course to Theoretical and Computational Chemistry 2014](https://www.iqtc.ub.edu/news/list-admissions-introductory-course-to-theoretical-and-computational-chemistry-2014/)
- [Registration closed for the  Introductory course to Theoretical and Computational Chemistry 2014](https://www.iqtc.ub.edu/news/registration-closed-for-the-introductory-course-to-theoretical-and-computational-chemistry-2014/)
- [Seminar: Magnetic Exchange Couplings in Transition Metal Complexes from First-Principles Calculations](https://www.iqtc.ub.edu/news/seminar-magnetic-exchange-couplings-in-transition-metal-complexes-from-first-principles-calculations/)
- [Open registration period for Advanced course of Theoretical and Computational Chemistry 2014](https://www.iqtc.ub.edu/news/open-registration-period-for-advanced-course-of-theoretical-and-computational-chemistry-2014/)
- [IQTCUB grants for students (2014-2015)](https://www.iqtc.ub.edu/news/iqtcub-grants-for-students-2014-2015/)
- [5th IQTCUB Symposium](https://www.iqtc.ub.edu/news/5th-iqtcub-symposium/)
- [Open registration period for Introductory course to Theoretical and Computational Chemistry 2014](https://www.iqtc.ub.edu/news/open-registration-period-for-introductory-course-to-theoretical-and-computational-chemistry/)
- [A one-day Mini-Symposium on Clusters, nanoparticles and nanostructures in catalysis and beyond](https://www.iqtc.ub.edu/news/a-one-day-mini-symposium-on-clusters-nanoparticles-and-nanostructures-in-catalysis-and-beyond/)
- [Conference: Molecule-based Magnets: New Materials for this Millennium](https://www.iqtc.ub.edu/news/conference-molecule-based-magnets-new-materials-for-this-millennium/)
- [Seminar: A Computational Perspective on the Photochemistry of Materials](https://www.iqtc.ub.edu/news/seminar-a-computational-perspective-on-the-photochemistry-of-materials/)
- [Seminar: "Gold nanoclusters as superatoms: DFT and molecular dynamics simulations"](https://www.iqtc.ub.edu/news/seminar-gold-nanoclusters-as-superatoms-dft-and-molecular-dynamics-simulations/)
- [Seminar: The role of pyramidalisations, torsion and stretching in the V](https://www.iqtc.ub.edu/news/seminar-the-role-of-pyramidalisations-torsion-and-stretching-in-the-v/)
- [Seminar: Combining Theory and Experiment to Determine the Structures of Gas Phase Metal Clusters](https://www.iqtc.ub.edu/news/seminar-combining-theory-and-experiment-to-determine-the-structures-of-gas-phase-metal-clusters/)
- [Biophysical Journal cover for an IQTCUB and BSC collaboration](https://www.iqtc.ub.edu/news/biophysical-journal-cover-for-an-iqtcub-and-bsc-collaboration/)
- [Conference: The Nobel Prize in Chemistry 2013](https://www.iqtc.ub.edu/news/conference-the-nobel-prize-in-chemistry-2013/)
- [CMSL seminar: Simulation of molecules, clusters and liquids with QM and MD](https://www.iqtc.ub.edu/news/cmsl-seminar-simulation-of-molecules-clusters-and-liquids-with-qm-and-md/)
- [Seminar: "Meteoric Smoke in the Earth’s Upper Atmosphere"](https://www.iqtc.ub.edu/news/seminar-meteoric-smoke-in-the-earths-upper-atmosphere/)
- [A research of the UB on spin crossover on the cover of the jounal ‘Dalton Transactions’](https://www.iqtc.ub.edu/news/a-research-of-the-ub-on-spin-crossover-on-the-cover-of-the-jounal-dalton-transactions/)
- [Round table & seminar by Prof. Jürgen Vogt](https://www.iqtc.ub.edu/news/round-table-seminar-by-prof-jürgen-vogt/)
- [Visit of Prof. Sambhu N. Datta of the Indian Institute of Technology](https://www.iqtc.ub.edu/news/visit-of-prof-sambhu-n-datta-of-the-indian-institute-of-technology/)
- [Seminar: 'Theoretical Investigation of Magnetic and Conducting Properties of Substituted Silicon Chains: Hydrogen and Oxo-Verdazyl Ligands.'](https://www.iqtc.ub.edu/news/seminar-theoretical-investigation-of-magnetic-and-conducting-properties-of-substituted-silicon-chains-hydrogen-and-oxo-verdazyl-ligands/)
- [Seminar: Reactive dynamics and bound states study of the Li+ + H + H system in the Born-Oppenheimer approximation.](https://www.iqtc.ub.edu/news/seminar-reactive-dynamics-and-bound-states-study-of-the-li-h-h-system-in-the-born-oppenheimer-approximation/)
- [Cover publication for:  Explanation of the site-specific spin crossover in Fe(mtz)6(BF4)2](https://www.iqtc.ub.edu/news/cover-publication-for-explanation-of-the-site-specific-spin-crossover-in-fe-mtz-6-bf4-2/)
- [Ceria Symposium](https://www.iqtc.ub.edu/news/ceria-symposium/)
- [Conference: Modeling of reactive processes in proteins using ab initio molecular dynamics](https://www.iqtc.ub.edu/news/conference-modeling-of-reactive-processes-in-proteins-using-ab-initio-molecular-dynamics/)
- [APIF grant to carry the PhD](https://www.iqtc.ub.edu/news/apif-grant-to-carry-the-phd/)
- [An article of the group of Prof. Konstantin Neyman in the cover of the Journal of Chemical Physics](https://www.iqtc.ub.edu/news/an-article-of-the-group-of-prof-konstantin-neyman-in-the-cover-of-the-journal-of-chemical-physics/)
- [Full/associate position available in quantum chemistry at KU Leuven, Belgium](https://www.iqtc.ub.edu/news/full-associate-position-available-in-quantum-chemistry-at-ku-leuven-belgium/)
- [Predoctoral fellowship available at the University of Oviedo](https://www.iqtc.ub.edu/news/predoctoral-fellowship-available-at-the-university-of-oviedo/)
- [Scolarships available](https://www.iqtc.ub.edu/news/scolarships-available/)
- [Dr. Hristiyan Aleksandrov at IQTCUB](https://www.iqtc.ub.edu/news/dr-hristiyan-aleksandrov-at-iqtcub/)
- [Dr. Georgi VAYSSILOV at IQTCUB](https://www.iqtc.ub.edu/news/dr-georgi-vayssilov-at-iqtcub/)
- [Seminar: “Computational modelling of gas-grain chemical processes in the interstellar medium"](https://www.iqtc.ub.edu/news/seminar-computational-modelling-of-gas-grain-chemical-processes-in-the-interstellar-medium-2/)
- [Master in Theoretical chemistry and Computational Modelling](https://www.iqtc.ub.edu/news/master-in-theoretical-and-computational-chemistry-aproved/)
- [Seminar: "Computational modelling of gas-grain chemical processes in the interstellar medium"](https://www.iqtc.ub.edu/news/seminar-computational-modelling-of-gas-grain-chemical-processes-in-the-interstellar-medium/)
- [4th IQTCUB Symposium](https://www.iqtc.ub.edu/news/4th-iqtcub-symposium/)
- [Seminar: "Computational Chemistry at the Univeristy of Mauritius: Past, Present & Future"](https://www.iqtc.ub.edu/news/seminar-computational-chemistry-at-the-univeristy-of-mauritius-past-present-future/)
- [Conference: Open-Sell Organic Electronic Materials](https://www.iqtc.ub.edu/news/conference-open-sell-organic-electronic-materials/)
- [IQTCUB offers grants for students](https://www.iqtc.ub.edu/news/iqtcub-offers-grants-for-students/)
- [New IQTCUB's seminar 09/05/13](https://www.iqtc.ub.edu/news/new-iqtcub-s-seminar-09-06-13/)
- [III New trends in Computational Chemistry for Industry Applications](https://www.iqtc.ub.edu/news/ii-new-trends-in-computational-chemistry-for-industry-applications/)
- [Seminar: Towards new porous materials for industrial applications using molecular simulation](https://www.iqtc.ub.edu/news/seminar-towards-new-porous-materials-for-industrial-applications-using-molecular-simulation/)
- ['Introduction to Computational Chemistry' 3rd edition course](https://www.iqtc.ub.edu/news/introduction-to-computational-chemistry-3rd-edition-course/)
- [New seminar on 1st March by Miroslava Nedyalkova](https://www.iqtc.ub.edu/news/new-seminar-on-1st-march-by-miroslava-nedyalkova/)
- [Cluster to be stopped on 13/03/13](https://www.iqtc.ub.edu/news/cluster-to-be-stopped-on-13-03-13/)
- [FPI PhD Grant and Part time (Professor Associat) Professorship Contract](https://www.iqtc.ub.edu/news/fpi-phd-grant-and-part-time-professor-associat-professorship-contract/)
- [4. highlights](https://www.iqtc.ub.edu/uncategorised/4-highlights/)
- [3. highlights](https://www.iqtc.ub.edu/uncategorised/3-highlights/)
- [2. highlights](https://www.iqtc.ub.edu/uncategorised/2-highligts/)
- [New IQTC-UB seminar: Advanced Modeling of Hole and Acceptor States for Methanol on TiO2](https://www.iqtc.ub.edu/news/new-iqtc-ub-seminar-advanced-modeling-of-hole-and-acceptor-states-for-methanol-on-tio2/)
- [Lecture: Quantum theory: so precise, and so surprising](https://www.iqtc.ub.edu/news/lecture-quantum-theory-so-precise-and-so-surprising/)
- [3rd IQTCUB Symposium](https://www.iqtc.ub.edu/news/3rd-iqtcub-symposium/)
- [A quantum leap on surface modeling video](https://www.iqtc.ub.edu/news/a-quantum-leap-on-surface-modeling-video/)
- [Research topics](https://www.iqtc.ub.edu/uncategorised/research-topics/)

## Pages

- [IQTC Homepage](https://www.iqtc.ub.edu/) - Institute of Theoretical and Computational Chemistry of the Universitat de Barcelona
- [IQTC Homepage](https://www.iqtc.ub.edu/) - Institute of Theoretical and Computational Chemistry of the Universitat de Barcelona
- [IQTC Homepage](https://www.iqtc.ub.edu/) - Institute of Theoretical and Computational Chemistry of the Universitat de Barcelona
- [My Calendar](https://www.iqtc.ub.edu/my-calendar/)
- [Calendar](https://www.iqtc.ub.edu/calendar/)
- [Employee Search](https://www.iqtc.ub.edu/employee-search/)

## Events

- [IQTC Seminar: Dr. Jesús Barrio-Hermida](https://www.iqtc.ub.edu/events/iqtc-seminar-dr-jesus-barrio-hermida/)
- [IQTC Seminar: Johannes Gierschner](https://www.iqtc.ub.edu/events/iqtc-seminar-johannes-gierschner/)
- [IQTC Seminar: Dr. Kai S. Exner](https://www.iqtc.ub.edu/events/iqtc-seminar-dr-kai-s-exner/)
- [IQTC Seminar: Dr. Pablo Garrido Barros](https://www.iqtc.ub.edu/events/iqtc-seminar-dr-pablo-garrido-barros/)
- [IQTC Seminar: Prof. Carlos Untiedt](https://www.iqtc.ub.edu/events/iqtc-seminar-prof-carlos-untiedt/)
- [IQTC Seminar: Mamta Jotkar and Anna Vidal](https://www.iqtc.ub.edu/events/iqtc-seminar-mamta-jotkar-and-anna-vidal/)
- [IQTC Seminar: Dr. Sonia Amigoni & Dr. Frédéric Guittard](https://www.iqtc.ub.edu/events/iqtc-seminar-dr-sonia-amigoni-dr-frederic-guittard/)
- [IQTC Seminar: Prof. Xu Hou](https://www.iqtc.ub.edu/events/iqtc-seminar-prof-xu-hou/)
- [IQTC Seminar: Prof. Harald Oberhofer](https://www.iqtc.ub.edu/events/iqtc-seminar-prof-harald-oberhofer/)
- [IQTC Seminar: Néstor García-Romeral and Antoni Vanrell](https://www.iqtc.ub.edu/events/iqtc-seminar-nestor-garcia-romeral-and-antoni-vanrell/)
- [IQTC Seminar: Miroslava Nedyalkova](https://www.iqtc.ub.edu/events/iqtc-seminar-miroslava-nedyalkova/)
- [IQTC Seminar: Piia Bartos](https://www.iqtc.ub.edu/events/iqtc-seminar-piia-bartos/)
- [IQTC Seminar: Dominique Bazin](https://www.iqtc.ub.edu/events/iqtc-seminar-dominique-bazin/)
- [IQTC Seminar: Alicia Forment](https://www.iqtc.ub.edu/events/iqtc-seminar-alicia-forment/)
- [IQTC Seminar: Stephan Steinmann](https://www.iqtc.ub.edu/events/iqtc-seminar-stephan-steinmann/)
- [IQTC Seminar: Sergio Pablo García](https://www.iqtc.ub.edu/events/iqtc-seminar-sergio-pablo-garcia/)
- [IQTC Seminar: Frederik Tielens](https://www.iqtc.ub.edu/events/iqtc-seminar-frederik-tielens/)
- [IQTC Seminar: Juan Carlos Paniagua](https://www.iqtc.ub.edu/events/iqtc-seminar-juan-carlos-paniagua/)
- [IQTC Seminar: Nicoletta Liguori, Gemma Llauradó and Mirera Gómez](https://www.iqtc.ub.edu/events/iqtc-seminar-nicoletta-liguori-gemma-llaurado-and-mirera-gomez/)
- [IQTC Seminar: Patricia Blanco, Carlota Casas and Néstor García-Romeral](https://www.iqtc.ub.edu/events/iqtc-seminar-patricia-blanco-carlota-casas-and-nestor-garcia-romeral/)
- [IQTC Seminar: Darío Estrin](https://www.iqtc.ub.edu/events/iqtc-seminar-dario-estrin/)
- [IQTC Seminar: Emanuele Telari](https://www.iqtc.ub.edu/events/iqtc-seminar-emanuele-telari/)
- [IQTC Seminar: Teodoro Laino](https://www.iqtc.ub.edu/events/iqtc-seminar-teodoro-laino/)
- [IQTC Seminar: Riccardo Farris and Miguel Recio](https://www.iqtc.ub.edu/events/iqtc-seminar-riccardo-farris-and-miguel-recio/)
- [IQTC Seminar: Jaakko Akola](https://www.iqtc.ub.edu/events/iqtc-seminar-jaakko-akola/)
- [IQTC Seminar: Fahmi Himo](https://www.iqtc.ub.edu/events/iqtc-seminar-fahmi-himo/)
- [IQTC Seminar: SREĆKO KIRIN](https://www.iqtc.ub.edu/events/iqtc-seminar-srecko-kirin/)
- [IQTC Seminar: Carlos Franco](https://www.iqtc.ub.edu/events/iqtc-seminar-carlos-franco/)
- [IQTC Seminar: Jon Quinlivan and Jose Pablo Rivas](https://www.iqtc.ub.edu/events/iqtc-seminar-jon-quinlivan-and-jose-pablo-rivas/)
- [IQTC Seminar: Alessandra Magistrato](https://www.iqtc.ub.edu/events/iqtc-seminar-alessandra-magistrato/)
- [IQTC Seminar: Martin Kaupp](https://www.iqtc.ub.edu/events/iqtc-seminar-martin-kaupp/)
- [IQTC Seminar: Maria João Ramos](https://www.iqtc.ub.edu/events/iqtc-seminar-maria-joao-ramos/)
- [IQTC Seminar: Julian Fuchs](https://www.iqtc.ub.edu/events/iqtc-seminar-julian-fuchs/)
- [IQTC Seminar: Manuel Cánovas and Francisco Gómez](https://www.iqtc.ub.edu/events/iqtc-seminar-manuel-canovas-and-francisco-gomez/)
- [IQTC Seminar: Alessandro Pepe and Álvaro Serrano](https://www.iqtc.ub.edu/events/iqtc-seminar-alessandro-pepe-and-alvaro-serrano/)
- [IQTC Seminar: David Balcells](https://www.iqtc.ub.edu/events/iqtc-seminar-david-balcells/)
- [IQTC Seminar: Alberto Roldán](https://www.iqtc.ub.edu/events/iqtc-seminar-alberto-roldan/)
- [IQTC Seminar: Gianfranco Pacchioni](https://www.iqtc.ub.edu/events/iqtc-seminar-gianfranco-pacchioni/)
- [IQTC Seminar: Max García-Melchor](https://www.iqtc.ub.edu/events/iqtc-seminar-max-garcia-melchor/)
- [IQTC Seminar: Beatriz Piniello and Aitor Valdivia](https://www.iqtc.ub.edu/events/iqtc-seminar-beatriz-piniello-and-aitor-valdivia/)
- [IQTC Seminar: Joan Mariñoso and Laia Navarro](https://www.iqtc.ub.edu/events/iqtc-seminar-joan-marinoso-and-laia-navarro/)
- [IQTC Seminar: Fernando Martin](https://www.iqtc.ub.edu/events/iqtc-seminar-fernando-martin/)
- [IQTC Seminar: Michael L. Klein](https://www.iqtc.ub.edu/events/iqtc-seminar-michael-l-klein/)
- [IQTC Seminar: Isaac Alcón](https://www.iqtc.ub.edu/events/iqtc-seminar-isaac-alcon/)
- [IQTC Seminar: Jayant K. Singh](https://www.iqtc.ub.edu/events/iqtc-seminar-jayant-k-singh/)
- [IQTC Seminar: Biel Martínez](https://www.iqtc.ub.edu/events/iqtc-seminar-biel-martinez-2023/)
- [Minisymposium IN²UB-IQTCUB:](https://www.iqtc.ub.edu/events/minisymposium-in²ub-iqtcub-22-03-23/)
- [IQTC Seminar: Birgit Strodel](https://www.iqtc.ub.edu/events/iqtc-seminar-birgit-strodel/)
- [IQTC Seminar: Professor Roald Hoffmann](https://www.iqtc.ub.edu/events/iqtc-seminar-roald-hoffmann/)
- [IQTC Seminar: Rafael Gomez-Bombarelli](https://www.iqtc.ub.edu/events/iqtc-seminar-gomez-bombarelli/)
- [IQTC Seminar: Leslie Yeo](https://www.iqtc.ub.edu/events/iqtc-seminar-leslie-yeo/)
- [IQTC Seminar: Wojciech Grochala](https://www.iqtc.ub.edu/events/iqtc-seminar-wojciech-grochala-2/)
- [IQTC Seminar: Alba Cervera](https://www.iqtc.ub.edu/events/iqtc-seminar-alba-cervera/)
- [IQTC Seminar: Carlo Petrongolo](https://www.iqtc.ub.edu/events/iqtc-seminar-carlo-petrogongolo/)
- [IQTC Seminar: Biel Martínez](https://www.iqtc.ub.edu/events/iqtc-seminar-biel-martinez/)
- [IQTC Seminar: David Sherrill](https://www.iqtc.ub.edu/events/iqtc-seminar-david-sherrill/)
- [Allosterism & Drug Discovery Conference](https://www.iqtc.ub.edu/events/allosterism-drug-discovery-conference/)
- [IQTC Seminar: Stefan Grimme](https://www.iqtc.ub.edu/events/iqtc-seminar-stefan-grimme/)
- [Dones en la recerca cientifica](https://www.iqtc.ub.edu/events/dones-en-la-recerca-cientifica/)
- [Young Electrochemists: Recent Advances in  Theoretical and Computational Electrochemistry](https://www.iqtc.ub.edu/events/young-electrochemists-recent-advances-in-theoretical-and-computational-electrochemistry/)
- [IQTC Seminar: Anastassia Alexandrova](https://www.iqtc.ub.edu/events/iqtc-seminar-anastassia-alexandrova/)
- [IQTC Seminar: Leticia González](https://www.iqtc.ub.edu/events/iqtc-seminar-leticia-gonzalez/)
- [New Trends in Computational Chemistry – ed. 2021](https://www.iqtc.ub.edu/events/new-trends-in-computational-chemistry-ed-2021/)
- [Virtual BSC RS/Life Session: Using computers to understand how carbohydrates are processed in nature](https://www.iqtc.ub.edu/events/virtual-bsc-rs-life-session/)
- [IQTC TRAINING - Advanced Molecular Modelling: biomolecules and drug design](https://www.iqtc.ub.edu/events/iqtc-training-advanced-molecular-modelling-biomolecules-and-drug-design/)
- [1st UB Institutes Conference: Space exploration (and exploitation)](https://www.iqtc.ub.edu/events/1st-ub-institute-conference-space-exploration-and-exploitation/)
- [IQTC TRAINING - Computational Modelling: from Molecules to Materials](https://www.iqtc.ub.edu/events/computational-modelling-from-molecules-to-materials/)
- [IQTC TRAINING - Machine Learning for Scientific Applications](https://www.iqtc.ub.edu/events/iqtc-training-machine-learning-for-scientific-applications/)
- [IQTC Seminar: Roser Valentí](https://www.iqtc.ub.edu/events/iqtc-seminar-roser-valenti/)
- [Virtual UB Employment Fair](https://www.iqtc.ub.edu/events/virtual-ub-employment-fair/)
- [IQTC Seminar: Benedetta Menucci](https://www.iqtc.ub.edu/events/iqtc-seminar-benedetta-menucci/)
- [Transfer Technology Process at the UB](https://www.iqtc.ub.edu/events/transfer-technology-process-at-the-ub/)
- [IQTC Virtual Meeting 2021](https://www.iqtc.ub.edu/events/iqtc-virtual-meeting-2021-event/)
- [International Day of Women and Girls in Science 11 February 2021](https://www.iqtc.ub.edu/events/international-day-of-women-and-girls-in-science-11-february-2021/)
- [New lecture: Computing the properties of materials and devices from first principles: 25 years of SIESTA](https://www.iqtc.ub.edu/events/new-lecture-ab-initio-and-multiscale-modelling-of-co2-conversion-to-methanol-and-syngas-active-sites-and-selectivity-2/)
- [CICLE DE CONFERÈNCIES IQTCUB 2020: Eduard Matito](https://www.iqtc.ub.edu/events/cicle-de-conferencies-iqtcub-2020-paul-s-bagus-2/)
- [CICLE DE CONFERÈNCIES IQTCUB 2020: Paul S. Bagus](https://www.iqtc.ub.edu/events/cicle-de-conferencies-iqtcub-2020-paul-s-bagus/)
- [New seminar by prof. Juan Carlos Paniagua](https://www.iqtc.ub.edu/events/new-seminar-by-prof-juan-carlos-paniagua/)
- [New lecture: Ab Initio and Multiscale Modelling of CO2 Conversion to Methanol and Syngas: Active Sites and Selectivity](https://www.iqtc.ub.edu/events/new-lecture-ab-initio-and-multiscale-modelling-of-co2-conversion-to-methanol-and-syngas-active-sites-and-selectivity/)
- [Seminar: Pt-Containing Nanostructured Electrocatalysts for Low-Temperature Fuel Cells](https://www.iqtc.ub.edu/events/seminar-pt-containing-nanostructured-electrocatalysts-for-low-temperature-fuel-cells/)
- [Talk "New Materials from Simulations"](https://www.iqtc.ub.edu/events/talk-new-materials-from-simulations/)
- [Scientific Advisory Board](https://www.iqtc.ub.edu/events/scientific-advisory-board/)
- [Talk: Characterization of ultrathin oxidic metal layers on another surrogate metal support: A theoretical surface science approach](https://www.iqtc.ub.edu/events/talk-characterization-of-ultrathin-oxidic-metal-layers-on-another-surrogate-metal-support-a-theoretical-surface-science-approach/)
- [Seminar: Why electrolytes control the catalytic activity. An experimental approach](https://www.iqtc.ub.edu/events/seminar-why-electrolytes-control-the-catalytic-activity-an-experimental-approach/)
- [XIV Business Forum](https://www.iqtc.ub.edu/events/xiv-business-forum/)
- [X IQTCUB Symposium](https://www.iqtc.ub.edu/events/x-iqtcub-symposium/)
- [X IQTCUB Symposium](https://www.iqtc.ub.edu/events/x-iqtcub-symposium-2/)
- [Talk: The Route to Better Catalysts: From Surface Science to Nanotechnology](https://www.iqtc.ub.edu/events/talk-the-route-to-better-catalysts-from-surface-science-to-nanotechnology/)
- [Recent Advances in Prussian Blue Analogue Magnets: Cation Adaptive Structures](https://www.iqtc.ub.edu/events/recent-advances-in-prussian-blue-analogue-magnets-cation-adaptive-structures/)
- [IQTC Internal seminar 16/10/2018](https://www.iqtc.ub.edu/events/iqtc-internal-seminar-16-10-2018/)
- [Talk: The Philosophy of Fake Science](https://www.iqtc.ub.edu/events/talk-the-philosophy-of-fake-science/)
- [Talk: Identifying and Closing Apparent Community Gaps in (Electro-)Chemistry](https://www.iqtc.ub.edu/events/talk-identifying-and-closing-apparent-community-gaps-in-electro-chemistry/)
- [IQTC Internal seminar 6th November 2018](https://www.iqtc.ub.edu/events/iqtc-internal-seminar-6th-november-2018/)
- [IQTC internal seminar 11th of December](https://www.iqtc.ub.edu/events/iqtc-internal-seminar-11th-of-december/)
- [Talk: Finding Free Energy Landmarks of Reactions in Solutions](https://www.iqtc.ub.edu/events/talk-finding-free-energy-landmarks-of-reactions-in-solutions/)
- [Talk: Taming the complexity of solid catalysts with the modern modeling toolbox](https://www.iqtc.ub.edu/events/talk-taming-the-complexity-of-solid-catalysts-with-the-modern-modeling-toolbox/)
- [Talk by Maytal Caspary from Technion Israel Institue of Technology](https://www.iqtc.ub.edu/events/talk-by-maytal-caspary-from-technion-israel-institue-of-technology/)
- [Talk: Iron sulfide minerals, Phase stability and oxidation behaviour](https://www.iqtc.ub.edu/events/talk-iron-sulfide-minerals-phase-stability-and-oxidation-behaviour/)
- [Lecture: The fuzzy border between Molecular Simulations and data science](https://www.iqtc.ub.edu/events/lecture-the-fuzzy-border-between-molecular-simulations-and-data-science/)
- [IQTC internal seminar 28th February](https://www.iqtc.ub.edu/events/iqtc-internal-seminar-28th-february/)
- [Talk: Understanding ligand selectivity in bitter taste receptors using multiscale molecular dynamics simulations](https://www.iqtc.ub.edu/events/talk-understanding-ligand-selectivity-in-bitter-taste-receptors-using-multiscale-molecular-dynamics-simulations/)
- [Electronic Structure Journal Club: More is Different](https://www.iqtc.ub.edu/events/electronic-structure-journal-club-more-is-different/)
- [IQTC Internal Seminar May 10](https://www.iqtc.ub.edu/events/iqtc-internal-seminar-may-10/)
- [IX IQTCUB Symposium](https://www.iqtc.ub.edu/events/ix-iqtcub-symposium/)
- [Conference: Modeling the structure and properties of Metal-Organic Frameworks with open metal sites](https://www.iqtc.ub.edu/events/conference-modeling-the-structure-and-properties-of-metal-organic-frameworks-with-open-metal-sites/)
- [Talk: "Electron microscopy lab at CIC nanoGUNE: a guided tour”](https://www.iqtc.ub.edu/events/talk-electron-microscopy-lab-at-cic-nanogune-a-guided-tour/)
- [Talk: 'Tools to analyze calculated activity of homogeneous and heterogeneous catalysts'](https://www.iqtc.ub.edu/events/talk-tools-to-analyze-calculated-activity-of-homogeneous-and-heterogeneous-catalysts/)
- [Seminar: Electrochemistry of platinum: Experiment and theory](https://www.iqtc.ub.edu/events/seminar-electrochemistry-of-platinum-experiment-and-theory/)
- [Talk: Description of quantum tunneling rates in single molecule magnets from multireference ab initio calculations](https://www.iqtc.ub.edu/events/talk-description-of-quantum-tunneling-rates-in-single-molecule-magnets-from-multireference-ab-initio-calculations/)
- [IQTC Internal Seminar June 14](https://www.iqtc.ub.edu/events/iqtc-internal-seminar-june-14/)
- [Seminar: THE FILTERING MECHANISM IN ENTEROBACTERIACEAE: FROM STRUCTURE TO TRANSPORT OF SMALL MOLECULES](https://www.iqtc.ub.edu/events/seminar-the-filtering-mechanism-in-enterobacteriaceae-from-structure-to-transport-of-small-molecules/)
- [Talk on quantum computing by David Muñoz](https://www.iqtc.ub.edu/events/talk-on-quantum-computing-by-david-munoz/)
- [Talk: On the reason for α‐Lactalbumin adsorption on a charged surface: a study by monte carlo simulation](https://www.iqtc.ub.edu/events/talk-on-the-reason-for-α‐lactalbumin-adsorption-on-a-charged-surface-a-study-by-monte-carlo-simulation/)
- [IQTC Internal Seminar 18th of September](https://www.iqtc.ub.edu/events/iqtc-internal-seminar-18th-of-september/)
- [Seminar:Relevance of Orbital Interactions and Pauli Repulsion in the Metal-Metal Bond of Coinage Metals](https://www.iqtc.ub.edu/events/seminarrelevance-of-orbital-interactions-and-pauli-repulsion-in-the-metal-metal-bond-of-coinage-metals/)
- [XIII Business Forum](https://www.iqtc.ub.edu/events/xiii-business-forum/)
- [Seminar: Water at interfaces](https://www.iqtc.ub.edu/events/seminar-water-at-interfaces/)
- [IQTC Internal Seminar 6th October](https://www.iqtc.ub.edu/events/iqtc-internal-seminar-6th-october/)
- [Seminar: Functional Metal Oxide Surfaces and Interfaces](https://www.iqtc.ub.edu/events/seminar-functional-metal-oxide-surfaces-and-interfaces/)
- [IQTC Internal Seminar: 'DFT simulations of heterogeneous catalysis on bimetallic clusters and substrate effects'](https://www.iqtc.ub.edu/events/iqtc-internal-seminar-dft-simulations-of-heterogeneous-catalysis-on-bimetallic-clusters-and-substrate-effects/)
- [Seminar: Ionic liquids and their applications](https://www.iqtc.ub.edu/events/seminar-ionic-liquids-and-their-applications/)
- [Molecular magnetic hysteresis at 60 K in dysprosocenium](https://www.iqtc.ub.edu/events/molecular-magnetic-hysteresis-at-60-k-in-dysprosocenium/)
- [IQTC Internal Seminar 17th November](https://www.iqtc.ub.edu/events/iqtc-internal-seminar-17th-november/)
- [Seminar: Mineral induced prebiotic chemical processes: Insights from computational approaches](https://www.iqtc.ub.edu/events/seminar-mineral-induced-prebiotic-chemical-processes-insights-from-computational-approaches/)
- [IQTC Internal Seminar 19th January](https://www.iqtc.ub.edu/events/iqtc-internal-seminar-19th-january/)
- [Seminar: Learning board games from scratch - General AI at play](https://www.iqtc.ub.edu/events/seminar-learning-board-games-from-scratch-general-ai-at-play/)
- [Triggering Dynamic Structural Changes in Model Lipid Membranes](https://www.iqtc.ub.edu/events/triggering-dynamic-structural-changes-in-model-lipid-membranes/)
- [Seminar: Quantum mechanics/molecular mechanics studies on enzymatic reaction mechanisms relevant to biotechnology and medicine](https://www.iqtc.ub.edu/events/seminar-quantum-mechanics-molecular-mechanics-studies-on-enzymatic-reaction-mechanisms-relevant-to-biotechnology-and-medicine/)
- [IQTC Internal Seminar 21st of March](https://www.iqtc.ub.edu/events/iqtc-internal-seminar-21st-of-march/)
- [IQTC Internal Seminar Friday 3rd of March](https://www.iqtc.ub.edu/events/iqtc-internal-seminar-friday-3rd-of-march/)
- [School on Kinetics and Dynamics of Chemical Reactions](https://www.iqtc.ub.edu/events/school-on-kinetics-and-dynamics-of-chemical-reactions/)
- [Atomic Simulation Environment Course](https://www.iqtc.ub.edu/events/atomic-simulation-environment-course/)
- [Seminar: "Ab initio modelling of materials: role of surfaces in reactivity"](https://www.iqtc.ub.edu/events/seminar-ab-initio-modelling-of-materials-role-of-surfaces-in-reactivity/)
- [Atomic Simulation Environment Course](https://www.iqtc.ub.edu/events/atomic-simulation-environment-course-2/)
- [Introductory course to Theoretical and Computational Chemistry 2017](https://www.iqtc.ub.edu/events/introductory-course-to-theoretical-and-computational-chemistry-2017/)
- [Seminar: Chemoinformatics of xenobiotics](https://www.iqtc.ub.edu/events/seminar-chemoinformatics-of-xenobiotics/)
- [IQTC Internal Seminar 28th of April](https://www.iqtc.ub.edu/events/iqtc-internal-seminar-28th-of-april/)
- [XII BUSINESS FORUM](https://www.iqtc.ub.edu/events/xii-business-forum/)
- [Seminar: Max Plank-Institute for Dynamics and Self-Organization](https://www.iqtc.ub.edu/events/seminar-max-plank-institute-for-dynamics-and-self-organization/)
- [VIII IQTC Symposium](https://www.iqtc.ub.edu/events/viii-iqtc-symposium/)
- [IQTC Internal Seminar 21st July](https://www.iqtc.ub.edu/events/iqtc-internal-seminar-21st-july/)
- [VII IQTCUB Symposium](https://www.iqtc.ub.edu/events/vii-iqtcub-symposium/)
- [Seminar: The simple, powerful and general constrained-search approach to DFT](https://www.iqtc.ub.edu/events/seminar-the-simple-powerful-and-general-constrained-search-approach-to-dft/)
- [Seminar: The simple, powerful and general constrained-search approach to DFT](https://www.iqtc.ub.edu/events/seminar-the-simple-powerful-and-general-constrained-search-approach-to-dft-2/)
- [Seminar: Time-scale separation of confined and free motions in the H2@SWNT system.](https://www.iqtc.ub.edu/events/seminar-time-scale-separation-of-confined-and-free-motions-in-the-h2swnt-system/)
- [Seminar: Reactivity of glycosidases. Insights from QM/MM.](https://www.iqtc.ub.edu/events/seminar-reactivity-of-glycosidases-insights-from-qm-mm/)
- [IQTC PhD Seminar](https://www.iqtc.ub.edu/events/iqtc-phd-seminar/)
- [Seminar: "Path sampling simulations of the mechanisms and rates of transitions between Watson-Crick and Hoogsteen base pairing in DNA"](https://www.iqtc.ub.edu/events/seminar-path-sampling-simulations-of-the-mechanisms-and-rates-of-transitions-between-watson-crick-and-hoogsteen-base-pairing-in-dna/)
- [Seminar: Linking Mechanochemistry to protein folding at the single bond level](https://www.iqtc.ub.edu/events/seminar-linking-mechanochemistry-to-protein-folding-at-the-single-bond-level/)
- [Seminar: TDDFT-based nonadiabatic dynamics with relativistic effects](https://www.iqtc.ub.edu/events/seminar-tddft-based-nonadiabatic-dynamics-with-relativistic-effects/)
- [Seminar: Accurate Nonadiabatic Dynamics on the Cheap: Harnessing Quantum-Classical Theory with Generalized Quantum Master Equations](https://www.iqtc.ub.edu/events/seminar-accurate-nonadiabatic-dynamics-on-the-cheap-harnessing-quantum-classical-theory-with-generalized-quantum-master-equations/)
- [Seminar: Gas-phase chemistry in extraterrestrial environments](https://www.iqtc.ub.edu/events/seminar-gas-phase-chemistry-in-extraterrestrial-environments/)
- [Seminar: Nanoestructuras de carbono modificadas por la intracción con metales: ¿Qué nos aportan los cálculos teóricos?](https://www.iqtc.ub.edu/events/seminar-nanoestructuras-de-carbono-modificadas-por-la-intraccion-con-metales-que-nos-aportan-los-calculos-teoricos/)
- [IQTC Internal Seminar Friday 20th of January](https://www.iqtc.ub.edu/events/iqtc-internal-seminar-friday-20th-of-january/)
- [Seminar: Correcting Free Energy Expressions for Thermal Motion](https://www.iqtc.ub.edu/events/seminar-correcting-free-energy-expressions-for-thermal-motion/)
- [Seminar: First principle molecular dynamics simulations of electron transfer between aqueous solutes and in photoactive proteins](https://www.iqtc.ub.edu/events/seminar-first-principle-molecular-dynamics-simulations-of-electron-transfer-between-aqueous-solutes-and-in-photoactive-proteins/)
- [Seminar: B-­DNA Structure and Stability & Silylenes Stability and Reactivity through DFT Bonding Analyses](https://www.iqtc.ub.edu/events/seminar-b-dna-structure-and-stability-silylenes-stability-and-reactivity-through-dft-bonding-analyses/)
- [IQTCUB PhD Students Seminars: Moving beyond Graphene, without Graphene](https://www.iqtc.ub.edu/events/iqtcub-phd-students-seminars-moving-beyond-graphene-without-graphene/)
- [IQTCUB PhD Students Seminars:Towards a first principles description of realistic models of TiO2 nanoparticles](https://www.iqtc.ub.edu/events/iqtcub-phd-students-seminarstowards-a-first-principles-description-of-realistic-models-of-tio2-nanoparticles/)
- [IQTCUB PhD Students Seminars: QM/MM study of the hydrolysis reaction in the GH13 amylosucrase](https://www.iqtc.ub.edu/events/iqtcub-phd-students-seminars-qm-mm-study-of-the-hydrolysis-reaction-in-the-gh13-amylosucrase/)
- [IQTCUB PhD Students Seminars: Towards understanding the structure and properties of mixed oxide nanosystems: (TiO2)n(SiO2)m clusters](https://www.iqtc.ub.edu/events/iqtcub-phd-students-seminars-towards-understanding-the-structure-and-properties-of-mixed-oxide-nanosystems-tio2nsio2m-clusters/)
- [Seminar: The Role of Aromaticity, Hybridization, Electrostatics and Covalency in Resonance-Assisted Hydrogen Bonds](https://www.iqtc.ub.edu/events/seminar-the-role-of-aromaticity-hybridization-electrostatics-and-covalency-in-resonance-assisted-hydrogen-bonds/)
- [Seminar: Solar Energy with a Twist: Dynamic Disorder in Hybrid Perovskites](https://www.iqtc.ub.edu/events/seminar-solar-energy-with-a-twist-dynamic-disorder-in-hybrid-perovskites/)
- [XI BUSINESS FORUM](https://www.iqtc.ub.edu/events/xi-business-forum/)
- [JOCS 2016](https://www.iqtc.ub.edu/events/jocs-2016/)
- [Santiago Alvarez’s 65th Birthday Symposium](https://www.iqtc.ub.edu/events/santiago-alvarezs-65th-birthday-symposium/)
- [Seminar: The catalytic mechanism of hOGG1 base-excision repair enzyme; the theoretical modeling of reaction channels and substrate activation](https://www.iqtc.ub.edu/events/seminar-the-catalytic-mechanism-of-hogg1-base-excision-repair-enzyme-the-theoretical-modeling-of-reaction-channels-and-substrate-activation/)
- [VI IQTCUB Symposium](https://www.iqtc.ub.edu/events/vi-iqtcub-symposium/)
- [Seminar: Electronic Structure of Open-Shell Tetrahedral {Fe(NO)2}9 Complexes](https://www.iqtc.ub.edu/events/seminar-electronic-structure-of-open-shell-tetrahedral-feno29-complexes/)
- [Introductory course to Theoretical and Computational Chemistry 2015](https://www.iqtc.ub.edu/events/introductory-course-to-theoretical-and-computational-chemistry-2015/)
- [Advanced course to Theoretical and Computational Chemistry 2015](https://www.iqtc.ub.edu/events/advanced-course-to-theoretical-and-computational-chemistry-2015/)
- [Seminar: Hydrogen Transportation across Palladium Surfaces: Mechanism, Structure Sensitivity, and Control](https://www.iqtc.ub.edu/events/seminar-hydrogen-transportation-across-palladium-surfaces-mechanism-structure-sensitivity-and-control/)
- [IQTC Internal Seminar 9th of June](https://www.iqtc.ub.edu/events/iqtc-internal-seminar-9th-of-june/)
- [Seminar: DNA BASE PAIRING BY NOBLE METALS: STRUCTURE AND ELECTRONIC PROPERTIES FROM DENSITY FUNCTIONAL THEORY](https://www.iqtc.ub.edu/events/seminar-dna-base-pairing-by-noble-metals-structure-and-electronic-properties-from-density-functional-theory/)
- [Seminar: The wonderful enzyme zoo](https://www.iqtc.ub.edu/events/seminar-the-wonderful-enzyme-zoo/)
- [Seminar: "Influence of Molecular Chirality in STM junctions and long-distance ET in biological systems"](https://www.iqtc.ub.edu/events/seminar-influence-of-molecular-chirality-in-stm-junctions-and-long-distance-et-in-biological-systems/)
- [2nd editon of the workshop: Advances in Crystal Engineering](https://www.iqtc.ub.edu/events/2nd-editon-of-the-workshop-advances-in-crystal-engineering/)
- [Seminar: Ab initio investigation of lanthanide-based single molecule magnets](https://www.iqtc.ub.edu/events/seminar-ab-initio-investigation-of-lanthanide-based-single-molecule-magnets/)
- [Seminar: Studies of Ion Conduction Through Cell Membranes Using Free Energy Methods](https://www.iqtc.ub.edu/events/seminar-studies-of-ion-conduction-through-cell-membranes-using-free-energy-methods/)
- [3rd General Meeting of the European COST Action CM1104](https://www.iqtc.ub.edu/events/3rd-general-meeting-of-the-european-cost-action-cm1104/)
- [Seminar: DFT Studies on the Dark Side of Catalysis: Active Species Generation and Catalyst Degradation](https://www.iqtc.ub.edu/events/seminar-dft-studies-on-the-dark-side-of-catalysis-active-species-generation-and-catalyst-degradation/)
- [Seminar: Cluster Assembled Materials](https://www.iqtc.ub.edu/events/seminar-cluster-assembled-materials/)
- [Seminar: Photophysics of fulvene under the non-resonant Stark effect. Shaping the conical intersection seam](https://www.iqtc.ub.edu/events/seminar-photophysics-of-fulvene-under-the-non-resonant-stark-effect-shaping-the-conical-intersection-seam/)
- [Seminar: Synthesis of nanoparticles by non-thermal laser ablation and supersonic cluster beam deposition](https://www.iqtc.ub.edu/events/seminar-synthesis-of-nanoparticles-by-non-thermal-laser-ablation-and-supersonic-cluster-beam-deposition/)
- [Seminar: Novel Materials Based on Carbon nanostructures](https://www.iqtc.ub.edu/events/seminar-novel-materials-based-on-carbon-nanostructures/)
- [Seminar: The contribution of structural computational biology to the engineering of enzymes and the development of novel synthetic reactions](https://www.iqtc.ub.edu/events/seminar-the-contribution-of-structural-computational-biology-to-the-engineering-of-enzymes-and-the-development-of-novel-synthetic-reactions/)
- [Conference: Current Understanding of van der Waals Interactions in Complex Materials](https://www.iqtc.ub.edu/events/conference-current-understanding-of-van-der-waals-interactions-in-complex-materials/)
- [VIth IQTCUB Symposium](https://www.iqtc.ub.edu/events/vith-iqtcub-symposium/)
- [IQTCUB at Bussiness Forum](https://www.iqtc.ub.edu/events/iqtcub-at-bussiness-forum/)
- [Seminar: Magnetic Exchange Couplings in Transition Metal Complexes from First-Principles Calculations](https://www.iqtc.ub.edu/events/seminar-magnetic-exchange-couplings-in-transition-metal-complexes-from-first-principles-calculations/)
- [Seminar: "DFT calculations for Perovskites Solar Cells"](https://www.iqtc.ub.edu/events/seminar-dft-calculations-for-perovskites-solar-cells/)
- [Symposium: Clusters, nanoparticles and nanostructures in catalysis and beyond](https://www.iqtc.ub.edu/events/symposium-clusters-nanoparticles-and-nanostructures-in-catalysis-and-beyond/)
- [Seminar: QM/MM Modeling of Catalytic Reactions: Developments and Applications](https://www.iqtc.ub.edu/events/seminar-qm-mm-modeling-of-catalytic-reactions-developments-and-applications/)
- [International Symposium: Frontiers in Surface and Materials Science, Theory and Practice](https://www.iqtc.ub.edu/events/international-symposium-frontiers-in-surface-and-materials-science-theory-and-practice/)
- [Lecture: Surface Chemistry of Hydrocarbons - from Small Molecules to Graphene and Liquid Organic Hydrogen Carriers](https://www.iqtc.ub.edu/events/lecture-surface-chemistry-of-hydrocarbons-from-small-molecules-to-graphene-and-liquid-organic-hydrogen-carriers/)
- [5th IQTCUB Symposium](https://www.iqtc.ub.edu/events/5th-iqtcub-symposium/)
- [Starts Introductory course to Theoretical and Computational Chemistry 2014](https://www.iqtc.ub.edu/events/starts-introductory-course-to-theoretical-and-computational-chemistry-2014/)
- [Conference: Molecule-based Magnets: New Materials for this Millennium](https://www.iqtc.ub.edu/events/conference-molecule-based-magnets-new-materials-for-this-millennium/)
- [Seminar: A Computational Perspective on the Photochemistry](https://www.iqtc.ub.edu/events/seminar-a-computational-perspective-on-the-photochemistry/)
- [Intensive course: Computational Biochemistry](https://www.iqtc.ub.edu/events/intensive-course-computational-biochemistry/)
- [Introductory course for TFGs](https://www.iqtc.ub.edu/events/introductory-course-for-tfgs/)
- [Seminar: The role of pyramidalisations, torsion and stretching in the...](https://www.iqtc.ub.edu/events/seminar-the-role-of-pyramidalisations-torsion-and-stretching-in-the/)
- [Combining Theory and Experiment to Determine the Structures of Gas Phase Metal Clusters](https://www.iqtc.ub.edu/events/combining-theory-and-experiment-to-determine-the-structures-of-gas-phase-metal-clusters/)
- [Seminar: "Gold nanoclusters as superatoms: DFT and molecular dynamics simulations"](https://www.iqtc.ub.edu/events/seminar-gold-nanoclusters-as-superatoms-dft-and-molecular-dynamics-simulations/)
- [Seminar and Demo: Structure of Molecules in the Gas Phase: The MOGADOC Database](https://www.iqtc.ub.edu/events/seminar-and-demo-structure-of-molecules-in-the-gas-phase-the-mogadoc-database/)
- [CMSL seminar: Simulation of molecules, clusters and liquids with QM and MD](https://www.iqtc.ub.edu/events/cmsl-seminar-simulation-of-molecules-clusters-and-liquids-with-qm-and-md/)
- [Seminar: Magnetism of polycyclic conjugated hydrocarbons and graphene](https://www.iqtc.ub.edu/events/seminar-magnetism-of-polycyclic-conjugated-hydrocarbons-and-graphene/)
- [Seminar: Meteoric Smoke in the Earth’s Upper Atmosphere](https://www.iqtc.ub.edu/events/seminar-meteoric-smoke-in-the-earths-upper-atmosphere/)
- [Round Table: Teaching of Computer Applications in Chemistry](https://www.iqtc.ub.edu/events/round-table-teaching-of-computer-applications-in-chemistry/)
- [Inaguration of a new exposition in the Faculty Library about the "Centenary of Bohr's atomic model (1913-2013)"](https://www.iqtc.ub.edu/events/inaguration-of-a-new-exposition-in-the-faculty-library-about-the-centenary-of-bohrs-atomic-model-1913-2013/)
- [Seminar: "Designing simulations to investigate reactions inside the cells"](https://www.iqtc.ub.edu/events/seminar-designing-simulations-to-investigate-reactions-inside-the-cells/)
- [Seminar: 'Theoretical Investigation of Magnetic and Conducting Properties of Substituted Silicon Chains: Hydrogen and Oxo-Verdazyl Ligands.'](https://www.iqtc.ub.edu/events/seminar-theoretical-investigation-of-magnetic-and-conducting-properties-of-substituted-silicon-chains-hydrogen-and-oxo-verdazyl-ligands/)
- [Seminar: Some aspects of computational material science with respect to the ITER reactor](https://www.iqtc.ub.edu/events/seminar-some-aspects-of-computational-material-science-with-respect-to-the-iter-reactor/)
- [Ceria Symposium 2013](https://www.iqtc.ub.edu/events/ceria-symposium-2013/)
- [Seminar: Reactive dynamics and bound states study of the Li+ + H + H system in the Born-Oppenheimer approximation.](https://www.iqtc.ub.edu/events/seminar-reactive-dynamics-and-bound-states-study-of-the-li-h-h-system-in-the-born-oppenheimer-approximation/)
- [Seminar: “Computational modelling of gas-grain chemical processes in the interstellar medium"](https://www.iqtc.ub.edu/events/seminar-computational-modelling-of-gas-grain-chemical-processes-in-the-interstellar-medium-2/)
- [Conference: Modeling of reactive processes in proteins using ab initio molecular dynamics](https://www.iqtc.ub.edu/events/conference-modeling-of-reactive-processes-in-proteins-using-ab-initio-molecular-dynamics/)
- [New IQTCUB's seminar 09/05/13](https://www.iqtc.ub.edu/events/new-iqtcubs-seminar-09-05-13/)
- [Seminar: "Computational Chemistry at the Univeristy of Mauritius: Past, Present & Future"](https://www.iqtc.ub.edu/events/seminar-computational-chemistry-at-the-univeristy-of-mauritius-past-present-future/)
- [Seminar: "Computational modelling of gas-grain chemical processes in the interstellar medium"](https://www.iqtc.ub.edu/events/seminar-computational-modelling-of-gas-grain-chemical-processes-in-the-interstellar-medium/)
- [III New trends in Computational Chemistry for Industry Applications](https://www.iqtc.ub.edu/events/iii-new-trends-in-computational-chemistry-for-industry-applications-4/)
- [4th edition of the IQTCUB Symposium](https://www.iqtc.ub.edu/events/4th-edition-of-the-iqtcub-symposium/)
- [III New trends in Computational Chemistry for Industry Applications](https://www.iqtc.ub.edu/events/iii-new-trends-in-computational-chemistry-for-industry-applications-2/)
- [III New trends in Computational Chemistry for Industry Applications](https://www.iqtc.ub.edu/events/iii-new-trends-in-computational-chemistry-for-industry-applications-3/)
- [Seminar: Towards new porous materials for industrial applications using molecular simulation](https://www.iqtc.ub.edu/events/seminar-towards-new-porous-materials-for-industrial-applications-using-molecular-simulation/)
- [III New trends in Computational Chemistry for Industry Applications](https://www.iqtc.ub.edu/events/iii-new-trends-in-computational-chemistry-for-industry-applications/)
- [Advanced Modeling of Hole and Acceptor States for Methanol on TiO2](https://www.iqtc.ub.edu/events/advanced-modeling-of-hole-and-acceptor-states-for-methanol-on-tio2/)
- [New seminar on 1st March by Miroslava Nedyalkova](https://www.iqtc.ub.edu/events/new-seminar-on-1st-march-by-miroslava-nedyalkova/)
- [Introduction to Computational Chemistry' 3rd edition course](https://www.iqtc.ub.edu/events/introduction-to-computational-chemistry-3rd-edition-course/)
- [Lecture: Quantum theory: so precise, and so surprising (part 2)](https://www.iqtc.ub.edu/events/lecture-quantum-theory-so-precise-and-so-surprising-part-2/)
- [A 10-days Hands-on Tutorial Workshop on Density-functional theory and beyond](https://www.iqtc.ub.edu/events/a-10-days-hands-on-tutorial-workshop-on-density-functional-theory-and-beyond/)
- [3rd IQTCUB Symposium](https://www.iqtc.ub.edu/events/3rd-iqtcub-symposium/)
- [Lecture: Quantum theory: so precise, and so surprising (part 1)](https://www.iqtc.ub.edu/events/lecture-quantum-theory-so-precise-and-so-surprising-part-1/)
- [Machines update](https://www.iqtc.ub.edu/events/machines-update/)
- [Seminar: Chemoinformatics of xenobiotics](https://www.iqtc.ub.edu/events/seminar-chemoinformatics-of-xenobiotics/)

## Staff

- [Zamora Carretero, Irene](https://www.iqtc.ub.edu/staff/zamora-carretero-irene/)
- [Prats, Hector](https://www.iqtc.ub.edu/staff/prats-hector/)
- [Rosa de Souza, Jhonathan](https://www.iqtc.ub.edu/staff/rosa-de-souza-jhonathan/)
- [Climent, Clàudia](https://www.iqtc.ub.edu/staff/climent-claudia/)
- [Ahmad, Shahzada](https://www.iqtc.ub.edu/staff/ahmad-shahzada/)
- [Guix Noguera, Maria](https://www.iqtc.ub.edu/staff/guix-noguera-maria/)
- [Pascual Borràs, Magda](https://www.iqtc.ub.edu/staff/pascual-borras-magda/)
- [Kumar, Mohit](https://www.iqtc.ub.edu/staff/kumar-mohit/)
- [Sousa Romero, Carme](https://www.iqtc.ub.edu/staff/sousa-romero-carme/)
- [Heras Domingo, Javier](https://www.iqtc.ub.edu/staff/heras-domingo-javier/)
- [Alvarez Reverter, Santiago](https://www.iqtc.ub.edu/staff/alvarez-reverter-santiago/)
- [Bromley, Stefan T.](https://www.iqtc.ub.edu/staff/bromley-stefan-t/)
- [Limburg, Bart](https://www.iqtc.ub.edu/staff/limburg-bart/)
- [Jotkar, Mamta](https://www.iqtc.ub.edu/staff/jotkar-mamta/)
- [Franco, Rafael](https://www.iqtc.ub.edu/staff/franco-rafael/)
- [Barreneche, Camila](https://www.iqtc.ub.edu/staff/barreneche-camila/)
- [Dosta, Sergi](https://www.iqtc.ub.edu/staff/dosta-sergi/)
- [Bonet Ruiz, Jordi](https://www.iqtc.ub.edu/staff/bonet-ruiz-jordi/)
- [Mendive Tapia, Eduardo](https://www.iqtc.ub.edu/staff/mendive-tapia-eduardo/)
- [C. Aragonès, Albert](https://www.iqtc.ub.edu/staff/c-aragones-albert/)
- [Inglés Camats, Jordi](https://www.iqtc.ub.edu/staff/ingles-camats-jordi/)
- [Plesu Popescu, Alexandra Elena](https://www.iqtc.ub.edu/staff/plesu-popescu-alexandra-elena/)
- [Fumanal Quintana, Maria](https://www.iqtc.ub.edu/staff/fumanal-quintana-maria/)
- [Corbella, Marina](https://www.iqtc.ub.edu/staff/corbella-marina/)
- [Llabrés Prats, Salomé](https://www.iqtc.ub.edu/staff/llabres-salome/)
- [Cirera Fernández, Jordi](https://www.iqtc.ub.edu/staff/cirera-fernandez-jordi/)
- [Sarret Pons, Maria](https://www.iqtc.ub.edu/staff/sarret-pons-maria/)
- [Curti, Mariano](https://www.iqtc.ub.edu/staff/curti-mariano/)
- [Curutchet Barat, Carles Eduard](https://www.iqtc.ub.edu/staff/curutchet-barat-carles-eduard/)
- [Estarellas, Carolina](https://www.iqtc.ub.edu/staff/estarellas-carolina/)
- [Palacios, Mario](https://www.iqtc.ub.edu/staff/palacios-mario/)
- [Puigmartí-Luis, Josep](https://www.iqtc.ub.edu/staff/puigmarti-luis-josep/)
- [Andreu Arbella, Teresa](https://www.iqtc.ub.edu/staff/andreu-arbella-teresa/)
- [Valverde Sanchís, Aïda](https://www.iqtc.ub.edu/staff/valverde-sanchis-aida/)
- [Giannotti, Marina Inés](https://www.iqtc.ub.edu/staff/giannotti-marina-ines/)
- [Rovira Virgili, Carme](https://www.iqtc.ub.edu/staff/rovira-virgili-carme/)
- [Morales García, Ángel](https://www.iqtc.ub.edu/staff/morales-garcia-angel/)
- [Jover Modrego, Jesús](https://www.iqtc.ub.edu/staff/jover-modrego-jesus/)
- [Matheu Montserrat, Roc](https://www.iqtc.ub.edu/staff/matheu-montserrat-roc/)
- [Neyman, Konstantin M.](https://www.iqtc.ub.edu/staff/neyman-konstantin-m/)
- [Mas Pujadas, Francesc](https://www.iqtc.ub.edu/staff/mas-pujadas-francesc/)
- [Gómez Coca, Silvia](https://www.iqtc.ub.edu/staff/gomez-coca-silvia/)
- [Viñes Solana, Francesc](https://www.iqtc.ub.edu/staff/vines-solana-francesc/)
- [Bruix Fusté, Albert](https://www.iqtc.ub.edu/staff/bruix-fuste-albert/)
- [Illas i Riera, Francesc](https://www.iqtc.ub.edu/staff/illas-i-riera-francesc/)
- [Madurga Díez, Sergio](https://www.iqtc.ub.edu/staff/madurga-diez-sergio/)
- [Giménez Font, Xavier](https://www.iqtc.ub.edu/staff/gimenez-font-xavier/)
- [Sayós Ortega, Ramon](https://www.iqtc.ub.edu/staff/sayos-ortega-ramon/)
- [Reigada Sanz, Ramon](https://www.iqtc.ub.edu/staff/reigada-sanz-ramon/)
- [Alemany i Cahner, Pere](https://www.iqtc.ub.edu/staff/alemany-i-cahner-pere/)
- [Gamallo Belmonte, Pablo](https://www.iqtc.ub.edu/staff/gamallo-belmonte-pablo/)
- [Llunell Marí, Miquel](https://www.iqtc.ub.edu/staff/llunell-mari-miquel/)
- [González Pérez, Miguel](https://www.iqtc.ub.edu/staff/gonzalez-perez-miguel/)
- [Deumal i Solé, Mercè](https://www.iqtc.ub.edu/staff/deumal-sole-merce/)
- [Lucas Alcorta, Josep Maria](https://www.iqtc.ub.edu/staff/lucas-alcorta-josep-maria/)
- [Bofill Villà, Josep Maria](https://www.iqtc.ub.edu/staff/bofill-villa-josep-maria/)
- [Ribas Ariño, Jordi](https://www.iqtc.ub.edu/staff/ribas-arino-jordi/)
- [Poater Teixidor, Jordi](https://www.iqtc.ub.edu/staff/poater-teixidor-jordi/)
- [Rubio Martínez, Jaime](https://www.iqtc.ub.edu/staff/rubio-martinez-jaime/)
- [Ribeiro Moreira, Ibério de P.](https://www.iqtc.ub.edu/staff/ribeiro-moreira-iberio-de-p/)
- [Aullón López, Gabriel](https://www.iqtc.ub.edu/staff/aullon-lopez-gabriel/)
- [Luque Garriga, Francisco Javier](https://www.iqtc.ub.edu/staff/luque-garriga-francisco-javier/)
- [Mota Valeri, Fernando](https://www.iqtc.ub.edu/staff/mota-valeri-fernando/)
- [Huarte Larrañaga, Fermin](https://www.iqtc.ub.edu/staff/huarte-larranaga-fermin/)
- [Vilaseca Font, Eudald](https://www.iqtc.ub.edu/staff/vilaseca-font-eudald/)
- [Ruiz Sabin, Eliseo](https://www.iqtc.ub.edu/staff/ruiz-sabin-eliseo/)
- [Sorrenti, Alessandro](https://www.iqtc.ub.edu/staff/sorrenti-alessandro/)
- [Juárez Jimenez, Jordi](https://www.iqtc.ub.edu/staff/jordi-juarez/)
- [Llabrés Prats, Salomé](https://www.iqtc.ub.edu/staff/llabres-salome/)
- [Puigmartí-Luis, Josep](https://www.iqtc.ub.edu/staff/puigmarti-luis-josep/)

## Open positions

- [PhD position in materials modelling](https://www.iqtc.ub.edu/vacancies/phd-position-in-materials-modelling/)
- [PhD position in molecular light-matter interactions](https://www.iqtc.ub.edu/vacancies/phd-position-in-molecular-light-matter-interactions/)
- [Radical-Metal Magnetic Exchange in Molecular Materials](https://www.iqtc.ub.edu/vacancies/radical-metal-magnetic-exchange-in-molecular-materials/)
- [RESEARCHER WITH EXPERTISE IN COMPUTATIONAL CHEMISTRY](https://www.iqtc.ub.edu/vacancies/researcher-with-expertise-in-computational-chemistry/)
- [DOCTOR WITH EXPERTISE IN COMPUTATIONAL CHEMISTRY](https://www.iqtc.ub.edu/vacancies/doctor-with-expertise-in-computational-chemistry/)
- [Ph.D. Contract in the Synthesis of Halide  Perovskites Analogs](https://www.iqtc.ub.edu/vacancies/ph-d-contract-in-the-synthesis-of-halide-perovskites-analogs/)
- [Postdoc position in 2D Materials](https://www.iqtc.ub.edu/vacancies/postdoc-position-in-2d-materials/)
- [PhD position in Molecular Electronics](https://www.iqtc.ub.edu/vacancies/phd-position-in-molecular-electronics/)
- [PhD position in computational modelling of spin-crossover (SCO) devices inserted in carbon nanostructures.](https://www.iqtc.ub.edu/vacancies/phd-position-in-computational-modelling-of-spin-crossover-sco-devices-inserted-in-carbon-nanostructures/)
- [PhD position in design and modelling of novel electrocatalyst systems.](https://www.iqtc.ub.edu/vacancies/phd-position-in-design-and-modelling-of-novel-electrocatalyst-systems/)
- [Postdoctoral Position: Atom-Dispersed Catalysts for the Thermo-Photo Valorization of CO2](https://www.iqtc.ub.edu/vacancies/postdoctoral-position-atom-dispersed-catalysts-thermo-photo-valorization-co2/)
- [INPhINIT Incoming Fellowship - Ionic 2D Materials: From Synthesis to Devices](https://www.iqtc.ub.edu/vacancies/ionic-2d-materials-from-synthesis-to-devices/)
- [INPhINIT Incoming Fellowship - Multiscale modeling of Complex Oxide-Based Nanostructured Catalysts Under Reaction Conditions assisted by machine-learning](https://www.iqtc.ub.edu/vacancies/inphinit-multiscale-modelling-oxide-nanostructured-catalysts-machine-learning-2/)
- [INPhINIT Incoming Fellowship - Identifying function of non-structured proteins by molecular simulations. New paradigm for intrinsic disordered proteins.](https://www.iqtc.ub.edu/vacancies/inphinit-identifying-function-proteins-molecular-simulations-2/)
- [INPhINIT Incoming Fellowship - Fighting Global Warming by Tuning MXene Materials as Catalysts for CO2 Conversion](https://www.iqtc.ub.edu/vacancies/inphinit-fighting-global-warming-mxenes-co2-conversion-2/)
- [INPhINIT Incoming Fellowship - Drug Design targeting allosteric sites of proteins](https://www.iqtc.ub.edu/vacancies/inphinit-drug-design-allosteric-sites-protein-2/)
- [INPhINIT Incoming Fellowship - Dissection of molecular mechanisms of glycoprocessing enzymes involved in disease using QM/MM methods](https://www.iqtc.ub.edu/vacancies/inphinit-molecular-mechanisma-glycoprocessing-enzymes-disease-2/)
- [Promoter INVESTIGO program](https://www.iqtc.ub.edu/vacancies/promoter-investigo-program/)
- [Beca POST-Master](https://www.iqtc.ub.edu/vacancies/beca-post-master/)
- [INPhINIT Incoming Fellowship - Electronic Engineering of 2D materials for Efficient Nitrogen Electrocatalysis](https://www.iqtc.ub.edu/vacancies/inphinit-electronic-engineering-nitrogen-electrocatalysis/)
- [INPhINIT Incoming Fellowship - Multiscale modeling of Complex Oxide-Based Nanostructured Catalysts Under Reaction Conditions assisted by machine-learning](https://www.iqtc.ub.edu/vacancies/inphinit-multiscale-modelling-oxide-nanostructured-catalysts-machine-learning/)
- [INPhINIT Incoming Fellowship - Active systems for biomedical applications](https://www.iqtc.ub.edu/vacancies/inphinit-active-systems-biomedical-app/)
- [INPhINIT Incoming Fellowship - Better Catalysts for a Better World](https://www.iqtc.ub.edu/vacancies/inphinit-better-catalysts-better-world/)
- [INPhINIT Incoming Fellowship - Dissection of molecular mechanisms of glycoprocessing enzymes involved in disease using QM/MM methods](https://www.iqtc.ub.edu/vacancies/inphinit-molecular-mechanisma-glycoprocessing-enzymes-disease/)
- [INPhINIT Incoming Fellowship - Fighting Global Warming by Tuning MXene Materials as Catalysts for CO2 Conversion](https://www.iqtc.ub.edu/vacancies/inphinit-fighting-global-warming-mxenes-co2-conversion/)
- [INPhINIT Incoming Fellowship - Identifying function of non-structured proteins by molecular simulations. New paradigm for intrinsic disordered proteins.](https://www.iqtc.ub.edu/vacancies/inphinit-identifying-function-proteins-molecular-simulations/)
- [INPhINIT Incoming Fellowship - Searching for novel broad spectrum antiviral compounds targeting conformational plasticity and resistance mutations in influenza](https://www.iqtc.ub.edu/vacancies/inphinit-antiviral-mutations-influenza/)
- [INPhINIT Incoming Fellowship - Drug Design targeting allosteric sites of proteins](https://www.iqtc.ub.edu/vacancies/inphinit-drug-design-allosteric-sites-protein/)
- [INPhINIT Incoming Fellowship - Shedding light into the molecular determinants of chemical cooperativity: Implications for Targeted Protein Degradation](https://www.iqtc.ub.edu/vacancies/inphinit-molecular-determinants-chemical-cooperativity-protein-degradation/)
- [PhD Position in Computational Chemistry. Marie Sklodowska Curie ITN ALLODD](https://www.iqtc.ub.edu/vacancies/itn-allodd/)
- [Postdoctoral Position - Excited States Dynamics of TiO2 Nanostructures](https://www.iqtc.ub.edu/vacancies/excited-states-tio2/)
- [Postdoctoral Fellowship Maria Zambrano](https://www.iqtc.ub.edu/vacancies/postdoctoral-fellowship-maria-zambrano/)
- [IQTCUB TFM Màster+ Clean and sustainable energy](https://www.iqtc.ub.edu/vacancies/master2021-energy/)
- [IQTCUB TFM Màster+ Biomedicine and Soft Matter](https://www.iqtc.ub.edu/vacancies/master2021-bio/)
- [IQTCUB TFM Màster+ Nanomaterials and Nanoelectronics](https://www.iqtc.ub.edu/vacancies/master2021-materials/)
- [Project Manager - Carme Rovira's LAB](https://www.iqtc.ub.edu/vacancies/project-manager-carme-rovira/)
- [Predoctoral Position - Synthesis of coordination compounds](https://www.iqtc.ub.edu/vacancies/synthesis-coordination-compounds-predoc/)
- [Postdoctoral Position - Synthesis of coordination compounds](https://www.iqtc.ub.edu/vacancies/synthesis-coordination-compounds-postdoc/)
- [Postdoc Fellowship - Enzyme Catalysis](https://www.iqtc.ub.edu/vacancies/postdoctoral-fellowship-ae-enzyme-catalysis-deadline-15-07-2019-2/)
- [Postdoc position in computational study of non-covalent interactions](https://www.iqtc.ub.edu/vacancies/postdoc-non-covalent/)
- [Multiscale modeling of Complex Oxide-Based Nanostructured Catalysts Under Reaction Conditions](https://www.iqtc.ub.edu/vacancies/multiscale-modeling-of-complex-oxide-based-nanostructured-catalysts-under-reaction-conditions/)
- [INPhINIT Incoming Fellowship - Active systems for biomedical applications](https://www.iqtc.ub.edu/vacancies/inphinit-active-systems-biomedical/)
- [INPhINIT Incoming Fellowship - Development of a FRET-based simulation strategy to unravel binding sites in proteins](https://www.iqtc.ub.edu/vacancies/inphinit-fret-based-simulation-proteins/)
- [INPhINIT Incoming Fellowship - Electronic Engineering of 2D materials for Efficient Oxygen, Hydrogen and Carbon Electrocatalysis](https://www.iqtc.ub.edu/vacancies/inphinit-electronic-engineering-carbon-electrocatalysis/)
- [INPhINIT Incoming Fellowship - Dissection of molecular mechanisms of carbohydrate-active enzymes involved in disease using computer simulation](https://www.iqtc.ub.edu/vacancies/inphinit-molecular-mechanisms-enzymes/)
- [INPhINIT Incoming Fellowship - Fighting Global Warming by Tuning MXene Materials as Catalysts for CO2 Conversion](https://www.iqtc.ub.edu/vacancies/inphinit-fighting-global-warming-mxene/)
- [INPhINIT Incoming Fellowship - Searching for allosteric sites of the protein kinase family and design of potential drugs](https://www.iqtc.ub.edu/vacancies/inphinit-allosteric-sites-protein-kinase/)
- [INPhINIT Incoming Fellowship - Virtual screening for new multifunctional Metal-Organic Frameworks](https://www.iqtc.ub.edu/vacancies/inphinit-virtual-screening-metalorganic/)
- [PhD Fellowship Computational Modelling of Nanomaterials for Catalysis and Energy Applications](https://www.iqtc.ub.edu/vacancies/phd-nanomaterials-catalysis-energy/)
- [PhD Fellowship Computational Modelling of Electrocatalytic Processes](https://www.iqtc.ub.edu/vacancies/phd-computational-modelling-electrocatalytic-processes/)
- [Beca Master](https://www.iqtc.ub.edu/vacancies/beca-master/)
- [Computer Graphics and virtual reality design for scientific visualization](https://www.iqtc.ub.edu/vacancies/computer-graphics-and-virtual-reality-design-for-scientific-visualization-closed/)
- [Project Manager Support Offer](https://www.iqtc.ub.edu/vacancies/project-manager-support-offer-closed/)
- [InPhinit Incoming Fellowship - Multifunctional hybrid materials](https://www.iqtc.ub.edu/vacancies/inphinit-incoming-fellowship-multifunctional-hybrid-materials/)
- [IQTCUB PhD projects within INPhINIT, "la Caixa" Foundation Fellowship Programme - CLOSED](https://www.iqtc.ub.edu/vacancies/iqtcub-phd-projects-within-inphinit-la-caixa-foundation-fellowship-programme-closed/)
- [Post-doctoral position with prof. Illas group](https://www.iqtc.ub.edu/vacancies/post-doctoral-application-3-closed/)
- [Beca FPI Computational Reaction Mechanisms - CLOSED](https://www.iqtc.ub.edu/vacancies/beca-fpi-computational-reaction-mechanisms-closed/)
- [InPhinit Incoming Fellowship - Molecular mechanisms of carbohydrate-active enzymes](https://www.iqtc.ub.edu/vacancies/inphinit-incoming-fellowship-molecular-mechanisms-of-carbohydrate-active-enzymes/)
- [InPhinit Incoming Fellowship - Unravelling binding sites in proteins](https://www.iqtc.ub.edu/vacancies/inphinit-incoming-fellowship-unravelling-binding-sites-in-proteins/)
- [Postdoctoral Fellowship - Machine Learning](https://www.iqtc.ub.edu/vacancies/postdoctoral-fellowship-ae-machine-learning-deadline-15-07-2019/)
- [Post-doctoral position in computational homogenous (bio)catalysis](https://www.iqtc.ub.edu/vacancies/post-doctoral-application-4-closed/)
- [Predoctoral fellowship - Effects of radiation damage in polymeric materials for aerospace applications](https://www.iqtc.ub.edu/vacancies/predoctoral-fellowship-effects-of-radiation-damage-in-polymeric-materials-for-aerospace-applications-closed/)
- [Predoctoral fellowship - Electronic Structure and machine learning protocols for pre-screening of near-room temperature spin-crossover materials](https://www.iqtc.ub.edu/vacancies/predoctoral-fellowship-electronic-structure-and-machine-learning-protocols-for-pre-screening-of-near-room-temperature-spin-crossover-materials-closed/)
- [Predoctoral fellowship - Design efficient copolymers for OLED technologies](https://www.iqtc.ub.edu/vacancies/predoctoral-fellowship-design-efficient-copolymers-for-oled-technologies/)
- [Predoctoral 4-year fellowship - Designing New Photoactive Nanomaterials](https://www.iqtc.ub.edu/vacancies/predoctoral-4-year-fellowship-designing-new-photoactive-nanomaterials-closed/)
- [Beca FPI Applied computational chemistry](https://www.iqtc.ub.edu/vacancies/beca-fpi-applied-computational-chemistry-closed/)
- [Técnico Informático](https://www.iqtc.ub.edu/vacancies/tecnico-informatico/)
- [InPhinit Incoming Fellowship - Optimising the use of mechanical forces and electric fields for catalysis](https://www.iqtc.ub.edu/vacancies/inphinit-incoming-fellowship-optimising-the-use-of-mechanical-forces-and-electric-fields-for-catalysis/)
- [Beca FPI Modelling Nanomaterials for Catalysis and New Energy Technologies-CLOSED](https://www.iqtc.ub.edu/vacancies/beca-fpi-modelling-nanomaterials-for-catalysis-and-new-energy-technologies-closed/)
- [Beca FPI Molecular Electronics using STM-CLOSED](https://www.iqtc.ub.edu/vacancies/beca-fpi-molecular-electronics-using-stm-closed/)
- [Postdoctoral Fellowship - Enzyme Catalysis - Deadline: 15/07/2019](https://www.iqtc.ub.edu/vacancies/postdoctoral-fellowship-ae-enzyme-catalysis-deadline-15-07-2019/)
- [InPhinit Incoming Fellowship - Searching for allosteric sites of the protein kinase family and design of potential drugs](https://www.iqtc.ub.edu/vacancies/inphinit-incoming-fellowship-searching-for-allosteric-sites-of-the-protein-kinase-family-and-design-of-potential-drugs/)

## Categories

- [Uncategorised](https://www.iqtc.ub.edu/category/uncategorised/)
- [News](https://www.iqtc.ub.edu/category/news/)
- [Research topics](https://www.iqtc.ub.edu/category/research-topics/)
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- [Conferences & Seminars](https://www.iqtc.ub.edu/category/events/conferences-seminars/)
- [Research Areas](https://www.iqtc.ub.edu/category/research-areas/)
- [About IQTC](https://www.iqtc.ub.edu/category/iqtc/)
- [Research](https://www.iqtc.ub.edu/category/research/)
- [Highlights 2012](https://www.iqtc.ub.edu/category/research/highlights/2012/)
- [Highlights 2013](https://www.iqtc.ub.edu/category/research/highlights/2013/)
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- [Highlights 2017](https://www.iqtc.ub.edu/category/research/highlights/2017/)
- [Education & Outreach](https://www.iqtc.ub.edu/category/education-outreach/)
- [Events](https://www.iqtc.ub.edu/category/events/)
- [Highlights 2018](https://www.iqtc.ub.edu/category/research/highlights/2018/)
- [Research Highlights](https://www.iqtc.ub.edu/category/research/highlights/)
- [Dissemination projects](https://www.iqtc.ub.edu/category/education-outreach/dissemination-projects/)
- [Highlights 2019](https://www.iqtc.ub.edu/category/research/highlights/2019h/)
- [Conferences & Symposium](https://www.iqtc.ub.edu/category/education-outreach/conferences-symposium/)
- [Coding development](https://www.iqtc.ub.edu/category/research/coding-development/)
- [Courses](https://www.iqtc.ub.edu/category/events/courses/)
- [Highlights 2020](https://www.iqtc.ub.edu/category/research/highlights/2020/)
- [New trends](https://www.iqtc.ub.edu/category/education-outreach/new-trends/)
- [Masters](https://www.iqtc.ub.edu/category/education-outreach/masters/)
- [Fellowships](https://www.iqtc.ub.edu/category/education-outreach/fellowships/)
- [Doctorates](https://www.iqtc.ub.edu/category/education-outreach/doctorates/)
- [Training](https://www.iqtc.ub.edu/category/education-outreach/training/)
- [New trends 2](https://www.iqtc.ub.edu/category/education-outreach/new-trends-2/)
- [Cens Eleccions IQTC](https://www.iqtc.ub.edu/category/cens-eleccions-iqtc/)
- [Postdocs & PhDs](https://www.iqtc.ub.edu/category/research/postdocs-phds/)
- [Highlights 2021](https://www.iqtc.ub.edu/category/research/highlights/highlights-2021/)
- [IQTC Women](https://www.iqtc.ub.edu/category/iqtc-women/)
- [Technology Transfer](https://www.iqtc.ub.edu/category/research/technology-transfer/)

## Tags

- [Theoretical and Computational Chemistry](https://www.iqtc.ub.edu/tag/theoretical-and-computational-chemistry/)
- [University](https://www.iqtc.ub.edu/tag/university/)
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- [clean energy](https://www.iqtc.ub.edu/tag/clean-energy/)
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- [any internacional taula periòdica](https://www.iqtc.ub.edu/tag/any-internacional-taula-periodica/)
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- [emerging investigator](https://www.iqtc.ub.edu/tag/emerging-investigator/)
- [Computational chemistry](https://www.iqtc.ub.edu/tag/computational-chemistry/)
- [app](https://www.iqtc.ub.edu/tag/app/)
- [nanomaterials](https://www.iqtc.ub.edu/tag/nanomaterials/)
- [institute of theoretical and computational chemistry](https://www.iqtc.ub.edu/tag/institute-of-theoretical-and-computational-chemistry/)
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- [COVID](https://www.iqtc.ub.edu/tag/covid/)
- [sugar](https://www.iqtc.ub.edu/tag/sugar/)
- [coronavirus](https://www.iqtc.ub.edu/tag/coronavirus/)
- [women](https://www.iqtc.ub.edu/tag/women/)
- [gender equality](https://www.iqtc.ub.edu/tag/gender-equality/)
- [gender balance](https://www.iqtc.ub.edu/tag/gender-balance/)
- [IQTC Women](https://www.iqtc.ub.edu/tag/iqtc-women/)
- [graphene](https://www.iqtc.ub.edu/tag/graphene/)
- [publication](https://www.iqtc.ub.edu/tag/publication/)

## Departments

- [Biosystems, Drug Discovery and Soft Matter](https://www.iqtc.ub.edu/department/biosystems-drug-discovery-and-soft-matter/)
- [Nanomaterials for emergent technologies](https://www.iqtc.ub.edu/department/nanomaterials-for-emergent-technologies/)
- [Catalysis, energy and environment](https://www.iqtc.ub.edu/department/catalysis-energy-and-environment/)

## Titles

- [Full Professor](https://www.iqtc.ub.edu/title/full-professor/)
- [Associate Professor](https://www.iqtc.ub.edu/title/associate-professor/)
- [ICREA Research Professor](https://www.iqtc.ub.edu/title/icrea-research-professor/)
- [HPC System Administrator](https://www.iqtc.ub.edu/title/hpc-system-administrator/)
- [HPC System Administrator Manager](https://www.iqtc.ub.edu/title/hpc-system-administrator-manager/)
- [Lecturer](https://www.iqtc.ub.edu/title/assistant-professor-lector/)
- [Postdoctoral Researcher (Beatriu de Pinós-Juan de la Cierva)](https://www.iqtc.ub.edu/title/postdoctoral-researcher-beatriu-de-pinos-juan-de-la-cierva/)
- [Ramon y Cajal Researcher](https://www.iqtc.ub.edu/title/postdoctoral-researcher-ramon-y-cajal/)
- [Junior Leader Fundació la Caixa](https://www.iqtc.ub.edu/title/junior-leader-fundacio-la-caixa/)
- [Promoter](https://www.iqtc.ub.edu/title/promoter/)
- [Technical Researcher](https://www.iqtc.ub.edu/title/technical-researcher/)
- [Beatriz Galindo Researcher](https://www.iqtc.ub.edu/title/beatriz-galindo-researcher/)
- [Distinguished professor](https://www.iqtc.ub.edu/title/distinguished-professor/)

## Types

- [Academic and Research Staff](https://www.iqtc.ub.edu/staff_types/academic-and-research-staff/)
- [PAS staff](https://www.iqtc.ub.edu/staff_types/iqtc-staff/)
- [Senior Staff](https://www.iqtc.ub.edu/staff_types/senior-staff/)
- [Junior Staff](https://www.iqtc.ub.edu/staff_types/junior-staff/)

## Job Categories

- [R1](https://www.iqtc.ub.edu/job-category/r1/)
- [R2](https://www.iqtc.ub.edu/job-category/r2/)
- [R4](https://www.iqtc.ub.edu/job-category/r4/)
- [Technician](https://www.iqtc.ub.edu/job-category/technician/)