Postdocs and PhDs
PDI Postdoctoral
Blanco, Pablo M.
Postdoctoral Researcher
Pablo obtained his PhD. in 2020 working with the Biophysical Chemistry of Macromolecules and Colloids (BioPhysChem) of the IQTCUB. Since then, he has done 2 years of research in Charles University of Prague (Czech Republic) funded by a Margarita Salas grant in collaboration with the University of Barcelona and IQTCUB. Recently, he has been awarded a Marie Skłodowska Curie postdoctoral fellowship which will allow him to continue his research in Norwegian University of Science and Technology (Norway). His research is focused in modelling pH-sensitive systems, specially peptides, proteins and polyelectrolytes which he studies combining Molecular Dynamics and Monte Carlo simulations.
Finished thesis: 2020 Current group: Francesc Mas
Garcia-Cirera, Beltzane
Postdoctoral Researcher
Beltzane Garcia-Cirera obtained a bachelor’s in chemistry in 2010 at the University of Barcelona (UB), followed by a M.Sc. in Advanced Inorganic Chemistry (2011) and finally a PhD (2016), under the supervision of Dr Montserrat Corbella in the Bioinorganic Models group. The PhD dealt with the study of the magnetic and catalytic properties of polynuclear manganese complexes, mimetics of the active centre of Mn-catalases as a new antioxidants against reactive oxygen species (ROS). The PhD training included an internship (2014) at École Normale Supérieure (ENS) in Lyon (France), under the direction of Dr. Belen Albela. There, she entered into the world of Materials Science synthesising functionalized mesoporous silica with the aim to introduce manganese compounds into the support for more efficient antioxidants, non-toxics and actives in aqueous media. Apart from research, during all the PhD period, she combined research with teaching as a graduate teaching assistant. After the PhD, she returned as a Post-Doc to the ENS to expand the previous studies. At that time, synthesising functionalised silica nanoparticles with the aim to reduce the size of the hybrid-material supports. In mid-2017 she returned to the UB to work as a specialized laboratory technician and teaching assistant. In 2019 she moved to the Institute of Materials Science of Barcelona (ICMAB) as a project manager at FunNanoSurf group led by Prof Núria Aliaga and Dr. Arántzazu González. In 2021 she returned to the UB to work in the Reaction Mechanisms group of Prof Manel Martínez and Prof.. Montserrat Ferrer; working in the preparation of Azo-type ligands to be included in mixed valence compounds. In autumn 2022, she joined the ChemInFlow group of Prof. Josep Puigmartí as a Post-Doc Project & Lab manager, working on the “Magnetoelectric 3D printing technology – the revolution of actuatable composites (EVA)” project.
Finished thesis: 2016 Current group: Josep Puigmartí
Mattera, Michele
Postdoctoral Researcher
From October 2020, he joined, as postdoctoral researcher, the ChemInFlow group leaded by Prof. Josep Puigmarti-Luis at University of Barcelona. He obtained in 2017 his PhD degree in Nanoscience and Molecular Nanotechnology, from the University of Valencia, where he worked in Prof. Eugenio Coronado ‘s group (Material Science Institute, ICMol), under the supervision of Dr. Alicia Forment Aliaga and Dr. Sergio Tatay, working in the field of molecular spintronics, with a thesis entitled “Molecular Nanostructures on Ferromagnetic Metals for Spintronics”. Then he moved to the Parisian Institute of Molecular Chemistry (IPCM, Sorbonne University, Paris), where he joined as postdoctoral researcher, first the E-POM Team leaded by Prof. Anna Proust and after moved to the Polymer’s Group leaded by Dr. Laurent Bouteiller, in the same institute, respectively in 2018 and 2019.
His research background is in the field of material chemistry, at the interface with the surface science, leading the development and study of materials of interest in the field of molecular spintronics, later he studied the controlled deposition of hybrid complexes formed by polyoxometalates and functionalized phthalocyanines, or luminescent complexes of functionalized perylenes with phthalocyanines. At the moment he will expand his research experience to the covalent organic framework in the microfluidic domains, and is working in the “Magnetoelectric 3D printing technology – the revolution of actuatable composites (EVA)” project.
Finished thesis: 2017 Current group: Josep Puigmartí
Calvelo Souto, Martín
Postdoctoral Researcher
Martin Calvelo has been a postdoctoral researcher in the group of Carme Rovira at the University of Barcelona since June 2021. He completed his bachelor’s degree in Chemistry in 2014, followed by a Master’s degree in Theoretical Chemistry and Computational Modeling (2014-2016) at the University of Santiago de Compostela. Subsequently, he obtained his PhD from the same university under the supervision of Prof. Juan Granja and Dr. Rebeca García-Fandiño, where he investigated novel antimicrobial peptides using MD and QM calculations. Currently, his research is focused on molecular modeling of enzymatic reactions involving carbohydrates using QM/MM molecular dynamics and enhanced sampling methods and is working in the project “Activity-Based Profiling of Glycoprocessing Enzymes for Human Health and a Sustainable Society”.
Finished thesis: 2021 Current group: Carme Rovira
Saletra, Wojciech
Postdoctoral Researcher
I´ve obtained MSc in Chemistry from Warsaw University in 2007 and then moved to ICMAB (CSIC) to work on Chiral Self Assembly Monolayers. After defending my PhD I stayed in ICMAB working on new polymorph under negative pressure, and then moved to the UK, working on 3D metal printers as a Project Manager in Knowledge Transfer Partnership between Renishaw and Coventry University. Joined UB in 2021 and currently I am working on functional materials – Pillarenes, Heptazines among others.
Finished thesis: 2013 Current group: Eliseo Ruiz
Liao, Qinghua
Postdoctoral Researcher
Qinghua Liao is a MSCA fellow at the University of Barcelona starting from May 2022. He obtained his PhD degree (2016) in Computational Chemistry from Heinrich Heine University Düsseldorf under the supervision of Prof. Dr Birgit Strodel (2011-2016). Thereafter, he did three and a half years of postdoctoral studies in Prof. Dr Lynn Kamerlin’s group at Uppsala University (2016-2019). Then he joined Prof. Carme Rovira’s group at University of Barcelona in July 2020. His research is focusing on computational biochemistry, utilizing computational tools to study biological events in biomolecular systems for a better understanding of the functions. At UB, he is working on the modelling of glycogen biosynthesis using classical MD and QMMM simulations.
Finished thesis: 2021 Current group: Carme Rovira
Corbella, Marina
Postdoctoral Researcher
I obtained my PhD (2018) in Computational Chemistry from the University of Barcelona (Faculty of Pharmacy) under the supervision of Prof. Carles Curutchet (2014-2018) for the study of the impact of the environment in charge and energy transfer processes in biological systems. I held a one year assistant professor position at the same faculty and then moved to the group of Prof. Lynn Kamerlin at Uppsala University as postdoc and then as a MSCA fellow (2019-2022) where my research was focused on the study of loop dynamics and allostery in enzyme catalysis. I recently joined Prof. Carme Rovira’s group at the University of Barcelona (February 2023) where I work on the study of molecular mechanisms in carbohydrate-active enzymes involved in disease using QM/MM MD metadynamics, with the aim to design new competitive inhibitors, in the project “Unveiling molecular mechanisms in carbohydrate-active enzymes involved in disease by computer simulations.”
Finished thesis: 2018 Current group: Carme Rovira
PDI predoctoral
| Name | Principal Investigator | Project Name | Starting year |
|---|---|---|---|
| Raul Santiago Piera | Mercè Deumal | First principles evaluation of structure and properties of multifunctional materials. | 2018 |
| Beste Özaydin | Carles Curutchet and Jordi Juárez | Multiscale modeling of light harvesting and photoinduced processes in biosystems. | 2019 |
| David Almacellas Salillas | Jordi Poater | Cooperativity in artificial DNA tetramers and hexamens | 2019 |
| Oriol Esquivias Bautista de Lisbona | Carme Rovira | Mechanistic studies of carbohydrate epimerases by means of QM/MM simulations. | 2019 |
| Pablo Lozano Reis | Ramon Sayós and Francesc Illas | Conversion of CO2 into new energy vectors using heterogeneous catalytic processes. | 2019 |
| Raúl Morales Salvador | Francesc Viñes and Stefan T. Bromley | Optimizing nanostructured ZnO materials for photocatalytic water splitting. | 2019 |
| Daniel Gonzalo Palao | Carles Curutchet | Characterization of protein conformational ensembles from Förster resonance energy transfer simulations | 2019 |
| Laia Navarro i Maestro | Jordi Cirera Fernandez | Computational design of green house gas detectors based on spin-crossover devices. | 2020 |
| Joan Mariñoso Guiu | Stefan Bromley | A multiscale approach to understanding the structure and infrared spectra of complex nanosilicates. | 2020 |
| Francisco Alonso Gómez Mudarra | Jesús Jover and Gabriel Aullón | Homogeneous catalysis with metals of the first transition series. | 2020 |
| Manuel Antonio Cánovas Montes | Pablo Gamallo and Ramón Sayós | Study of CO2 methanation on metal decorated zeolites. From AB INITIO/DFT to reactor models. | 2020 |
| Aitor Valdivia Escribá | Salomé Llabrés and Francisco Javier Luque | Niemann-Pick C1-Like protein dynamics and cholesterol transport mechanism; Influenza A hemagglutinin inhibition. | 2020 |
| Irene Cuxart Sánchez | Carme Rovira | Simulation of enzyme reactions in substrate-assisted glycosidases. | 2020 |
| Álvaro Serrano Morrás | Xavier Barril | Structure-based drug discovery: novel approaches for hit-to-lead. | 2020 |
| Beatriz Piniello Castillo | Carme Rovira | Modeling of chemical reactions in carbohydrate-active enzymes: inverting glycosyltransferases. | 2020 |
| Alessandro Pepe | Carme Rovira | Molecular dynamics investigation of substrate recognition and catalysis in β-glucanases. | 2021 |
| Daniel Vidal Ramón | |||
| Eduard Colomer Llombart | |||
| Eleonora Romeo | Francesc Illas | Computational studies of electrocatalytic reactions of interest in the C, N and O cycles. | 2021 |
| Genís Lleopart Motis | |||
| Jon Eunan Quinlinvan Dominguez | Konstantin Neyman and Albert Bruix | Development and application of Grand Canonical Global Optimization Algorithms assisted by Atomistic Machine-Learning. | 2021 |
| José Pablo Rivas Fernández | Carme Rovira | Exploring QM/MM techniques to elucidate the mecanism of lyase-mediated polysaccharide transformations. | 2021 |
| Ling Meng | Francesc Viñes and Francesc Illas | Theoretical studies on the use of MXenes for CO2 conversion and H2 evolution. | 2021 |
| Lluc García Gonzalo | Ibério Ribeiro Moreira | ||
| Mauricio Regalado | Eliseo Ruiz and Albert Cortijos | 2D Materials: From New Ionic Systems to Room-Temperature Magnetoresistance Devices | 2020 |
| Natàlia de Moya Valenzuela | Jaime Rubio | Drug design in therapeutic targets against cancer. | 2021 |
| Òscar Vidal Gironès | |||
| Pablo Castro Latorre | Konstantin Neyman and Albert Bruix | Exploring complexity of nanostructured catalysts with computational modelling methods. | 2021 |
| Ramón Santiago Herrera Restrepo | Josep Puigmartí | ANGIE (mAgnetically steerable wireless Nanodevices for the tarGeted delivery of therapeutIc agents in any vascular rEgion of the body. | 2021 |
| Renato Dias da Cunha | Carles Curutchet | Theoretical study of the interplay between structure and spectroscopy in biosystems. | 2021 |
| Ricardo Farris | Konstantin Neyman and Albert Bruix | Development and application of novel approaches for the computational modeling of bimetallic nanoalloys. | 2021 |
| Rubén Cabello Gallego | |||
| Patricia Blanco Gabella | Xavier Barril and Jordi Juárez | Development and application of computational methods for miniPROTAC rational design. | 2022 |
| David Vázquez Parga | Francesc Viñes and Ángel Morales | Computational and machine learning study of key reactions catalyzed by transition metals. | 2022 |
| Néstor Mauricio García-Romeral | Francesc Illas and Ángel Morales | Computational study of photocatalysis processes in TiO2/MXene heterostructures. | 2022 |
| Katerina Barmpidi | Carolina Estarellas and Javier Luque | Exploiting the conformational flexibility of proteins in the search of novel strategies for the design of bioactive compounds. | 2022 |
| Carles Troyano Ferré | Jordi Bonet and Alexandra Plesu | Direct capture of CO2. | 2022 |
| Gemma Llauradó Capdevila | Josep Puigmartí Luis | Confined synthesis of COFs and MOFs. | 2022 |
| Kílian Jutglar Lozano | Jordi Ribas and Stefan T. Bromley | Design of electric field responsive low dimensional organic materials | 2022 |
| Daniel Dolz Garcia | Ángel Morales and Francesc Viñes | Computational studies of MXene materials catalysts for CO2 methanation. | 2022 |
| Andreu Avel·lí de Donato Pérez | Stefan Bromley and Albert Bruix | Development and application of novel approaches for the modelling of catalyst dynamics under reaction conditions. | 2022 |
| Özge Ergün | Carles Curutchet | Characterizing drug binding through Förster Resonance Energy Transfer. | 2022 |
| Adriana Silvestre Llora | Eliseo Ruiz and Silvia Gómez | Improving the spin relaxation in SMM. | 2022 |
| Miquel Allès Coll | Ángel Morales and Francesc Viñes | CO2 Photoreduction on ZnO/MXenes Heterostructures in the Excited States | 2023 |
| Diego Ontiveros Cruz | Francesc Viñes and Carme Sousa | Computational Study of MXenes as Photocatalytic Materials | 2023 |
| Adrià Calzada Escrig | Pablo Gamallo and Francesc Viñes | Computational Studies of Technological Processes Using C-based Two-dimensional Materials | 2023 |
| Alejandro Gracia Gil | Pablo Gamallo and Ramón Sayós | Computational simulations of the CO2 catalytic hydrogenation in metallic surfaces and porous solids. | 2023 |
| Fatemeh Mamusi | Jordi Ribas and Mercè Deumal | Materials based on open shell molecules: understanding and predicting their structures and physical properties through computational modeling. | 2023 |
| Ngo Anh Tuan | Josep Puigmartí Luis | Magnetoelectric 3D printing technology – The revolution of actuable composites. | 2023 |
| Nguyen Thi Phuong Thao | Josep Puigmartí Luis | Crystal shaping. | 2023 |
| Mert Sağıroğlugil | Carme Rovira | Computer simulations of novel molecular mechanisms of glycosyltransferases. | 2023 |