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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

NamePrincipal InvestigatorProject NameStarting year
Raul Santiago PieraMercè DeumalFirst principles evaluation of structure and properties of multifunctional materials.2018
Beste ÖzaydinCarles Curutchet and
Jordi Juárez
Multiscale modeling of light harvesting and photoinduced processes in biosystems.2019
David Almacellas SalillasJordi PoaterCooperativity in artificial DNA tetramers and hexamens2019
Oriol Esquivias Bautista de LisbonaCarme RoviraMechanistic studies of carbohydrate epimerases by means of QM/MM simulations.2019
Pablo Lozano ReisRamon Sayós and Francesc IllasConversion of CO2 into new energy vectors using heterogeneous catalytic processes.2019
Raúl Morales SalvadorFrancesc Viñes and Stefan T. BromleyOptimizing nanostructured ZnO materials for photocatalytic water splitting.2019
Daniel Gonzalo PalaoCarles CurutchetCharacterization of protein conformational ensembles from Förster resonance energy transfer simulations2019
Laia Navarro i MaestroJordi Cirera FernandezComputational design of green house gas detectors based on spin-crossover devices.2020
Joan Mariñoso GuiuStefan BromleyA multiscale approach to understanding the structure and infrared spectra of complex nanosilicates.2020
Francisco Alonso Gómez MudarraJesús Jover and Gabriel AullónHomogeneous catalysis with metals of the first transition series.2020
Manuel Antonio Cánovas MontesPablo Gamallo and Ramón SayósStudy of CO2 methanation on metal decorated zeolites. From AB INITIO/DFT to reactor models.2020
Aitor Valdivia EscribáSalomé Llabrés and Francisco Javier LuqueNiemann-Pick C1-Like protein dynamics and cholesterol transport mechanism; Influenza A hemagglutinin inhibition.2020
Irene Cuxart SánchezCarme RoviraSimulation of enzyme reactions in substrate-assisted glycosidases.2020
Álvaro Serrano MorrásXavier BarrilStructure-based drug discovery: novel approaches for hit-to-lead.2020
Beatriz Piniello CastilloCarme RoviraModeling of chemical reactions in carbohydrate-active enzymes: inverting glycosyltransferases.2020
Alessandro PepeCarme RoviraMolecular dynamics investigation of substrate recognition and catalysis in β-glucanases.2021
Daniel Vidal Ramón
Eduard Colomer Llombart
Eleonora RomeoFrancesc IllasComputational studies of electrocatalytic reactions of interest in the C, N and O cycles.2021
Genís Lleopart Motis
Jon Eunan Quinlinvan DominguezKonstantin Neyman and Albert BruixDevelopment and application of Grand Canonical Global Optimization Algorithms assisted by Atomistic Machine-Learning.2021
José Pablo Rivas FernándezCarme RoviraExploring QM/MM techniques to elucidate the mecanism of lyase-mediated polysaccharide transformations.2021
Ling MengFrancesc Viñes and Francesc IllasTheoretical studies on the use of MXenes for CO2 conversion and H2 evolution.2021
Lluc García GonzaloIbério Ribeiro Moreira
Mauricio RegaladoEliseo Ruiz and Albert Cortijos2D Materials: From New Ionic Systems to Room-Temperature Magnetoresistance Devices2020
Natàlia de Moya ValenzuelaJaime RubioDrug design in therapeutic targets against cancer.2021
Òscar Vidal Gironès
Pablo Castro LatorreKonstantin Neyman and Albert BruixExploring complexity of nanostructured catalysts with computational modelling methods.2021
Ramón Santiago Herrera RestrepoJosep PuigmartíANGIE (mAgnetically steerable wireless Nanodevices for the tarGeted delivery of therapeutIc agents in any vascular rEgion of the body.2021
Renato Dias da CunhaCarles CurutchetTheoretical study of the interplay between structure and spectroscopy in biosystems.2021
Ricardo FarrisKonstantin Neyman and Albert BruixDevelopment and application of novel approaches for the computational modeling of bimetallic nanoalloys.2021
Rubén Cabello Gallego
Patricia Blanco GabellaXavier Barril and Jordi JuárezDevelopment and application of computational methods for miniPROTAC rational design.2022
David Vázquez PargaFrancesc Viñes and Ángel MoralesComputational and machine learning study of key reactions catalyzed by transition metals.2022
Néstor Mauricio García-RomeralFrancesc Illas and Ángel MoralesComputational study of photocatalysis processes in TiO2/MXene heterostructures.2022
Katerina BarmpidiCarolina Estarellas and Javier LuqueExploiting the conformational flexibility of proteins in the search of novel strategies for the design of bioactive compounds.2022
Carles Troyano FerréJordi Bonet and Alexandra PlesuDirect capture of CO2.2022
Gemma Llauradó CapdevilaJosep Puigmartí LuisConfined synthesis of COFs and MOFs.2022
Kílian Jutglar LozanoJordi Ribas and Stefan T. BromleyDesign of electric field responsive low dimensional organic materials2022
Daniel Dolz GarciaÁngel Morales and Francesc ViñesComputational studies of MXene materials catalysts for CO2 methanation.2022
Andreu Avel·lí de Donato PérezStefan Bromley and Albert BruixDevelopment and application of novel approaches for the modelling of catalyst dynamics under reaction conditions.2022
Özge ErgünCarles CurutchetCharacterizing drug binding through Förster Resonance Energy Transfer.2022
Adriana Silvestre LloraEliseo Ruiz and Silvia GómezImproving the spin relaxation in SMM.2022
Miquel Allès CollÁngel Morales and Francesc ViñesCO2 Photoreduction on ZnO/MXenes Heterostructures in the Excited States2023
Diego Ontiveros CruzFrancesc Viñes and Carme SousaComputational Study of MXenes as Photocatalytic Materials2023
Adrià Calzada EscrigPablo Gamallo and Francesc ViñesComputational Studies of Technological Processes Using C-based Two-dimensional Materials2023
Alejandro Gracia GilPablo Gamallo and Ramón SayósComputational simulations of the CO2 catalytic hydrogenation in metallic surfaces and porous solids.2023
Fatemeh MamusiJordi Ribas and Mercè DeumalMaterials based on open shell molecules: understanding and predicting their structures and physical properties through computational modeling.2023
Ngo Anh TuanJosep Puigmartí LuisMagnetoelectric 3D printing technology – The revolution of actuable composites.2023
Nguyen Thi Phuong ThaoJosep Puigmartí LuisCrystal shaping.2023
Mert SağıroğlugilCarme RoviraComputer simulations of novel molecular mechanisms of glycosyltransferases.2023