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Postdocs and PhDs

PDI Postdoctoral

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