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Postdocs and PhDs
PDI Postdoctoral
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 |