Student theses
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Computational studies on the interaction of aminoacids and peptides with TiO2 surfaces: Adsorption and reactivity.
Author: Pantaleone, S., 14 Nov 2019Supervisor: Sodupe Roure, M. (Director) & Rimola Gibert, A. (Director)
Student thesis: Doctoral thesis
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Computational studies and developments for chemical glycobiology. (en curs)
Author: Fernandez Luengo Flores, X., 2024Supervisor: Marechal , J. (Director) & Masgrau Fontanet, L. (Co-director)
Student thesis: Doctoral thesis
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Estudio Mecanístico de Reacciones de Aminación y de Hidroaminación
Author: Gomez-Orellana Seguin, P., 13 May 2019Supervisor: Lledos Falco, A. (Director) & Ujaque Perez, G. (Director)
Student thesis: Doctoral thesis
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Catálisis Molecular a la Supra-Bio-Catálisis, un enfoque computacional
Author: Zapirain Gysling, I., 2023Supervisor: Marechal , J. (Director)
Student thesis: Doctoral thesis
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Scope of Computational Organometallic Chemsitry: Structure, Reactivity and Properties
Author: Ortuño Maqueda, M. A., 29 Nov 2014Supervisor: Lledos Falco, A. (Director) & Ujaque Perez, G. (Director)
Student thesis: Doctoral thesis
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Development of an extended visual code for the analysis of nanobiochemical objects
Author: Blanco Fuentes, S., Jun 2019Supervisor: Marechal , J. (Director)
Student thesis: Final degree project (TFG)
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Development of metal compatible docking approaches in the GaudiMM computational platform
Author: Davó Miralles, F., Jun 2020Supervisor: Marechal , J. (Director)
Student thesis: Final degree project (TFG)
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A Computational Approach to Coordination Chemistry: Structure, Reactivity and NMR Studies
Author: Moncho Escrivà, S., 16 Jul 2010Supervisor: Ujaque Perez, G. (Director)
Student thesis: Doctoral thesis
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DEVELOPMENT AND VALIDATION OF AN ANALYTICAL METHOD FOR THE DETERMINATION OF 3-CHLOROPROPIONIC ACID IN API
Author: Gutiérrez Pizarro, A., 30 Jul 2018Supervisor: Valls, M. (External person) (Director) & Ujaque Perez, G. (Director)
Student thesis: Dissertation (TFM)
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Estudi teòric de les lipoxigenases 5 i 15 de mamífer
Author: Albert Pérez-Riba , 2012Supervisor: Masgrau Fontanet, L. (Director) & Gonzalez Lafont, M. D. A. (Director)
Student thesis: Final degree project (TFG)
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Caracterització computacional d'activitats terapèutiques de plantes medicinals mediterrànies.
Author: Cuenca Piedra, P., Jun 2022Supervisor: Marechal , J. (Director)
Student thesis: Final degree project (TFG)
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Estrategias computacionales para el diseño de metaloenzimas artificiales
Author: Tiessler Sala, L., 2023Supervisor: Marechal , J. (Director)
Student thesis: Doctoral thesis
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Theoretical study of the mechanism of hydration of unsaturated bonds catalysed by [Au(NHC)]
Author: Muñoz Lopez, S., 19 Jun 2017Supervisor: Ujaque Perez, G. (Director)
Student thesis: Dissertation (TFM)
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Computational study and design of Metallopeptides: from Neurodegenerative Disorders to Antibacterial Fight
Author: Roldan Martin, L., 2023Supervisor: Marechal , J. (Director)
Student thesis: Doctoral thesis
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SURFACE CHEMISTRY OF MOLECULES OF ASTROPHYSICAL INTEREST: THEORY AND SIMULATIONS
Author: Enrique Romero, J., 18 Oct 2021Supervisor: Maria Cecilia, C. (External person) (Director) & Rimola Gibert, A. (Director)
Student thesis: Doctoral thesis
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Estudio de las interacciones de metalo-fármacos con sus dianas proteicas
Author: Sciortino , G., 5 Dec 2019Supervisor: Marechal , J. (Co-director)
Student thesis: Doctoral thesis
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Theoretical Study of surface properties of Crystalline and Amorphous Silica Polymorphs
Author: Musso, F., 26 Sept 2011Supervisor: Sodupe Roure, M. (Director) & Piero, U. (External person) (Director)
Student thesis: Doctoral thesis
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AulePredictor: Application of DeepLearning for Protein-Metal BindingSite Prediction
Author: Fernandez Diaz, R., Jul 2022Supervisor: Marechal , J. D. P. (Director)
Student thesis: Dissertation (TFM)
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IN SILICOMODELLING OF THE CATALYTIC MECHANISM OF AN ARTIFICIALMETALLOENZYME
Author: Alonso Cotchico, L., 2014Supervisor: Marechal , J. (Director)
Student thesis: Dissertation (TFM)
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Aromatic Diels-Alder reaction catalyzed by a Pd6L4 metallocage
Author: Ceapa, I., Jul 2019Supervisor: Gantulga , N. (Director) & Ujaque Perez, G. (Director)
Student thesis: Final degree project (TFG)
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Estudios Teóricos y Computacionales para la Síntesis Enzimática del enlace Glicosídico
Author: Mendoza Muñoz, M. F., 2013Supervisor: Masgrau Fontanet, L. (Director)
Student thesis: Dissertation (TFM)
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Drug residence time approximation via smoothed potential molecular dynamics
Author: Tena Legido, M., Jun 2018Supervisor: Marechal , J. (Director)
Student thesis: Final degree project (TFG)
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Molecular dymanic simulations of metal binding: different field approaches
Author: Bort Soldevila, N. J., Feb 2019Supervisor: Marechal , J. (Director)
Student thesis: Final degree project (TFG)
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COMPUTATIONAL INSIGHTS ON EVOLUTIONARY PROCESS OF THE HSP40SUPERFAMILY
Author: Velasco Carneros, L., 2017Supervisor: Marechal , J. (Director)
Student thesis: Dissertation (TFM)
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Molecular Modeling of Encapsulation and Catalysis in Supramolecular Metallocages
Author: Gantulga , N., 1 Dec 2021Supervisor: Marechal , J. D. P. (Director) & Ujaque Perez, G. (Director)
Student thesis: Doctoral thesis