Browsing by Subject Química quàntica
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| Issue Date | Title | Author(s) |
|---|---|---|
| 16-Jan-2015 | A Study of Nanostructuring Effects on Model Heterogeneous Catalysts | Kozlov, Sergey |
| 2004 | Ab initio study of the charge order and Zener polaron formation in half-doped manganites | Graaf, Coen de; Sousa Romero, Carmen; Broer, Ria |
| 24-Oct-2003 | Ab initio study of the O(1D) + CH4(X1A1) → OH(X2Π) + CH3(X2A2'') reaction: ground and excited potential energy surfaces | Hernando, Jordi; Millán, Judith; Sayós Ortega, Ramón; González Pérez, Miguel |
| 2003 | Charge and Zener polaron order in Bi0.75Sr0.25MnO3 | Frontera Beccaria, Carlos; García Muñoz, José Luis; Aranda, Miguel A. G.; Hervieu, Maryvonne; Ritter, Clemens; Mañosa, Lluís; Garcia Capdevila, Xavier; Calleja Lázaro, Alberto |
| 13-Oct-2015 | Chromophore-Protein Coupling beyond Nonpolarizable Models: Understanding Absorption in Green Fluorescent Protein | Daday, Csaba; Curutchet Barat, Carles E.; Sinicropi, Adalgisa; Mennucci, Benedetta; Filippi, Claudia |
| 24-Jun-2004 | Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environments | Domínguez-Ariza, David; Hartnig, Christoph; Sousa Romero, Carmen; Illas i Riera, Francesc |
| 10-Sep-2014 | Computational Modeling of Molecular Magnetic Materials | Vela Llausí, Sergi |
| Jun-2015 | Computational study of the CH···S interaction in a dimer to assess its eventual hydrogen bond character | Fahle, Gian Pablo |
| 30-Jul-2018 | Determination of the protonation preferences of bilin pigments in cryptophyte antenna complexes | Corbella Morató, Marina; Toa, Zi. S. D.; Scholes, Gregory D.; Luque Garriga, F. Xavier; Curutchet Barat, Carles E. |
| 25-Apr-2014 | Diradicals acting through diamagnetic phenylene vinylene bridges: Raman spectroscopy as a probe to characterize spin delocalization | Rodríguez González, Sandra; Nieto-Ortega, Belén; González Cano, Rafael C.; Lloveras, Vega; Novoa Vide, Juan J.; Mota Valeri, Fernando; Vidal Gancedo, José; Rovira i Angulo, Concepció; Veciana, Jaume; Corro, Elena del; Taravillo, Mercedes; Baonza, Valentín G.; López Navarrete, Juan T.; Casado, Juan |
| 20-Jun-2013 | Dissecting the nature of exciton interactions in ethyne-linked tetraarylporphyrin arrays | Caprasecca, Stefano; Curutchet Barat, Carles E.; Mennucci, Benedetta |
| 15-Feb-2019 | Electronic energy transfer in biomacromolecules | Cupellini, Lorenzo; Corbella Morató, Marina; Mennucci, Benedetta; Curutchet Barat, Carles E. |
| 27-Oct-2016 | Electrostatic versus Resonance Interactions in Photoreceptor Proteins: The Case of Rhodopsin | Guareschi, Riccardo; Valsson, Omar; Curutchet Barat, Carles E.; Mennucci, Benedetta; Filippi, Claudia |
| 9-Jan-2008 | El escenario de la química cuántica (2007) | Paniagua, Juan Carlos |
| 27-Oct-2008 | El escenario de la química cuántica (2008) | Paniagua, Juan Carlos |
| 19-Dec-2013 | Estructura Electrónica de Sólidos Inorgánicos | Conejeros Espíndola, Sergio |
| 7-Mar-2014 | Estudi experimental i teòric de la dinàmica de les reaccions ió-molècula | Aguilar Fargas, Javier |
| 2004 | A first-principles analysis of the magnetism of CuII polynuclear coordination complexes: the case of [Cu4(bpy)4(aspartate)2(H2O)3](ClO4)4·2.5H2O | Deumal i Solé, Mercè; Ribas Ariño, Jordi; Robb, Michael A.; Ribas Gispert, Joan; Novoa Vide, Juan J. |
| 1994 | Ground and excited states of KNiF3: An ab initio cluster-model approach | Casanovas Salas, Jordi; Illas i Riera, Francesc |
| 2005 | Implementació de programari de pràctiques d'introducció a la química quàntica i d'introducció a la programació en live CDs utilitzables pels alumnes fora de les aules | Paniagua, Juan Carlos; Solé, Albert (Solé Sabaté); Mota Valeri, Fernando; Vilaseca i Font, Eudald; Colomer i Busquets, Miquel |