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| Issue Date | Title | Author(s) |
| 5-Apr-2016 | A contribution to a theory of mechanochemical pathways by means of Newton trajectories | Quapp, Wolfgang; Bofill i Villà, Josep M. |
| 19-Mar-2014 | A DF-vdW study of the CH4 adsorption on different Ni surfaces | González, Silvia; Viñes Solana, Francesc; García, Juan Fernando; Erazo, Yody; Illas i Riera, Francesc |
| 16-Jan-2015 | A Study of Nanostructuring Effects on Model Heterogeneous Catalysts | Kozlov, Sergey |
| 12-Oct-2000 | A theoretical approach to the O(1D) + H2O (X1A1) reaction: ab initio potential energy surface and quasiclassical trajectory dynamics study | Sayós Ortega, Ramón; Oliva, Carolina; González Pérez, Miguel |
| 4-Oct-2001 | Ab initio 1A' ground potential energy surface and transition state theory kinetics study of the O(1D) + N2O → 2NO, N2 +O2(a1Δg) reactions | González Pérez, Miguel; Valero Montero, Rosendo; Anglada Rull, Josep Maria; Sayós Ortega, Ramón |
| 2000 | Ab initio and quasiclassical trajectory study of the N(2D) + NO(X2Π) → O(1D) + N2(X1Σg+) reaction on the lowest 1 A' potential energy surface | González Pérez, Miguel; Valero Montero, Rosendo; Sayós Ortega, Ramón |
| 5-Nov-2001 | Ab initio CASPT2//CASSCF study of the O(1D) + H2O(X1A1) reaction | Sayós Ortega, Ramón; Oliva, Carolina; González Pérez, Miguel |
| 1-Nov-1999 | Ab initio ground potential energy surface and quasiclassical trajectory study of the O(1D)+CH4(X1A1)→OH(X 2Π)+CH3(X 2A ″2) reaction dynamics | González Pérez, Miguel; Hernando, Jordi; Baños, Irene; Sayós Ortega, Ramón |
| 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 |
| 28-Jul-2016 | Adsorption of hydrogen molecules on carbon nanotubes using quantum chemistry and molecular dynamics | Faginas-Lago, Noelia; Yeni, D.; Huarte Larrañaga, Fermín; Wang, Y.; Alcamí, M.; Martin, F. |
| 1998 | An analytical representation of the ground potential energy surface (2A') of the H + Cl2 → HCl + Cl and Cl + HCl → HCl + Cl reactions, based on ab initio calculations | González Pérez, Miguel; Hijazo, J.; Novoa Vide, Juan J.; Sayós Ortega, Ramón |
| 15-Nov-1986 | Bases mínimas adaptadas al entorno molecular | Mota Valeri, Fernando |
| 18-Sep-2019 | Calculus of variations as a basic tool for modeling of reaction paths and localization of stationary points on potential energy surfaces | Bofill i Villà, Josep M.; Quapp, Wolfgang |
| 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 |
| 28-Jan-2012 | Classical dynamics study of atomic oxygen over graphite (0001) with new interpolated and analytical potential energy surfaces | Morón Tejero, Víctor; Martin-Gondre, Ludovic; Crespos, Cédric; Larregaray, Pascal; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón |
| 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 |
| 23-Sep-2022 | Computational modelling of magnetic and conductive properties of multifunctional molecular materials | Roncero Barrero, Cristina |
