DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ...
The Journal of chemical physics 152 (12), 2020
758 2020 Catalytic Role of Metal Oxides in Gold-Based Catalysts: A First Principles Study of CO Oxidation on ZP Liu, XQ Gong, J Kohanoff, C Sanchez, P Hu
Physical review letters 91 (26), 266102, 2003
499 2003 Beyond Ehrenfest: correlated non-adiabatic molecular dynamics AP Horsfield, DR Bowler, AJ Fisher, TN Todorov, CG Sánchez
Journal of Physics: Condensed Matter 16 (46), 8251, 2004
120 2004 The transfer of energy between electrons and ions in solids AP Horsfield, DR Bowler, H Ness, CG Sánchez, TN Todorov, AJ Fisher
Reports on Progress in Physics 69 (4), 1195, 2006
94 2006 Molecular conduction: Do time-dependent simulations tell you more than the Landauer approach? CG Sánchez, M Stamenova, S Sanvito, DR Bowler, AP Horsfield, ...
The Journal of chemical physics 124 (21), 2006
91 2006 Field-evaporation from first-principles CG Sánchez*, AY Lozovoi, A Alavi
Molecular Physics 102 (9-10), 1045-1055, 2004
89 2004 Quantum Dynamical Simulations as a Tool for Predicting Photoinjection Mechanisms in Dye-Sensitized TiO2 Solar Cells MB Oviedo, X Zarate, CFA Negre, E Schott, R Arratia-Pérez, CG Sánchez
The journal of physical chemistry letters 3 (18), 2548-2555, 2012
78 2012 Dynamical simulation of inelastic quantum transport EJ McEniry, DR Bowler, D Dundas, AP Horsfield, CG Sánchez, ...
Journal of Physics: Condensed Matter 19 (19), 196201, 2007
76 2007 Atomistic insights into chemical interface damping of surface plasmon excitations in silver nanoclusters OA Douglas-Gallardo, M Berdakin, CG Sánchez
The Journal of Physical Chemistry C 120 (42), 24389-24399, 2016
74 2016 Correlated electron–ion dynamics: the excitation of atomic motion by energetic electrons AP Horsfield, DR Bowler, AJ Fisher, TN Todorov, CG Sánchez
Journal of Physics: Condensed Matter 17 (30), 4793, 2005
70 2005 Photoelectrochemical hole injection revealed in polyoxotitanate nanocrystals functionalized with organic adsorbates CFA Negre, KJ Young, MB Oviedo, LJ Allen, CG Sánchez, ...
Journal of the American Chemical Society 136 (46), 16420-16429, 2014
69 2014 Quantum dynamics of light-induced charge injection in a model dye–nanoparticle complex CFA Negre, VC Fuertes, MB Oviedo, FY Oliva, CG Sánchez
The Journal of Physical Chemistry C 116 (28), 14748-14753, 2012
65 2012 Molecular reorientation of water adsorbed on charged Ag (1 1 1) surfaces CG Sánchez
Surface Science 527 (1-3), 1-11, 2003
62 2003 Plasmon-induced hot-carrier generation differences in gold and silver nanoclusters OA Douglas-Gallardo, M Berdakin, T Frauenheim, CG Sánchez
Nanoscale 11 (17), 8604-8615, 2019
56 2019 Optical properties of graphene nanoflakes: Shape matters C Mansilla Wettstein, FP Bonafé, MB Oviedo, CG Sánchez
The Journal of Chemical Physics 144 (22), 2016
54 2016 A real-time time-dependent density functional tight-binding implementation for semiclassical excited state electron–nuclear dynamics and pump–probe spectroscopy simulations FP Bonafé, B Aradi, B Hourahine, CR Medrano, FJ Hernández, ...
Journal of Chemical Theory and Computation 16 (7), 4454-4469, 2020
52 2020 Dynamical simulation of the optical response of photosynthetic pigments MB Oviedo, CFA Negre, CG Sánchez
Physical Chemistry Chemical Physics 12 (25), 6706-6711, 2010
52 2010 An embedded atom approach to underpotential deposition phenomena CG Sanchez, MG Del Popolo, EPM Leiva
Surface science 421 (1-2), 59-72, 1999
52 1999 Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework UN Morzan, FF Ramírez, MB Oviedo, CG Sánchez, DA Scherlis, ...
The Journal of chemical physics 140 (16), 2014
49 2014 A theoretical study of the optical properties of nanostructured TiO2 VC Fuertes, CFA Negre, MB Oviedo, FP Bonafé, FY Oliva, CG Sánchez
Journal of Physics: Condensed Matter 25 (11), 115304, 2013
48 2013 