| DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafe, A Buccheri, C Camacho, ... The Journal of chemical physics 152 (12), 2020 | 827 | 2020 |
| Catalytic Role of Metal Oxides in Gold-Based Catalysts: A First Principles Study <?format ?>of CO Oxidation on Supported Au ZP Liu, XQ Gong, J Kohanoff, C Sanchez, P Hu Physical review letters 91 (26), 266102, 2003 | 517 | 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 | 142 | 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 | 95 | 2006 |
| Field-evaporation from first-principles CG Sánchez*, AY Lozovoi, A Alavi Molecular Physics 102 (9-10), 1045-1055, 2004 | 91 | 2004 |
| 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 | 90 | 2006 |
| 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 | 79 | 2012 |
| 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 | 76 | 2016 |
| 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 |
| 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 | 67 | 2012 |
| Molecular reorientation of water adsorbed on charged Ag (1 1 1) surfaces CG Sánchez Surface Science 527 (1-3), 1-11, 2003 | 64 | 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 | 58 | 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 | 57 | 2016 |
| Dynamical simulation of the optical response of photosynthetic pigments MB Oviedo, CFA Negre, CG Sánchez Physical Chemistry Chemical Physics 12 (25), 6706-6711, 2010 | 55 | 2010 |
| 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 | 53 | 2020 |
| An embedded atom approach to underpotential deposition phenomena CG Sanchez, MG Del Popolo, EPM Leiva Surface science 421 (1-2), 59-72, 1999 | 53 | 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 |
| Transition Dipole Moments of the Qy Band in Photosynthetic Pigments MB Oviedo, CG Sánchez The Journal of Physical Chemistry A 115 (44), 12280-12285, 2011 | 49 | 2011 |
