Oxidation and photo-oxidation of water on TiO2 surface A Valdes, ZW Qu, GJ Kroes, J Rossmeisl, JK Nørskov The Journal of Physical Chemistry C 112, 9872, 2008 | 664 | 2008 |
Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory A Valdes, J Brillet, M Grätzel, H Gudmundsdottir, HA Hansen, H Jonsson, ... Physical Chemistry Chemical Physics 14 (1), 49-70, 2012 | 247 | 2012 |
First principles study of the photo-oxidation of water on tungsten trioxide (WO3) A Valdes, GJ Kroes The Journal of chemical physics 130 (11), 2009 | 125 | 2009 |
Cluster Study of the Photo-Oxidation of Water on Rutile Titanium Dioxide (TiO2) Á Valdés, GJ Kroes The Journal of Physical Chemistry C 114 (3), 1701-1708, 2010 | 80 | 2010 |
HeBr2 complex: ground-state potential and vibrational dynamics from ab initio calculations Á Valdés*, R Prosmiti, P Villarreal, G Delgado-Barrio Molecular Physics 102 (21-22), 2277-2283, 2004 | 48 | 2004 |
Ab initio calculations, potential representation and vibrational dynamics of He2Br2 van der Waals complex Á Valdés, R Prosmiti, P Villarreal, G Delgado-Barrio The Journal of chemical physics 122, 044305, 2005 | 45 | 2005 |
A theoretical study of He2ICl van der Waals cluster Á Valdés, R Prosmiti, P Villarreal, G Delgado-Barrio The Journal of chemical physics 125, 014313, 2006 | 43 | 2006 |
Towards an understanding of the vibrational mode specificity for dissociative chemisorption of CH 4 on Ni (111): a 15 dimensional study KG Prasanna, RA Olsen, Á Valdés, GJ Kroes Physical Chemistry Chemical Physics 12 (27), 7654-7661, 2010 | 42 | 2010 |
Three-dimensional ab initio potential and ground state dynamics of the HeI2 complex R Prosmiti, Á Valdés, P Villarreal, G Delgado-Barrio The Journal of Physical Chemistry A 108 (28), 6065-6071, 2004 | 42 | 2004 |
Ab initio potential energy surface and spectrum of the B (3Π) state of the HeI2 complex Á Valdés, R Prosmiti, P Villarreal, G Delgado Barrio, HJ Werner The Journal of Chemical Physics 126, 204301, 2007 | 40 | 2007 |
Intermolecular Ab Initio Potential and Spectroscopy of the Ground State of HeI2 Complex Revisited L Garcia-Gutierrez, L Delgado-Tellez, A Valdes, R Prosmiti, P Villarreal, ... The Journal of Physical Chemistry A 113 (19), 5754-5762, 2009 | 39 | 2009 |
Ab initio vibrational predissociation dynamics of He-I2 (B) complex Á Valdés, R Prosmiti, P Villarreal, G Delgado Barrio, D Lemoine, B Lepetit The Journal of Chemical Physics 126, 244314, 2007 | 35 | 2007 |
Quantum dynamics of carbon dioxide encapsulated in the cages of the sI clathrate hydrate: Structural guest distributions and cage occupation A Valdes, DJ Arismendi-Arrieta, R Prosmiti The Journal of Physical Chemistry C 119 (8), 3945-3956, 2015 | 34 | 2015 |
CCSD (T) potential energy surface and bound rovibrational level calculations for the Ar–ICl (X) complex Á Valdés, R Prosmiti, P Villarreal, G Delgado-Barrio Chemical physics letters 375 (3-4), 328-336, 2003 | 34 | 2003 |
Quantum-dynamics study of the cluster: Full dimensional benchmark results on its vibrational states Á Valdés, R Prosmiti, G Delgado-Barrio The Journal of Chemical Physics 136 (10), 104302, 2012 | 32 | 2012 |
Vibrational dynamics of the H5+ and its isotopologues from multiconfiguration time-dependent Hartree calculations Á Valdés, R Prosmiti, G Delgado Barrio The Journal of Chemical Physics 137, 214308, 2012 | 30 | 2012 |
Theoretical Investigation of the Infrared Spectra of the H5+ and D5+ Cations A Valdes de Luxan, R Prosmiti The Journal of Physical Chemistry A, 2013 | 27 | 2013 |
Infrared spectrum of H 5+ and D 5+: The simplest shared-proton model C Sanz-Sanz, O Roncero, A Valdés, R Prosmiti, G Delgado-Barrio, ... Physical Review A 84 (6), 060502, 2011 | 27 | 2011 |
Theoretical Investigation of Two H2 Molecules inside the Cages of the Structure H Clathrate Hydrate A Valdes de Luxan, GJ Kroes The Journal of Physical Chemistry C 116, 21664-21672, 2012 | 25 | 2012 |
A Systematic Protocol for Benchmarking Guest–Host Interactions by First‐Principles Computations: Capturing CO2 in Clathrate Hydrates DJ Arismendi‐Arrieta, Á Valdés, R Prosmiti Chemistry–A European Journal 24 (37), 9353-9363, 2018 | 24 | 2018 |