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Álvaro Valdés de Luxán
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Oxidation and photo-oxidation of water on TiO2 surface
A Valdes, ZW Qu, GJ Kroes, J Rossmeisl, JK Nřrskov
The Journal of Physical Chemistry C 112, 9872, 2008
6572008
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
2472012
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
1252009
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
792010
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
472004
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
442005
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
422010
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
422006
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
412004
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
392009
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
392007
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
342007
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
332015
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
332003
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
322012
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
302012
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
272013
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
272011
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
252012
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
232018
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