Rosendo Valero
Rosendo Valero
Research Associate and Adjuct Professor, University of Barcelona
Verified email at ub.edu
Title
Cited by
Cited by
Year
Consistent van der Waals radii for the whole main group
M Mantina, AC Chamberlin, R Valero, CJ Cramer, DG Truhlar
The Journal of Physical Chemistry A 113 (19), 5806-5812, 2009
10092009
On the performances of the M06 family of density functionals for electronic excitation energies
D Jacquemin, EA Perpete, I Ciofini, C Adamo, R Valero, Y Zhao, ...
Journal of chemical theory and computation 6 (7), 2071-2085, 2010
3672010
Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules
R Valero, R Costa, I de PR Moreira, DG Truhlar, F Illas
The Journal of chemical physics 128 (11), 114103, 2008
1962008
Verdict: time-dependent density functional theory “not guilty” of large errors for cyanines
D Jacquemin, Y Zhao, R Valero, C Adamo, I Ciofini, DG Truhlar
Journal of chemical theory and computation 8 (4), 1255-1259, 2012
1162012
An empirical, yet practical way to predict the band gap in solids by using density functional band structure calculations
Á Morales-García, R Valero, F Illas
The Journal of Physical Chemistry C 121 (34), 18862-18866, 2017
1092017
Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO (001)
R Valero, JRB Gomes, DG Truhlar, F Illas
The Journal of chemical physics 129 (12), 124710, 2008
812008
Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO (001)
R Valero, JRB Gomes, DG Truhlar, F Illas
The Journal of chemical physics 129 (12), 124710, 2008
812008
Theoretical investigation of the eight low-lying electronic states of the cis- and trans-nitric oxide dimers and its isomerization using multiconfigurational second …
R Sayós, R Valero, JM Anglada, M González
The Journal of Chemical Physics 112 (15), 6608-6624, 2000
802000
Validation study of the ability of density functionals to predict the planar-to-three-dimensional structural transition in anionic gold clusters
M Mantina, R Valero, DG Truhlar
The Journal of chemical physics 131 (6), 064706, 2009
742009
Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia
ZH Li, R Valero, DG Truhlar
Theoretical Chemistry Accounts 118 (1), 9-24, 2007
722007
How accurate are electronic structure methods for actinoid chemistry?
BB Averkiev, M Mantina, R Valero, I Infante, A Kovacs, DG Truhlar, ...
Theoretical Chemistry Accounts 129 (3), 657-666, 2011
682011
Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density …
K Yang, R Peverati, DG Truhlar, R Valero
The Journal of chemical physics 135 (4), 044118, 2011
672011
Density functional study of CO and NO adsorption on Ni-doped MgO (100)
R Valero, JRB Gomes, DG Truhlar, F Illas
The Journal of chemical physics 132 (10), 104701, 2010
582010
New results for the OH (ν= 0, j= 0)+ CO (ν= 0, j= 0)→ H+ CO 2 reaction: Five-and full-dimensional quantum dynamical study on several potential energy surfaces
R Valero, DA McCormack, GJ Kroes
The Journal of chemical physics 120 (9), 4263-4272, 2004
522004
I.; Truhlar, DG; Illas, F
R Valero, R Costa, M de PR
J. Chem. Phys 128, 114103, 2008
512008
Magnetic coupling in transition-metal binuclear complexes by spin-flip time-dependent density functional theory
R Valero, F Illas, DG Truhlar
Journal of chemical theory and computation 7 (11), 3523-3531, 2011
482011
Adiabatic states derived from a spin-coupled diabatic transformation: Semiclassical trajectory study of photodissociation of hbr and the construction of potential curves for libr+
R Valero, DG Truhlar, AW Jasper
The Journal of Physical Chemistry A 112 (25), 5756-5769, 2008
462008
Atomic radii of the elements
M Mantina, R Valero, CJ Cramer, DG Truhlar
CRC handbook of Chemistry and Physics 94, 2013
432013
Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane
R Valero, L Song, J Gao, DG Truhlar
Journal of chemical theory and computation 5 (1), 1-22, 2009
432009
Classical trajectory study of the HOCO system using a new interpolated ab initio potential energy surface
R Valero, MC van Hemert, GJ Kroes
Chemical physics letters 393 (1-3), 236-244, 2004
422004
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Articles 1–20