| 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 | 1867 | 2009 |
| 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 | 467 | 2010 |
| 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), 2008 | 271* | 2008 |
| 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 | 266 | 2017 |
| 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 | 145 | 2012 |
| 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), 2008 | 100 | 2008 |
| Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides A Mazheika, YG Wang, R Valero, F Viñes, F Illas, LM Ghiringhelli, ... Nature Communications 13 (1), 419, 2022 | 94 | 2022 |
| 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 | 84 | 2000 |
| 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, 657-666, 2011 | 81 | 2011 |
| 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), 2009 | 81 | 2009 |
| 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), 2011 | 78 | 2011 |
| Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia ZH Li, R Valero, DG Truhlar Theoretical Chemistry Accounts 118, 9-24, 2007 | 78 | 2007 |
| Adsorption and dissociation of molecular hydrogen on orthorhombic β-Mo2C and cubic δ-MoC (001) surfaces S Posada-Pérez, F Viñes, R Valero, JA Rodriguez, F Illas Surface Science 656, 24-32, 2017 | 65 | 2017 |
| Guanine: a combined study using vibrational spectroscopy and theoretical methods RP Lopes, MPM Marques, R Valero, J Tomkinson, LAEB de Carvalho Journal of Spectroscopy 27 (5-6), 273-292, 2012 | 65 | 2012 |
| 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 | 62 | 2011 |
| 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), 2010 | 61 | 2010 |
| A molecular view of cisplatin's mode of action: interplay with DNA bases and acquired resistance MPM Marques, D Gianolio, G Cibin, J Tomkinson, SF Parker, R Valero, ... Physical Chemistry Chemical Physics 17 (7), 5155-5171, 2015 | 58 | 2015 |
| Atomic radii of the elements M Mantina, R Valero, CJ Cramer, DG Truhlar CRC handbook of Chemistry and Physics 94, 2013 | 55 | 2013 |
| 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 | 52 | 2004 |
| 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 | 50 | 2008 |
Donald TruhlarUniversity of Minnesotaכתובת אימייל מאומתת בדומיין umn.edu