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 | 1009 | 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 | 367 | 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), 114103, 2008 | 196 | 2008 |

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 | 116 | 2012 |

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 | 109 | 2017 |

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 | 81 | 2008 |

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 | 81 | 2008 |

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 | 80 | 2000 |

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 | 74 | 2009 |

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 | 72 | 2007 |

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 | 68 | 2011 |

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 | 67 | 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), 104701, 2010 | 58 | 2010 |

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 |

I.; Truhlar, DG; Illas, F R Valero, R Costa, M de PR J. Chem. Phys 128, 114103, 2008 | 51 | 2008 |

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 | 48 | 2011 |

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 | 46 | 2008 |

Atomic radii of the elements M Mantina, R Valero, CJ Cramer, DG Truhlar CRC handbook of Chemistry and Physics 94, 2013 | 43 | 2013 |

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S_{N}2 Reaction of Acetate Ion with 1,2-DichloroethaneR Valero, L Song, J Gao, DG Truhlar Journal of chemical theory and computation 5 (1), 1-22, 2009 | 43 | 2009 |

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 | 42 | 2004 |