The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals Y Zhao, DG Truhlar Theoretical Chemistry Accounts 120 (1-3), 215-241, 2008 | 4401 | 2008 |

Density functionals with broad applicability in chemistry Y Zhao, DG Truhlar Accounts of Chemical Research 41 (2), 157-167, 2008 | 2234 | 2008 |

Implicit solvation models: equilibria, structure, spectra, and dynamics CJ Cramer, DG Truhlar Chemical Reviews 99 (8), 2161-2200, 1999 | 1750 | 1999 |

Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions Y Zhao, NE Schultz, DG Truhlar Journal of Chemical Theory and Computation 2 (2), 364-382, 2006 | 1603 | 2006 |

Photodissociation dynamics: spectroscopy and fragmentation of small polyatomic molecules R Schinke Cambridge University Press, 1995 | 1289 | 1995 |

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions Y Zhao, DG Truhlar The Journal of chemical physics 125 (19), 194101, 2006 | 1156 | 2006 |

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions AV Marenich, CJ Cramer, DG Truhlar The Journal of Physical Chemistry B 113 (18), 6378-6396, 2009 | 1085 | 2009 |

Current status of transition-state theory DG Truhlar, BC Garrett, SJ Klippenstein The Journal of physical chemistry 100 (31), 12771-12800, 1996 | 1065 | 1996 |

Adiabatic connection for kinetics BJ Lynch, PL Fast, M Harris, DG Truhlar The Journal of Physical Chemistry A 104 (21), 4811-4815, 2000 | 1048 | 2000 |

Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: the MPW1B95 and MPWB1K models and comparative assessments for hydrogen bonding and van der Waals interactions Y Zhao, DG Truhlar The Journal of Physical Chemistry A 108 (33), 6908-6918, 2004 | 988 | 2004 |

Chemical applications of atomic and molecular electrostatic potentials P Politzer, DG Truhlar | 904 | 1981 |

Generalized transition state theory DG Truhlar, AD Isaacson, BC Garrett Theory of chemical reaction dynamics 4, 65-137, 1985 | 737 | 1985 |

How enzymes work: analysis by modern rate theory and computer simulations M Garcia-Viloca, J Gao, M Karplus, DG Truhlar Science 303 (5655), 186-195, 2004 | 705 | 2004 |

Variational transition-state theory DG Truhlar, BC Garrett Accounts of Chemical Research 13 (12), 440-448, 1980 | 696 | 1980 |

Functional representation of Liu and Siegbahn’s accurate abinitio potential energy calculations for H+ H2 DG Truhlar, CJ Horowitz The Journal of Chemical Physics 68 (5), 2466-2476, 1978 | 650 | 1978 |

Variational transition state theory DG Truhlar, BC Garrett Annual Review of Physical Chemistry 35 (1), 159-189, 1984 | 643 | 1984 |

On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei CA Mead, DG Truhlar The Journal of Chemical Physics 70 (5), 2284-2296, 1979 | 637 | 1979 |

Benchmark databases for nonbonded interactions and their use to test density functional theory Y Zhao, DG Truhlar Journal of Chemical Theory and Computation 1 (3), 415-432, 2005 | 625 | 2005 |

Molecular modeling of the kinetic isotope effect for the [1, 5]-sigmatropic rearrangement of cis-1, 3-pentadiene YP Liu, GC Lynch, TN Truong, DH Lu, DG Truhlar, BC Garrett Journal of the American Chemical Society 115 (6), 2408-2415, 1993 | 621 | 1993 |

Parametrized models of aqueous free energies of solvation based on pairwise descreening of solute atomic charges from a dielectric medium GD Hawkins, CJ Cramer, DG Truhlar The Journal of Physical Chemistry 100 (51), 19824-19839, 1996 | 572 | 1996 |