| The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new … Y Zhao, DG Truhlar Theoretical chemistry accounts 120, 215-241, 2008 | 29682 | 2008 |
| 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 | 16498 | 2009 |
| Density functionals with broad applicability in chemistry Y Zhao, DG Truhlar Accounts of chemical research 41 (2), 157-167, 2008 | 7590 | 2008 |
| 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), 2006 | 5510 | 2006 |
| 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 | 4057 | 2006 |
| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3240 | 2015 |
| Implicit solvation models: equilibria, structure, spectra, and dynamics CJ Cramer, DG Truhlar Chemical Reviews 99, 2161-2200, 1999 | 2902 | 1999 |
| Current status of transition-state theory DG Truhlar, BC Garrett, SJ Klippenstein The Journal of physical chemistry 100 (31), 12771-12800, 1996 | 2427 | 1996 |
| Variational transition-state theory DG Truhlar, BC Garrett Accounts of Chemical Research 13 (12), 440-448, 1980 | 1983* | 1980 |
| Chemical applications of atomic and molecular electrostatic potentials: reactivity, structure, scattering, and energetics of organic, inorganic, and biological systems P Politzer, DG Truhlar Springer Science & Business Media, 2013 | 1958 | 2013 |
| Density functional theory for transition metals and transition metal chemistry CJ Cramer, DG Truhlar Physical Chemistry Chemical Physics 11 (46), 10757-10816, 2009 | 1915 | 2009 |
| 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 | 1864 | 2009 |
| Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: the MPW1B95 and MPWB1K models and comparative … Y Zhao, DG Truhlar The Journal of Physical Chemistry A 108 (33), 6908-6918, 2004 | 1785 | 2004 |
| Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions Y Zhao, DG Truhlar The Journal of Physical Chemistry A 109 (25), 5656-5667, 2005 | 1746 | 2005 |
| Adiabatic connection for kinetics BJ Lynch, PL Fast, M Harris, DG Truhlar The Journal of Physical Chemistry A 104 (21), 4811-4815, 2000 | 1723 | 2000 |
| Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ... Journal of computational chemistry 37 (5), 506-541, 2016 | 1612 | 2016 |
| Computational thermochemistry: scale factor databases and scale factors for vibrational frequencies obtained from electronic model chemistries IM Alecu, J Zheng, Y Zhao, DG Truhlar Journal of chemical theory and computation 6 (9), 2872-2887, 2010 | 1559 | 2010 |
| Density functional for spectroscopy: no long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP … Y Zhao, DG Truhlar The Journal of Physical Chemistry A 110 (49), 13126-13130, 2006 | 1478 | 2006 |
| QM/MM: what have we learned, where are we, and where do we go from here? H Lin, DG Truhlar Theoretical Chemistry Accounts 117, 185-199, 2007 | 1473 | 2007 |
| 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 | 1363 | 2004 |
Christopher J. CramerUL Research Institutes在 ul.org 的电子邮件经过验证