| 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 | 27879 | 2008 |
| Density functionals with broad applicability in chemistry Y Zhao, DG Truhlar Accounts of chemical research 41 (2), 157-167, 2008 | 7170 | 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 | 5316 | 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 | 3894 | 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 | 3018 | 2015 |
| 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 | 1742 | 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 | 1623 | 2005 |
| 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 | 1406 | 2006 |
| 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 | 1396 | 2010 |
| Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions Y Zhao, NE Schultz, DG Truhlar The Journal of chemical physics 123 (16), 2005 | 1259 | 2005 |
| Exploring the limit of accuracy of the global hybrid meta density functional for main-group thermochemistry, kinetics, and noncovalent interactions Y Zhao, DG Truhlar Journal of Chemical Theory and Computation 4 (11), 1849-1868, 2008 | 1096 | 2008 |
| 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 | 978 | 2005 |
| Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods Y Zhao, N González-García, DG Truhlar The Journal of Physical Chemistry A 109 (9), 2012-2018, 2005 | 889 | 2005 |
| Effectiveness of diffuse basis functions for calculating relative energies by density functional theory BJ Lynch, Y Zhao, DG Truhlar The Journal of Physical Chemistry A 107 (9), 1384-1388, 2003 | 848 | 2003 |
| Comparative DFT study of van der Waals complexes: rare-gas dimers, alkaline-earth dimers, zinc dimer, and zinc-rare-gas dimers Y Zhao, DG Truhlar The Journal of Physical Chemistry A 110 (15), 5121-5129, 2006 | 836 | 2006 |
| Applications and validations of the Minnesota density functionals Y Zhao, DG Truhlar Chemical Physics Letters 502 (1-3), 1-13, 2011 | 801 | 2011 |
| Development and assessment of a new hybrid density functional model for thermochemical kinetics Y Zhao, BJ Lynch, DG Truhlar The Journal of Physical Chemistry A 108 (14), 2715-2719, 2004 | 763 | 2004 |
| Density functionals for noncovalent interaction energies of biological importance Y Zhao, DG Truhlar Journal of Chemical Theory and Computation 3 (1), 289-300, 2007 | 655 | 2007 |
| Density functionals for inorganometallic and organometallic chemistry NE Schultz, Y Zhao, DG Truhlar The Journal of Physical Chemistry A 109 (49), 11127-11143, 2005 | 561 | 2005 |
| The DBH24/08 database and its use to assess electronic structure model chemistries for chemical reaction barrier heights J Zheng, Y Zhao, DG Truhlar Journal of Chemical Theory and Computation 5 (4), 808-821, 2009 | 537 | 2009 |
