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Yan Zhao
Yan Zhao
Adresă de e-mail confirmată pe scu.edu.cn - Pagina de pornire
Titlu
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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
289002008
Density functionals with broad applicability in chemistry
Y Zhao, DG Truhlar
Accounts of chemical research 41 (2), 157-167, 2008
74742008
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
54162006
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
40142006
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
31932015
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
17752004
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
17162005
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
15072010
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
14632006
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
13012005
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
11692008
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
10032005
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
9062005
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
8932003
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
8582006
MQZVP Basis Set reference
Y Zhao, DG Trulhar
Theor. Chem. Account 120, 215-241, 2008
8472008
Applications and validations of the Minnesota density functionals
Y Zhao, DG Truhlar
Chemical Physics Letters 502 (1-3), 1-13, 2011
8202011
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
7732004
Density functionals for noncovalent interaction energies of biological importance
Y Zhao, DG Truhlar
Journal of Chemical Theory and Computation 3 (1), 289-300, 2007
6652007
NWChem: Past, present, and future
E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ...
The Journal of chemical physics 152 (18), 2020
6152020
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