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
Yan Zhao;Donald G. Truhlar.
Theoretical Chemistry Accounts (2008)
26665 Citations
Density functionals with broad applicability in chemistry.
Yan Zhao;Donald G. Truhlar.
Accounts of Chemical Research (2008)
6504 Citations
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.
Yan Zhao;Donald G. Truhlar.
Journal of Chemical Physics (2006)
4640 Citations
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions.
Yan Zhao;Nathan E. Schultz;Donald G. Truhlar.
Journal of Chemical Theory and Computation (2006)
3581 Citations
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao;Zhengting Gan;Evgeny Epifanovsky;Andrew T. B. Gilbert.
Molecular Physics (2015)
2551 Citations
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
Yan Zhao;Donald G. Truhlar.
Journal of Physical Chemistry A (2004)
2247 Citations
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 for ground states.
Yan Zhao;Donald G. Truhlar.
Journal of Physical Chemistry A (2006)
1545 Citations
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions.
Yan Zhao;Donald G. Truhlar.
Journal of Physical Chemistry A (2005)
1398 Citations
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
Yan Zhao;Nathan E. Schultz;D. G. Truhlar.
Journal of Chemical Physics (2005)
1146 Citations
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries
I. M. Alecu;Jingjing Zheng;Yan Zhao;Donald G. Truhlar.
Journal of Chemical Theory and Computation (2010)
1145 Citations
