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The Journal of Physical Chemistry. A|December 15, 2006
Optimizing the performance of the multiconfiguration molecular mechanics methodOksana Tishchenko, Donald G TruhlarThe Journal of Chemical Physics|November 30, 2006
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactionsYan Zhao, Donald G TruhlarThe Journal of Organic Chemistry|December 30, 2006
How well can new-generation density functionals describe protonated epoxides where older functionals fail?Yan Zhao, Donald G TruhlarThe Journal of Physical Chemistry. A|July 21, 2009
Direct dynamics study of hydrogen-transfer isomerization of 1-pentyl and 1-hexyl radicalsJingjing Zheng, Donald G TruhlarThe Journal of Chemical Physics|November 25, 2011
Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistryRoberto Peverati, Donald G TruhlarThe Journal of Physical Chemistry Letters|December 31, 2016
HLE16: A Local Kohn-Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation EnergiesPragya Verma, Donald G TruhlarJournal of Chemical Theory and Computation|November 21, 2015
Quantum Thermochemistry: Multistructural Method with Torsional Anharmonicity Based on a Coupled Torsional PotentialJingjing Zheng, Donald G TruhlarJournal of Chemical Theory and Computation|November 24, 2015
Noncollinear Spin States for Density Functional Calculations of Open-Shell and Multi-Configurational Systems: Dissociation of MnO and NiO and Barrier Heights of O3, BeH2, and H4Sijie Luo, Donald G TruhlarJournal of Chemical Theory and Computation|November 26, 2015
How Evenly Can Approximate Density Functionals Treat the Different Multiplicities and Ionization States of 4d Transition Metal Atoms?Sijie Luo, Donald G TruhlarInorganic Chemistry|August 15, 2015
B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group MoleculeZoltan Varga, Donald G TruhlarPageof 1,194