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Physical Chemistry Chemical Physics : PCCP|June 18, 2019
State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamineChen Zhou, Laura Gagliardi, Donald G TruhlarPhysical Chemistry Chemical Physics : PCCP|August 25, 2010
Density functional approximations for charge transfer excitations with intermediate spatial overlapRuifang Li, Jingjing Zheng, Donald G TruhlarThe Journal of Chemical Physics|October 24, 2019
Full-dimensional three-state potential energy surfaces and state couplings for photodissociation of thiophenolLinyao Zhang, Donald G Truhlar, Shaozeng SunJournal of the American Chemical Society|October 20, 2022
Quantitative Kinetics of HO2 Reactions with Aldehydes in the Atmosphere: High-Order Dynamic Correlation, Anharmonicity, and Falloff Effects Are All ImportantBo Long, Yu Xia, Donald G TruhlarPhysical Chemistry Chemical Physics : PCCP|November 3, 2018
Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenolLinyao Zhang, Donald G Truhlar, Shaozeng SunTheoretical Chemistry Accounts|June 19, 2012
Optimization of the explicit polarization (X-Pol) potential using a hybrid density functionalJaebeom Han, Donald G Truhlar, Jiali GaoThe Journal of Physical Chemistry. B|February 10, 2007
Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulationsAndreas Heyden, Hai Lin, Donald G TruhlarJournal of the American Chemical Society|August 16, 2017
Hyper Open-Shell States: The Lowest Excited Spin States of O Atom, Fe2+ Ion, and FeF2Zoltan Varga, Pragya Verma, Donald G TruhlarJournal of Chemical Theory and Computation|November 19, 2015
Explanation of the Source of Very Large Errors in Many Exchange-Correlation Functionals for Vanadium DimerWenjing Zhang, Donald G Truhlar, Mingsheng TangJournal of Chemical Theory and Computation|November 25, 2015
Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional TheoryRosendo Valero, Francesc Illas, Donald G TruhlarPageof 1,194