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Oxidation State 10 ExistsYu, Haoyu S.; Truhlar, Donald G. · Angewandte Chemie · 2016
Oxidation State 10 ExistsYu, Haoyu S.; Truhlar, Donald G. · Angewandte Chemie International Edition · 2016
ChemInform Abstract: Oxidation State 10 Exists.Yu, Haoyu S.; Truhlar, Donald G. · ChemInform · 2016
Perspective: Kohn-Sham density functional theory descending a staircaseYu, Haoyu S.; Li, Shaohong L.; Truhlar, Donald G. · The Journal of Chemical Physics · 2016
Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metalsYu, Haoyu S.; Zhang, Wenjing; Verma, Pragya; He, Xiao; Truhlar, Donald G. · Phys. Chem. Chem. Phys. · 2015
Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistriesYu, Haoyu S.; Fiedler, Lucas J.; Alecu, I.M.; Truhlar, Donald G. · Computer Physics Communications · 2016
Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation FunctionalsBao, Junwei Lucas; Yu, Haoyu S.; Duanmu, Kaining; Makeev, Maxim A.; Xu, Xuefei; Truhlar, Donald G. · ACS Catalysis · 2015
Gaussian Expansions of OrbitalsMcKemmish, Laura K.; Gill, Peter M. W. · Journal of Chemical Theory and Computation · 2012
Free Energy Guided SamplingZhou, Ting; Caflisch, Amedeo · Journal of Chemical Theory and Computation · 2012
On Reaction Coordinate OptimalityKrivov, Sergei V. · Journal of Chemical Theory and Computation · 2013
Metadynamics with Adaptive GaussiansBranduardi, Davide; Bussi, Giovanni; Parrinello, Michele · Journal of Chemical Theory and Computation · 2012
Symmetry Conservation in Fukui FunctionsFlores-Moreno, Roberto · Journal of Chemical Theory and Computation · 2010
Transient Polymorphism in NaClGiberti, Federico; Tribello, Gareth A.; Parrinello, Michele · Journal of Chemical Theory and Computation · 2013
Developments in Theoretical ChemistryMcCoy, Anne B.; Scuseria, Gustavo E. · Journal of Chemical Theory and Computation · 2014
Connecting Pauling and Mulliken ElectronegativitiesHerrick, David R. · Journal of Chemical Theory and Computation · 2005