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Journal of Chemical Theory and Computation|September 4, 2020
Diabatization by Machine IntelligenceYinan Shu, Donald G TruhlarThe Journal of Chemical Physics|March 3, 2010
Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactionsOksana Tishchenko, Donald G TruhlarThe Journal of Chemical Physics|August 18, 2012
What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights?Ewa Papajak, Donald G TruhlarJournal of Chemical Theory and Computation|May 27, 2020
Relationships between Orbital Energies, Optical and Fundamental Gaps, and Exciton Shifts in Approximate Density Functional Theory and Quasiparticle TheoryYinan Shu, Donald G TruhlarThe Journal of Physical Chemistry. A|March 7, 2023
Chemical Bonding in Isoelectronic NdO2 and SmO22Jiaxin Ning, Donald G TruhlarThe Journal of Physical Chemistry. A|April 26, 2024
Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical TrajectoriesYinan Shu, Donald G TruhlarThe Journal of Physical Chemistry. A|July 15, 2006
Benchmark calculations of reaction energies, barrier heights, and transition-state geometries for hydrogen abstraction from methanol by a hydrogen atomJingzhi Pu, Donald G TruhlarAccounts of Chemical Research|May 21, 2014
Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinatesBo Wang, Ke R Yang, Xuefei Xu, et al.The Journal of Chemical Physics|January 24, 2016
A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energiesSteven L Mielke, Donald G TruhlarThe Journal of Chemical Physics|September 15, 2014
Testing time-dependent density functional theory with depopulated molecular orbitals for predicting electronic excitation energies of valence, Rydberg, and charge-transfer states and potential energies near a conical intersectionShaohong L Li, Donald G TruhlarPageof 1,194