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The 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 24, 2015
Partial Atomic Charges and Screened Charge Models of the Electrostatic PotentialBo Wang, 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 TruhlarJournal 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 TruhlarPageof 64