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Journal of Chemical Theory and Computation|November 26, 2015
Convergent Partially Augmented Basis Sets for Post-Hartree-Fock Calculations of Molecular Properties and Reaction Barrier HeightsEwa Papajak, Donald G TruhlarThe Journal of Physical Chemistry Letters|August 19, 2015
Atom-Cage Charge Transfer in Endohedral Metallofullerenes: Trapping Atoms Within a Sphere-Like Ridge of Avoided CrossingsOksana Tishchenko, Donald G TruhlarJournal of Chemical Theory and Computation|June 12, 2020
Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional TheoryDayou Zhang, Donald G TruhlarThe Journal of Physical Chemistry. A|April 30, 2025
Introduction to Relativistic Electronic Structure CalculationsDonald G Truhlar, Xiaosong LiJournal of Chemical Theory and Computation|September 14, 2023
An Accurate Density Coherence Functional for Hybrid Multiconfiguration Density Coherence Functional TheoryDayou Zhang, Donald G TruhlarJournal of Chemical Theory and Computation|November 27, 2015
Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure MethodsYan Zhao, Donald G TruhlarJournal of Chemical Theory and Computation|October 21, 2020
Multiconfigurational Effects on the Density CoherenceDayou Zhang, Donald G TruhlarJournal of Chemical Theory and Computation|June 17, 2020
Calculating and Characterizing the Charge Distributions in SolidsIndrani Choudhuri, Donald G TruhlarThe Journal of Chemical Physics|June 21, 2006
Comparative assessment of density functional methods for 3d transition-metal chemistryYan Zhao, Donald G TruhlarThe Journal of Physical Chemistry. A|July 13, 2006
Infinite-basis calculations of binding energies for the hydrogen bonded and stacked tetramers of formic acid and formamide and their use for validation of hybrid DFT and ab initio methodsYan Zhao, Donald G TruhlarPageof 64