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Journal of Chemical Theory and Computation|November 27, 2015
Efficient Approach to Reactive Molecular Dynamics with Accurate ForcesMasahiro Higashi, Donald G TruhlarJournal of Chemical Theory and Computation|December 2, 2015
Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the Combined Density Functional and Molecular Mechanical MethodMasahiro Higashi, Donald G TruhlarJournal of Chemical Theory and Computation|November 26, 2015
Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic CompoundsXuefei Xu, Donald G TruhlarJournal 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 TruhlarPageof 1,193