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The Journal of Physical Chemistry. A|July 13, 2006
Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculationsHai Lin, Donald G TruhlarJournal of Chemical Theory and Computation|January 9, 2023
Decoherence and Its Role in Electronically Nonadiabatic DynamicsYinan Shu, Donald G TruhlarJournal of the American Chemical Society|September 7, 2017
Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene?Yinan Shu, Donald G TruhlarJournal of Chemical Theory and Computation|December 2, 2015
Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale SimulationsAndreas Heyden, Donald G TruhlarJournal of Chemical Theory and Computation|December 3, 2015
Global Potential Energy Surfaces with Correct Permutation Symmetry by Multiconfiguration Molecular MechanicsOksana Tishchenko, Donald G TruhlarJournal of Chemical Theory and Computation|December 2, 2015
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent InteractionsYan Zhao, Donald G TruhlarThe Journal of Physical Chemistry. A|July 13, 2006
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactionsYan Zhao, Donald G TruhlarThe Journal of Chemical Physics|July 16, 2008
Mixed quantum/classical investigation of the photodissociation of NH3(A) and a practical method for maintaining zero-point energy in classical trajectoriesDavid Bonhommeau, Donald G TruhlarThe Journal of Physical Chemistry. A|April 14, 2006
Comparative DFT study of van der Waals complexes: rare-gas dimers, alkaline-earth dimers, zinc dimer, and zinc-rare-gas dimersYan Zhao, Donald G TruhlarPhysical Chemistry Chemical Physics : PCCP|May 6, 2017
Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?Pragya Verma, Donald G TruhlarPageof 1,194