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Journal of the American Chemical Society|October 4, 2007
Explanation of the unusual temperature dependence of the atmospherically important OH + H(2)S --> H(2)O + HS reaction and prediction of the rate constant at combustion temperaturesBenjamin A Ellingson, Donald G TruhlarJournal of Chemical Theory and Computation|May 11, 2017
Franck-Condon Models for Simulating the Band Shape of Electronic Absorption SpectraShaohong L Li, Donald G TruhlarThe Journal of Physical Chemistry. A|March 17, 2011
Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 1. Accurate thermochemistry and barrier heightsI M Alecu, Donald G TruhlarJournal of Chemical Theory and Computation|November 18, 2015
Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient SchemeShaohong L Li, Donald G TruhlarJournal of Chemical Theory and Computation|December 8, 2015
New Effective Core Method (Effective Core Potential and Valence Basis Set) for Al Clusters and Nanoparticles and Heteronuclear Al-Containing MoleculesNathan E Schultz, Donald G TruhlarThe Journal of Physical Chemistry. A|November 9, 2011
Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 2. Accurate thermal rate constantsI M Alecu, Donald G TruhlarJournal of the American Chemical Society|August 13, 2015
Y-doped Li8ZrO6: A Li-Ion Battery Cathode Material with High CapacityShuping Huang, Benjamin E Wilson, Bo Wang, et al.The Journal of Physical Chemistry. A|February 15, 2019
Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active SpacesChen Zhou, Laura Gagliardi, Donald G TruhlarPhysical Chemistry Chemical Physics : PCCP|July 5, 2011
Validation of electronic structure methods for isomerization reactions of large organic moleculesSijie Luo, Yan Zhao, Donald G TruhlarThe Journal of Physical Chemistry. A|December 1, 2011
Multipath variational transition state theory: rate constant of the 1,4-hydrogen shift isomerization of the 2-cyclohexylethyl radicalTao Yu, Jingjing Zheng, Donald G TruhlarPageof 1,194