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Chemical Communications (Cambridge, England)|December 17, 2010
Adequate representation of charge polarization effects leads to a successful treatment of the CF4 + SiCl4 → CCl4 + SiF4 reaction by density functional theoryRuifang Li, Yan Zhao, Donald G TruhlarThe Journal of Physical Chemistry. A|June 26, 2026
Atmospheric Oxidation Kinetics of Monochloramine by Hydroxyl Radical, Carbonyl Oxide, and Sulfur Trioxide Catalyzed by WaterChaolu Xie, Bo Long, Donald G TruhlarJournal of Chemical Theory and Computation|November 27, 2015
The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier HeightsJingjing Zheng, Yan Zhao, Donald G TruhlarJournal of the American Chemical Society|September 3, 2020
Magnetic Coupling in a Tris-hydroxo-Bridged Chromium Dimer Occurs through Ligand Mediated Superexchange in Conjunction with Through-Space CouplingPrachi Sharma, Donald G Truhlar, Laura GagliardiThe Journal of Physical Chemistry. A|November 29, 2018
Is the Inversion of Phosphorus Trihalides (PF3, PCl3, PBr3, and PI3) a Diradical Process?Zoltan Varga, Pragya Verma, Donald G TruhlarThe Journal of Chemical Physics|April 2, 2018
Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4Prachi Sharma, Donald G Truhlar, Laura GagliardiPhysical Chemistry Chemical Physics : PCCP|November 29, 2011
Statistical thermodynamics of the isomerization reaction between n-heptane and isoheptaneTao Yu, Jingjing Zheng, Donald G TruhlarPhysical Chemistry Chemical Physics : PCCP|October 11, 2011
Multi-structural thermodynamics of C-H bond dissociation in hexane and isohexane yielding seven isomeric hexyl radicalsJingjing Zheng, Tao Yu, Donald G TruhlarJournal of Chemical Theory and Computation|December 5, 2015
Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical KineticsJingjing Zheng, Yan Zhao, Donald G TruhlarThe Journal of Physical Chemistry. A|February 9, 2018
Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF2, FeF2···Ethane, and FeF2···EthylenePragya Verma, Zoltan Varga, Donald G TruhlarPageof 1,194