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The Journal of Chemical Physics|April 9, 2022
Geometry meta-optimizationDaniel Huang, Junwei Lucas Bao, Jean-Baptiste TristanPhysical Chemistry Chemical Physics : PCCP|September 1, 2018
How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?Junwei Lucas Bao, Pragya Verma, Donald G TruhlarJournal of the American Chemical Society|December 14, 2018
Kinetics of the Strongly Correlated CH<sub>3</sub>O + O<sub>2</sub> Reaction: The Importance of Quadruple Excitations in Atmospheric and Combustion ChemistryBo Long, Junwei Lucas Bao, Donald G TruhlarPhysical Chemistry Chemical Physics : PCCP|December 15, 2015
Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at OJunwei Lucas Bao, Pattrawan Sripa, Donald G TruhlarProceedings of the National Academy of Sciences of the United States of America|November 12, 2016
Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theoryJunwei Lucas Bao, Xin Zhang, Donald G TruhlarProceedings of the National Academy of Sciences of the United States of America|May 31, 2018
Unimolecular reaction of acetone oxide and its reaction with water in the atmosphereBo Long, Junwei Lucas Bao, Donald G TruhlarJournal of Chemical Theory and Computation|May 4, 2017
Dual-Level Method for Estimating Multistructural Partition Functions with Torsional AnharmonicityJunwei Lucas Bao, Lili Xing, Donald G TruhlarThe Journal of Chemical Physics|December 5, 2023
Exploring torsional conformer space with physical prior mean function-driven meta-Gaussian processesChong Teng, Daniel Huang, Elizabeth Donahue, et al.Chemical Science|June 5, 2018
Multi-path variational transition state theory for chiral molecules: the site-dependent kinetics for abstraction of hydrogen from 2-butanol by hydroperoxyl radical, analysis of hydrogen bonding in the transition state, and dramatic temperature dependence of the activation energyJunwei Lucas Bao, Rubén Meana-Pañeda, Donald G TruhlarJournal of Chemical Theory and Computation|July 21, 2016
Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent RadicalsJunwei Lucas Bao, Andrew Sand, Laura Gagliardi, et al.Pageof 7