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Journal of Chemical Theory and Computation|May 9, 2024
Physical Prior Mean Function-Driven Gaussian Processes Search for Minimum-Energy Reaction Paths with a Climbing-Image Nudged Elastic Band: A General Method for Gas-Phase, Interfacial, and Bulk-Phase ReactionsChong Teng, Yang Wang, Junwei Lucas BaoPhysical Chemistry Chemical Physics : PCCP|February 19, 2025
First-principle oligopeptide structural optimization with physical prior mean-driven Gaussian processes: a test of synergistic impacts of the kernel functional and coordinate systemYibo Chang, Chong Teng, Junwei Lucas BaoThe Journal of Chemical Physics|January 14, 2023
A spur to molecular geometry optimization: Gradient-enhanced universal kriging with on-the-fly adaptive ab initio prior mean functions in curvilinear coordinatesChong Teng, Daniel Huang, Junwei Lucas BaoPhysical Chemistry Chemical Physics : PCCP|June 9, 2016
Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociationJunwei Lucas Bao, Xin Zhang, Donald G TruhlarPhysical Chemistry Chemical Physics : PCCP|May 29, 2015
Nanodusty plasma chemistry: a mechanistic and variational transition state theory study of the initial steps of silyl anion-silane and silylene anion-silane polymerization reactionsJunwei Lucas Bao, Prasenjit Seal, Donald G TruhlarPhysical Chemistry Chemical Physics : PCCP|March 8, 2017
Reaction of SO<sub>2</sub> with OH in the atmosphereBo Long, Junwei Lucas Bao, Donald G TruhlarThe Journal of Physical Chemistry Letters|April 7, 2018
Self-Interaction Error in Density Functional Theory: An AppraisalJunwei Lucas Bao, Laura Gagliardi, Donald G TruhlarNature Communications|May 3, 2019
Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistryBo Long, Junwei Lucas Bao, Donald G TruhlarJournal of the American Chemical Society|February 4, 2016
Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State TheoryJunwei Lucas Bao, Jingjing Zheng, Donald G TruhlarJournal of the American Chemical Society|September 30, 2016
Atmospheric Chemistry of Criegee Intermediates: Unimolecular Reactions and Reactions with WaterBo Long, Junwei Lucas Bao, Donald G TruhlarPageof 7