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Journal of Chemical Theory and Computation
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June 2, 2025
Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born-Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics
Chong Teng, Junwei Lucas Bao
Journal of Chemical Theory and Computation
|
April 24, 2026
Feynman Path Tube-Guided Surrogate Ring-Polymer Dynamics for Quantum Nuclear Transfer in the Gas Phase and on Surfaces
Chong Teng, Junwei Lucas Bao
The Journal of Physical Chemistry. B
|
February 5, 2025
Quantum Mechanics-Calibrated Classical Simulation of Earth-Abundant Divalent Metal Bis(trifluoromethanesulfonyl)imide Molar Conductivity in Organic Cosolvents with Onsager Transport Formalism
Yang Wei, Junwei Lucas Bao
The Journal of Physical Chemistry Letters
|
September 16, 2025
Multiconfiguration Pair-Density Functional Theory with Quantum Embedding Predicts Correct CO Adsorption Sites on Copper Facets
Elijah Begin, Junwei Lucas Bao
Physical Chemistry Chemical Physics : PCCP
|
December 5, 2018
Effect of energy dependence of the density of states on pressure-dependent rate constants
Junwei Lucas Bao, Donald G Truhlar
Journal of the American Chemical Society
|
August 9, 2019
Rationalizing the Hot-Carrier-Mediated Reaction Mechanisms and Kinetics for Ammonia Decomposition on Ruthenium-Doped Copper Nanoparticles
Junwei Lucas Bao, Emily A Carter
Chemical Society Reviews
|
November 23, 2017
Variational transition state theory: theoretical framework and recent developments
Junwei Lucas Bao, Donald G Truhlar
ACS Nano
|
August 9, 2019
Surface-Plasmon-Induced Ammonia Decomposition on Copper: Excited-State Reaction Pathways Revealed by Embedded Correlated Wavefunction Theory
Junwei Lucas Bao, Emily A Carter
Physical Chemistry Chemical Physics : PCCP
|
March 25, 2016
Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations
Junwei Lucas Bao, Donald G Truhlar
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 Reactions
Chong Teng, Yang Wang, Junwei Lucas Bao
Page
of 7
Search research articles
Search
Showing results (1-10 of 62) with videos related to
Sort By:
Page
of 7
Journal of Chemical Theory and Computation
|
June 2, 2025
Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born-Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics
Chong Teng, Junwei Lucas Bao
Journal of Chemical Theory and Computation
|
April 24, 2026
Feynman Path Tube-Guided Surrogate Ring-Polymer Dynamics for Quantum Nuclear Transfer in the Gas Phase and on Surfaces
Chong Teng, Junwei Lucas Bao
The Journal of Physical Chemistry. B
|
February 5, 2025
Quantum Mechanics-Calibrated Classical Simulation of Earth-Abundant Divalent Metal Bis(trifluoromethanesulfonyl)imide Molar Conductivity in Organic Cosolvents with Onsager Transport Formalism
Yang Wei, Junwei Lucas Bao
The Journal of Physical Chemistry Letters
|
September 16, 2025
Multiconfiguration Pair-Density Functional Theory with Quantum Embedding Predicts Correct CO Adsorption Sites on Copper Facets
Elijah Begin, Junwei Lucas Bao
Physical Chemistry Chemical Physics : PCCP
|
December 5, 2018
Effect of energy dependence of the density of states on pressure-dependent rate constants
Junwei Lucas Bao, Donald G Truhlar
Journal of the American Chemical Society
|
August 9, 2019
Rationalizing the Hot-Carrier-Mediated Reaction Mechanisms and Kinetics for Ammonia Decomposition on Ruthenium-Doped Copper Nanoparticles
Junwei Lucas Bao, Emily A Carter
Chemical Society Reviews
|
November 23, 2017
Variational transition state theory: theoretical framework and recent developments
Junwei Lucas Bao, Donald G Truhlar
ACS Nano
|
August 9, 2019
Surface-Plasmon-Induced Ammonia Decomposition on Copper: Excited-State Reaction Pathways Revealed by Embedded Correlated Wavefunction Theory
Junwei Lucas Bao, Emily A Carter
Physical Chemistry Chemical Physics : PCCP
|
March 25, 2016
Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations
Junwei Lucas Bao, Donald G Truhlar
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 Reactions
Chong Teng, Yang Wang, Junwei Lucas Bao
Page
of 7