List of works - Junwei Lucas Bao

Correction to "Dual Lithiophilic Structure for Uniform Li Deposition"

scientific article published on 22 December 2020

Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals

scientific article published on 20 July 2016

Dual-Level Training of Gaussian Processes with Physically Inspired Priors for Geometry Optimizations

scientific article published in 2022

Hot carrier multiplication in plasmonic photocatalysis

scientific article published on 18 May 2021

Kinetics of the Strongly Correlated CH3O + O2 Reaction: The Importance of Quadruple Excitations in Atmospheric and Combustion Chemistry

scientific article published on 27 December 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 depen

scientific article

Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error.

scientific article published in November 2017

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.

scientific article published on 21 December 2016

Plasmon-driven carbon–fluorine (C(sp3)–F) bond activation with mechanistic insights into hot-carrier-mediated pathways

scientific article published on 8 June 2020

Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium-Ligand Bonds

scientific article published on 12 November 2020

Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs.

scientific article published on 21 December 2016

Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory.

scientific article published on 8 February 2017

Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistry

scientific article published on 01 May 2019

Rationalizing the Hot-Carrier-Mediated Reaction Mechanisms and Kinetics for Ammonia Decomposition on Ruthenium-Doped Copper Nanoparticles

scientific article published on 14 August 2019

Reaction of SO2 with OH in the atmosphere

scientific article published on 7 March 2017

Self-Interaction Error in Density Functional Theory: An Appraisal

scientific article published on 24 April 2018

Surface-Plasmon-Induced Ammonia Decomposition on Copper: Excited-State Reaction Pathways Revealed by Embedded Correlated Wavefunction Theory