Junwei Lucas Bao
Junwei Lucas Bao
Assistant Professor, Chemistry Department, Boston College
E-mail confirmado em bc.edu - Página inicial
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Atmospheric Chemistry of Criegee Intermediates: Unimolecular Reactions and Reactions with Water
B Long, JL Bao, DG Truhlar
Journal of the American Chemical Society 138 (43), 14409–14422, 2016
1422016
Multiconfiguration Pair-Density Functional Theory: A New Way to Treat Strongly Correlated Systems
L Gagliardi, DG Truhlar, GL Manni, RK Carlson, CE Hoyer, JL Bao
Accounts of Chemical Research 50 (1), 66–73, 2017
1392017
Graphene-Supported Nitrogen and Boron Rich Carbon Layer for Improved Performance of Lithium-Sulfur Batteries Due to Enhanced Chemisorption of Lithium Polysulfides
S Yuan, JL Bao, L Wang, Y Xia, DG Truhlar, Y Wang
Advanced Energy Materials 6 (5), 1501733, 2016
1282016
Aqueous Mg-ion Battery Based on Polyimide Anode and Prussian Blue Cathode
L Chen, JL Bao, X Dong, DG Truhlar, Y Wang, C Wang, Y Xia
ACS Energy Letters 2, 1115–1121, 2017
1082017
Variational transition state theory: Theoretical framework and recent developments
JL Bao, DG Truhlar
Chemical Society Review 46, 7548–7596, 2017
982017
All-Organic Rechargeable Battery with Reversibility Supported by "Water-in-Salt" Electrolyte
X Dong, H Yu, Y Ma, JL Bao, DG Truhlar, Y Wang, Y Xia
Chemistry - A European Journal 23, 2560–2565, 2017
552017
Self-interaction error in density functional theory: An appraisal
JL Bao, L Gagliardi, DG Truhlar
The Journal of Physical Chemistry Letters 9, 2353–2358, 2018
542018
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 …
JL Bao, R Meana-Pañeda, DG Truhlar
Chemical Science 6 (10), 5866–5881, 2015
462015
Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants
A Galano, L Muñoz-Rugeles, JR Alvarez-Idaboy, JL Bao, DG Truhlar
The Journal of Physical Chemistry A 120 (27), 4634–4642, 2016
442016
Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals
JL Bao, A Sand, L Gagliardi, DG Truhlar
Journal of Chemical Theory and Computation 12 (9), 4274–4283, 2016
392016
Reaction of SO2 with OH in the Atmosphere
B Long†, JL Bao† (co-first author), DG Truhlar
Physical Chemistry Chemical Physics 19 (11), 8091–8100, 2017
382017
Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State …
JL Bao, J Zheng, DG Truhlar
Journal of the American Chemical Society 138 (8), 2690–2704, 2016
372016
Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere
B Long, JL Bao, DG Truhlar
Proceedings of the National Academy of Sciences U.S.A 115 (24), 6135-6140, 2018
362018
Predicting Bond Dissociation Energies of Transition Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on …
JL Bao, SO Odoh, L Gagliardi, DG Truhlar
Journal of Chemical Theory and Computation 13, 616-626, 2017
352017
Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: Rate constants calculated for the reactions of HO2 with …
JL Bao, P Sripa, DG Truhlar
Physical Chemistry Chemical Physics 18 (2), 1032–1041, 2016
312016
Polyrate 17-C: Computer program for the calculation of chemical reaction rates for polyatomics
J Zheng, JL Bao, R Meana-Pañeda, S Zhang, BJ Lynch, JC Corchado, ...
252020
Kinetics of the strongly correlated CH3O + O2 reaction: The importance of quadruple excitations in atmospheric and combustion chemistry
B Long, JL Bao, DG Truhlar
Journal of the American Chemical Society 141, 611–617, 2019
232019
On Upper Limits of Oxidation-States in Chemistry
SX Hu, WL Li, JB Lu, JL Bao, HS Yu, DG Truhlar, JK Gibson, J Marcalo, ...
Angewandte Chemie International Edition 57 (12), 3242–3245, 2018
222018
Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK …
JL Bao, X Zhang, DG Truhlar
Physical Chemistry Chemical Physics 18 (25), 16659–16670, 2016
202016
Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals
JL Bao, HS Yu, K Duanmu, MA Makeev, X Xu, DG Truhlar
ACS Catalysis 5 (4), 2070–2080, 2015
202015
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