Junwei Lucas Bao - Publications

Affiliations: 
Boston College, Newton, MA, United States 
Area:
Theoretical Chemistry; Physical Chemistry

44 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Teng C, Huang D, Donahue E, Bao JL. Exploring torsional conformer space with physical prior mean function-driven meta-Gaussian processes. The Journal of Chemical Physics. 159. PMID 38051097 DOI: 10.1063/5.0176709  0.609
2023 Teng C, Huang D, Bao JL. A spur to molecular geometry optimization: Gradient-enhanced universal kriging with on-the-fly adaptive ab initio prior mean functions in curvilinear coordinates. The Journal of Chemical Physics. 158: 024112. PMID 36641392 DOI: 10.1063/5.0133675  0.617
2022 Yuan Y, Zhou L, Robatjazi H, Bao JL, Zhou J, Bayles A, Yuan L, Lou M, Lou M, Khatiwada S, Carter EA, Nordlander P, Halas NJ. Earth-abundant photocatalyst for H generation from NH with light-emitting diode illumination. Science (New York, N.Y.). 378: 889-893. PMID 36423268 DOI: 10.1126/science.abn5636  0.401
2022 Teng C, Wang Y, Huang D, Martin K, Tristan JB, Bao JL. Dual-Level Training of Gaussian Processes with Physically Inspired Priors for Geometry Optimizations. Journal of Chemical Theory and Computation. PMID 35939760 DOI: 10.1021/acs.jctc.2c00546  0.607
2022 Long B, Xia Y, Bao JL, Carmona-García J, Gómez Martín JC, Plane JMC, Saiz-Lopez A, Roca-Sanjuán D, Francisco JS. Reaction of SO with HONO and Implications for Sulfur Partitioning in the Atmosphere. Journal of the American Chemical Society. PMID 35576167 DOI: 10.1021/jacs.2c03499  0.39
2022 Xia Y, Long B, Lin S, Teng C, Bao JL, Truhlar DG. Large Pressure Effects Caused by Internal Rotation in the -Acrolein Stabilized Criegee Intermediate at Tropospheric Temperature and Pressure. Journal of the American Chemical Society. PMID 35262353 DOI: 10.1021/jacs.1c12324  0.682
2021 Long B, Wang Y, Xia Y, He X, Bao JL, Truhlar DG. Atmospheric Kinetics: Bimolecular Reactions of Carbonyl Oxide by a Triple-Level Strategy. Journal of the American Chemical Society. PMID 34029069 DOI: 10.1021/jacs.1c02029  0.513
2021 Zhou L, Lou M, Bao JL, Zhang C, Liu JG, Martirez JMP, Tian S, Yuan L, Swearer DF, Robatjazi H, Carter EA, Nordlander P, Halas NJ. Hot carrier multiplication in plasmonic photocatalysis. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 33972426 DOI: 10.1073/pnas.2022109118  0.465
2021 Zhang H, Luo J, Qi M, Lin S, Dong Q, Li H, Dulock N, Povinelli C, Wong N, Fan W, Bao JL, Wang D. Enabling Lithium Metal Anode in Nonflammable Phosphate Electrolyte with Electrochemically Induced Chemical Reactions. Angewandte Chemie (International Ed. in English). PMID 33928733 DOI: 10.1002/anie.202103909  0.711
2020 Martirez JMP, Bao JL, Carter EA. First-Principles Insights into Plasmon-Induced Catalysis. Annual Review of Physical Chemistry. PMID 33267646 DOI: 10.1146/annurev-physchem-061020-053501  0.448
2020 Bao JL, Welch BK, Ulusoy IS, Zhang X, Xu X, Wilson AK, Truhlar DG. Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium-Ligand Bonds. The Journal of Physical Chemistry. A. PMID 33180508 DOI: 10.1021/acs.jpca.0c06519  0.416
2020 Yuan S, Bao JL, Wang N, Zhang X, Wang Y, Truhlar DG, Xia Y. Salt-rich solid electrolyte interphase for safer high-energy-density Li metal batteries with limited Li excess. Chemical Communications (Cambridge, England). PMID 32568350 DOI: 10.1039/D0Cc02481C  0.371
2019 Bao JL, Carter EA. Rationalizing the Hot-Carrier-Mediated Reaction Mechanisms and Kinetics for Ammonia Decomposition on Ruthenium-Doped Copper Nanoparticles. Journal of the American Chemical Society. PMID 31393711 DOI: 10.1021/Jacs.9B06804  0.516
2019 Bao JL, Carter EA. Surface-Plasmon-Induced Ammonia Decomposition on Copper: Excited-State Reaction Pathways Revealed by Embedded Correlated Wavefunction Theory. Acs Nano. PMID 31393708 DOI: 10.1021/Acsnano.9B05030  0.518
2019 Long B, Bao JL, Truhlar DG. Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistry. Nature Communications. 10: 2003. PMID 31043594 DOI: 10.1038/S41467-019-09948-7  0.441
2019 Yuan S, Bao JL, Li C, Xia YY, Truhlar DG, Wang YG. Dual Lithiophilic Structure for Uniform Li Deposition. Acs Applied Materials & Interfaces. PMID 30801169 DOI: 10.1021/Acsami.8B19654  0.343
2018 Long B, Bao JL, Truhlar DG. Kinetics of the Strongly Correlated CH3O + O2 Reaction: The Importance of Quadruple Excitations in Atmospheric and Combustion Chemistry. Journal of the American Chemical Society. PMID 30543103 DOI: 10.1021/Jacs.8B11766  0.494
2018 Bao JL, Truhlar DG. Effect of energy dependence of the density of states on pressure-dependent rate constants. Physical Chemistry Chemical Physics : Pccp. 20: 30475-30479. PMID 30511083 DOI: 10.1039/C8Cp05915B  0.432
2018 Shu Y, Dong SS, Parker KA, Bao JL, Zhang L, Truhlar DG. Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy. Physical Chemistry Chemical Physics : Pccp. PMID 30489584 DOI: 10.1039/C8Cp04914A  0.674
2018 Xing L, Bao JL, Wang Z, Wang X, Truhlar DG. Relative rates of hydrogen shift isomerizations depend strongly on multiple-structure anharmonicity. Journal of the American Chemical Society. PMID 30468384 DOI: 10.1021/Jacs.8B09381  0.486
2018 Bao JL, Verma P, Truhlar DG. 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? Physical Chemistry Chemical Physics : Pccp. PMID 30167614 DOI: 10.1039/C8Cp04280B  0.412
2018 Long B, Bao JL, Truhlar DG. Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere. Proceedings of the National Academy of Sciences of the United States of America. PMID 29844185 DOI: 10.1073/Pnas.1804453115  0.436
2018 Bao JL, Gagliardi L, Truhlar DG. Self-Interaction Error in Density Functional Theory: An Appraisal. The Journal of Physical Chemistry Letters. PMID 29624392 DOI: 10.1021/Acs.Jpclett.8B00242  0.379
2018 Hu SX, Li WL, Lu JB, Bao JL, Yu HS, Truhlar DG, Gibson JK, Marçalo J, Zhou M, Riedel S, Schwarz WHE, Li J. On Upper Limits of Oxidation-States in Chemistry. Angewandte Chemie (International Ed. in English). PMID 29314484 DOI: 10.1002/Anie.201711450  0.363
2017 Bao JL, Truhlar DG. Variational transition state theory: theoretical framework and recent developments. Chemical Society Reviews. PMID 29165460 DOI: 10.1039/C7Cs00602K  0.447
2017 Bao JL, Wang Y, He X, Gagliardi L, Truhlar DG. Multiconfiguration Pair-Density Functional Theory is Free from Delocalization Error. The Journal of Physical Chemistry Letters. PMID 29090926 DOI: 10.1021/Acs.Jpclett.7B02705  0.375
2017 Xing L, Bao JL, Wang Z, Zhang F, Truhlar DG. Degradation of carbonyl hydroperoxides in the atmosphere and in combustion. Journal of the American Chemical Society. PMID 29022349 DOI: 10.1021/Jacs.7B08297  0.498
2017 Simon-Carballido L, Bao JL, Alves TV, Meana-Pañeda R, Truhlar DG, Fernandez-Ramos A. Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and its Use to Assess More Approximate Methods. Journal of Chemical Theory and Computation. PMID 28665605 DOI: 10.1021/Acs.Jctc.7B00451  0.354
2017 Bao JL, Xing L, Truhlar DG. Dual-level method for estimating multi-structural partition functions with torsional anharmonicity. Journal of Chemical Theory and Computation. PMID 28467711 DOI: 10.1021/Acs.Jctc.7B00232  0.386
2017 Long B, Bao JL, Truhlar DG. Reaction of SO2 with OH in the atmosphere. Physical Chemistry Chemical Physics : Pccp. PMID 28265640 DOI: 10.1039/C7Cp00497D  0.518
2017 Bao JL, Zhang X, Xu X, Truhlar DG. Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory. Physical Chemistry Chemical Physics : Pccp. PMID 28177019 DOI: 10.1039/C6Cp08896A  0.395
2017 Dong X, Yu H, Ma Y, Bao JL, Truhlar DG, Wang Y, Xia Y. All-Organic Rechargeable Battery with Reversibility Supported by "Water-in-Salt" Electrolyte. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28075043 DOI: 10.1002/Chem.201700063  0.339
2016 Bao JL, Odoh SO, Gagliardi L, Truhlar DG. 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. Journal of Chemical Theory and Computation. PMID 28001390 DOI: 10.1021/Acs.Jctc.6B01102  0.431
2016 Gagliardi L, Truhlar DG, Li Manni G, Carlson RK, Hoyer CE, Bao JL. Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems. Accounts of Chemical Research. PMID 28001359 DOI: 10.1021/Acs.Accounts.6B00471  0.443
2016 Bao JL, Zhang X, Truhlar DG. Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory. Proceedings of the National Academy of Sciences of the United States of America. PMID 27834727 DOI: 10.1073/Pnas.1616208113  0.524
2016 Long B, Bao JL, Truhlar DG. Atmospheric Chemistry of Criegee Intermediates. Unimolecular Reactions and Reactions with Water. Journal of the American Chemical Society. PMID 27682870 DOI: 10.1021/Jacs.6B08655  0.531
2016 Bao JL, Sand A, Gagliardi L, Truhlar DG. Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals. Journal of Chemical Theory and Computation. PMID 27438755 DOI: 10.1021/Acs.Jctc.6B00569  0.427
2016 Bao JL, Zhang X, Truhlar DG. 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 dissociation. Physical Chemistry Chemical Physics : Pccp. PMID 27273734 DOI: 10.1039/C6Cp02765B  0.525
2016 Bao JL, Truhlar DG. Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations. Physical Chemistry Chemical Physics : Pccp. PMID 27009479 DOI: 10.1039/C6Cp00816J  0.529
2016 Bao JL, Zheng J, Truhlar DG. Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory. Journal of the American Chemical Society. PMID 26841076 DOI: 10.1021/Jacs.5B11938  0.671
2015 Bao JL, Meana-Pañeda R, Truhlar DG. 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 energy. Chemical Science. 6: 5866-5881. PMID 29861912 DOI: 10.1039/C5Sc01848J  0.441
2015 Bao JL, Sripa P, Truhlar DG. 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 O. Physical Chemistry Chemical Physics : Pccp. PMID 26658549 DOI: 10.1039/C5Cp05780A  0.507
2015 Galano A, Muñoz-Rugeles L, Alvarez-Idaboy JR, Bao JL, Truhlar DG. Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants. The Journal of Physical Chemistry. A. PMID 26378461 DOI: 10.1021/Acs.Jpca.5B07662  0.501
2015 Bao JL, Seal P, Truhlar DG. Nanodusty plasma chemistry: a mechanistic and variational transition state theory study of the initial steps of silyl anion-silane and silylene anion-silane polymerization reactions. Physical Chemistry Chemical Physics : Pccp. 17: 15928-35. PMID 26020493 DOI: 10.1039/C5Cp01979F  0.674
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