| Year |
Citation |
Score |
| 2024 |
Wang Y, Teng C, Begin E, Bussiere M, Bao JL. PW-SMD: A Plane-Wave Implicit Solvation Model Based on Electron Density for Surface Chemistry and Crystalline Systems in Aqueous Solution. Journal of Chemical Theory and Computation. PMID 39024317 DOI: 10.1021/acs.jctc.4c00594 |
0.566 |
|
| 2024 |
Teng C, Wang Y, Bao JL. 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. Journal of Chemical Theory and Computation. PMID 38720441 DOI: 10.1021/acs.jctc.4c00291 |
0.653 |
|
| 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 |
0.602 |
|
| 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 |
0.607 |
|
| 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 |
0.38 |
|
| 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 |
0.597 |
|
| 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 |
0.331 |
|
| 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 |
0.731 |
|
| 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 |
0.472 |
|
| 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 |
0.462 |
|
| 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 |
0.733 |
|
| 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 |
0.441 |
|
| 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 |
0.439 |
|
| 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 |
0.372 |
|
| 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 |
0.484 |
|
| 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 |
0.514 |
|
| 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 |
0.433 |
|
| 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 |
0.34 |
|
| 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 |
0.47 |
|
| 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 |
0.703 |
|
| 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 |
0.461 |
|
| 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 |
0.419 |
|
| 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 |
0.409 |
|
| 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 |
0.357 |
|
| 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 |
0.366 |
|
| 2017 |
Bao JL, Truhlar DG. Variational transition state theory: theoretical framework and recent developments. Chemical Society Reviews. PMID 29165460 DOI: 10.1039/C7Cs00602K |
0.418 |
|
| 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 |
0.367 |
|
| 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 |
0.471 |
|
| 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 |
0.362 |
|
| 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 |
0.378 |
|
| 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 |
0.473 |
|
| 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 |
0.414 |
|
| 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 |
0.351 |
|
| 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 |
0.417 |
|
| 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 |
0.479 |
|
| 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 |
0.498 |
|
| 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 |
0.494 |
|
| 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 |
0.435 |
|
| 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 |
0.502 |
|
| 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 |
0.49 |
|
| 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 |
0.641 |
|
| 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 |
0.431 |
|
| 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 |
0.479 |
|
| 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 |
0.475 |
|
| 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 |
0.67 |
|
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