2015–2020
40. J. L. Bao,* B. K. Welch, I. S. Ulusoy, X. Zhang, X. Xu, A. K. Wilson,* and D. G. Truhlar,* "Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium–Ligand Bonds", The Journal of Physical Chemistry A, 124, 9757–9770 (2020).
https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c06519
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39. S. Yuan, J. L. Bao, N. Wang, X. Zhang, Y. Wang, D. G. Truhlar, and Y. Xia, "Salt-Rich Solid Electrolyte Interphase for Safer High-Energy-Density Li Metal Batteries with Limited Li Excess", Chemical Communications, 56, 8257-8260 (2020)
https://pubs.rsc.org/en/content/articlelanding/2020/cc/d0cc02481c
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38. H. Robatjazi, J. L. Bao, M. Zhang, L. Zhou, P. Christopher, E. A. Carter, P. Nordlander, and N. J. Halas, "Plasmon-Driven Carbon-Fluorine (C(sp³)-F) Bond Activation with Mechanistic Insights into Hot-Carrier-Mediated Pathways", Nature Catalysis, 3, 564–573 (2020)
https://www.nature.com/articles/s41929-020-0466-5
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37. J. L. Bao and E. A. Carter, "Rationalizing the Hot-Carrier-Mediated Reaction Mechanisms and Kinetics for Ammonia Decomposition on Ruthenium-Doped Copper Nanoparticles", Journal of the American Chemical Society, 141, 13320–13323 (2019)
https://pubs.acs.org/doi/abs/10.1021/jacs.9b06804
36. J. L. Bao and E. A. Carter, "Surface-Plasmon-Induced Ammonia Decomposition on Copper: Excited-State Reaction Pathways Revealed by Embedded Correlated Wavefunction Theory", ACS Nano, 13, 9944–9957 (2019)
https://pubs.acs.org/doi/abs/10.1021/acsnano.9b05030
35. S. Yuan, J. L. Bao, J. Wei, Y. Xia, D. G. Truhlar, and Y. Wang, "A Versatile Single-Ion Electrolyte with a Grotthuss-Like Li Conduction Mechanism for Dendrite-Free Li Metal Batteries", Energy & Environmental Science, 12, 2741–2750 (2019)
https://pubs.rsc.org/en/content/articlehtml/2019/ee/c9ee01473j
34. B. Long,* J. L. Bao (co-corresponding author),* and D. G. Truhlar,* "Rapid Unimolecular Reaction of Stabilized Criegee Intermediates and Implications for Atmospheric Chemistry", Nature Communication, 10, 2003-1–8 (2019)
https://www.nature.com/articles/s41467-019-09948-7
Note: This paper is featured as part of the themed collection for computational chemistry by Nature Communication:
https://www.nature.com/collections/gcijejjahe
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33. S. Yuan, J. L. Bao, Y. Xia, D. G. Truhlar, and Y. Wang, "Dual Lithophilic Structure for Uniform Lithium Deposition", ACS Applied Materials & Interfaces, 11, 10616–10623 (2019)
https://pubs.acs.org/doi/abs/10.1021/acsami.8b19654
32. B. Long, J. L. Bao, and D. G. Truhlar, "Kinetics of the Strongly Correlated CH₃O + Oâ‚‚ Reaction: The Importance of Quadruple Excitations in Atmospheric and Combustion Chemistry", Journal of the American Chemical Society, 141, 611–617 (2019)
https://pubs.acs.org/doi/abs/10.1021/jacs.8b11766
31. L. Xing,† J. L. Bao (co-first author),† Z. Wang, X. Wang, and D. G. Truhlar, "Relative Rates of Hydrogen Shift Isomerizations Depend Strongly on Multiple-Structure Anharmonicity", Journal of the American Chemical Society, 140, 17556–17570 (2018)
https://pubs.acs.org/doi/abs/10.1021/jacs.8b09381
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30. J. L. Bao and D. G. Truhlar, "Effect of Energy Dependence of the Density of States on Pressure-Dependent Rate Constants", Physical Chemistry Chemical Physics, 20, 30475–30479 (2018)
https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp05915b
29. Y. Shu, S. S. Dong, K. A. Parker, J. L. Bao, L. Zhang, and D. G. Truhlar, "Extended Hamiltonian Molecular Dynamics: Semiclassical Trajectories with Improved Maintenance of Zero Point Energy", Physical Chemistry Chemical Physics, 20, 30209–30218 (2018)
https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp04914a
28. J. L. Bao, P. Verma, and D. G. Truhlar, "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, 20, 23072–23078 (2018)
https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp04280b
27. L. Xing,† J. L. Bao (co-first author),† Z. Wang, X. Wang, and D. G. Truhlar, "Hydrogen Shift Isomerizations in the Kinetics of the Second Oxidation Mechanism of Alkane Combustion. Reactions of the Hydroperoxypentylperoxy OOQOOH Radical", Combustion and Flame, 197, 88–101 (2018)
https://www.sciencedirect.com/science/article/pii/S0010218018303377
26. B. Long, J. L. Bao, and D. G. Truhlar, "Unimolecular Reaction of Acetone Oxide and Its Reaction with Water in the Atmosphere", Proceedings of the National Academy of Sciences U.S.A., 115, 6135–6140 (2018)
https://www.pnas.org/content/115/24/6135.short
25. J. L. Bao, L. Gagliardi, and D. G. Truhlar, "Self-Interaction Error in Density Functional Theory: An Appraisal", The Journal of Physical Chemistry Letters, 9, 2353–2358 (2018)
https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.8b00242
24. S.-X. Hu, W.-L. Li, J.-B. Lu, J. L. Bao, H. S. Yu, D. G. Truhlar, J. K. Gibson, J. Marcalo, M. Zhou, S. Riedel, W. H. E. Schwarz, and J. Li, “On Upper Limits of Oxidation-States in Chemistry”, Angewandte Chemie International Edition, 57, 3242–3245 (2018)
https://onlinelibrary.wiley.com/doi/full/10.1002/anie.201711450
23. J. L. Bao and D. G. Truhlar, "Variational Transition State Theory: Theoretical Framework and Recent Developments", Chemical Society Review, 46, 7548–7596 (2017)
https://pubs.rsc.org/en/content/articlehtml/2017/cs/c7cs00602k
Note: This review is selected as part of the themed collection "Chemical reaction dynamics" by RSC:
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22. J. L. Bao, Y. Wang, X. He, L. Gagliardi, and D. G. Truhlar, "Multiconfiguration Pair-Density Functional Theory Is Free from Delocalization Error", The Journal of Physical Chemistry Letters, 8, 5616–5620 (2017)
https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.7b02705
21. L. Xing, J. L. Bao (co-corresponding author),* Z. Wang, F. Zhang,* and D. G. Truhlar,* "Degradation of Carbonyl Hydroperoxides in the Atmosphere and in Combustion", Journal of the American Chemical Society, 139, 15821–15835 (2017)
https://pubs.acs.org/doi/abs/10.1021/jacs.7b08297
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20. L. Simon-Carballido, J. L. Bao, T. V. Alves, R. Meana-Pañeda, D. G. Truhlar, and A. Fernandez-Ramos, "Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use to Assess More Approximate Methods", Journal of Chemical Theory and Computation, 13, 3478–3492 (2017)
https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00451
19. J. L. Bao, L. Xing, and D. G. Truhlar, "Dual-Level Method for Estimating Multi-Structural Partition Functions with Torsional Anharmonicity", Journal of Chemical Theory and Computation, 13, 2511–2522 (2017)
https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00232
18. L. Chen, J. L. Bao, X. Dong, D. G. Truhlar, Y. Wang, C. Wang, and Y. Xia, "Aqueous Mg-Ion Battery Based on Polyimide Anode and Prussian Blue Cathode", ACS Energy Letters, 2, 1115–1121 (2017)
https://pubs.acs.org/doi/abs/10.1021/acsenergylett.7b00040
17. B. Long,† J. L. Bao (co-first author),† and D. G. Truhlar, "Reaction of SOâ‚‚ with OH in the Atmosphere", Physical Chemistry Chemical Physics, 19, 8091–8100 (2017)
https://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp00497d
16. J. L. Bao, X. Zhang, X. Xu, and D. G. Truhlar, "Predicting Bond Dissociation Energy and Bond Length for Bimetallic Diatomic Molecules: A Challenge for Electronic Structure Theory", Physical Chemistry Chemical Physics, 19, 5839–5854 (2017)
https://pubs.rsc.org/en/content/articlehtml/2017/cp/c6cp08896a
15. X. Dong, H. Yu, Y. Ma, J. L. Bao, D. G. Truhlar, Y. Wang, and Y. Xia, "All-Organic Rechargeable Battery with Reversibility Supported by "Water-in-Salt" Electrolyte", Chemistry-A European Journal, 23, 2560–2565 (2017)
https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201700063
14. J. L. Bao, S. O. Odoh, L. Gagliardi, and D. G. Truhlar, "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, 13, 616–626 (2017)
https://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b01102
Note: This paper is featured in a virtual issue of the Journal of Chemical Theory and Computation honoring Prof. Truhlar, the Truhlar group and collaborators: https://pubs.acs.org/page/jctcce/vi/truhlar.html
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13. L. Gagliardi, D. G. Truhlar, G. Li Manni, R. K. Carlson, C. E. Hoyer, and J. L. Bao, "Multiconfiguration Pair-Density Functional Theory: A New Way to Treat Strongly Correlated Systems", Accounts of Chemical Research, 50, 66–73 (2017)
https://pubs.acs.org/doi/abs/10.1021/acs.accounts.6b00471
12. J. L. Bao, X. Zhang, and D. G. Truhlar, "Barrierless Association of CFâ‚‚ and Dissociation of Câ‚‚Fâ‚„ by Variational Transition-State Theory and System-Specific Quantum Rice–Ramsperger–Kassel Theory", Proceedings of the National Academy of Sciences U.S.A., 113, 13606–13611 (2016)
https://www.pnas.org/content/113/48/13606.short
11. B. Long, J. L. Bao, and D. G. Truhlar, "Atmospheric Chemistry of Criegee Intermediates: Unimolecular Reactions and Reactions with Water", Journal of the American Chemical Society, 138, 14409–14422 (2016)
https://pubs.acs.org/doi/abs/10.1021/jacs.6b08655
10. J. L. Bao, A. Sand, L. Gagliardi, and D. G. Truhlar, "Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals", Journal of Chemical Theory and Computation, 12, 4274–4283 (2016)
https://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00569
9. J. L. Bao, X. Zhang, and D. G. Truhlar, "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, 18, 16659–16670 (2016)
https://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp02765b
8. J. L. Bao and D. G. Truhlar, "Silane-Initiated Nucleation in Chemically Active Plasma: Validation of Density Functionals, Mechanisms, and Pressure-Dependent Variational Transition State Calculations", Physical Chemistry Chemical Physics, 18, 10097–10108 (2016)
https://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp00816j
7. J. L. Bao, J. Zheng, and D. G. Truhlar, "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, 138, 2690–2704 (2016)
https://pubs.acs.org/doi/abs/10.1021/jacs.5b11938
6. J. L. Bao, P. Sripa, and D. G. Truhlar, "Path-Dependent Variational Effects and Multidimensional Tunneling in Multi-Path Variational Transition State Theory: Rate Constants Calculated for the Reactions of HOâ‚‚ with Tert-Butanol by Including All 46 Paths for Abstraction at C and All Six Paths for Abstraction at O", Physical Chemistry Chemical Physics, 18, 1032–1041 (2016)
https://pubs.rsc.org/en/content/articlehtml/2016/cp/c5cp05780a
5. S. Yuan, J. L. Bao, L. Wang, Y. Xia, D. G. Truhlar, and Y. Wang, "Graphene-Supported Nitrogen and Boron Rich Carbon Layer for Improved Performance of Lithium-Sulfur Batteries Due to Enhanced Chemisorption of Lithium Polysulfides", Advanced Energy Materials, 6, 1501733 (2016)
https://onlinelibrary.wiley.com/doi/full/10.1002/aenm.201501733
4. A. Galano, L. Muñoz-Rugeles, J. R. Alvarez-Idaboy, J. L. Bao, and D. G. Truhlar, "Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants", The Journal of Physical Chemistry A, 120, 4634–4642 (2016)
https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b07662
3. J. L. Bao, R. Meana-Pañeda, and D. G. Truhlar, "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 (2015)
https://pubs.rsc.org/en/content/articlehtml/2015/sc/c5sc01848j
2. J. L. Bao, P. Seal, and D. G. Truhlar, “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, 17, 15928–15935 (2015)
https://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp01979f
1. J. L. Bao, H. S. Yu, K. Duanmu, M. A. Makeev, X. Xu, and D. G. Truhlar, "Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals", ACS Catalysis, 5, 2070–2080 (2015)