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

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

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

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

(This paper is featured as part of the themed collection for computational chemistry by Nature Communication:

https://www.nature.com/collections/gcijejjahe

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 + O2 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 

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

(This review is selected as part of the themed collection "Chemical reaction dynamics" by RSC:

 https://pubs.rsc.org/no/journals/articlecollectionlanding?sercode=cs&themeid=6140b7fc-754c-4dd6-b7ae-2cca0802adf5

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 

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 SO2 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

(This paper is featured in a virtual issue of Journal of Chemical Theory and Computation honoring Prof. Truhlar, the Truhlar group and collaborators: https://pubs.acs.org/page/jctcce/vi/truhlar.html)

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 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 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 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, 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)

https://pubs.acs.org/doi/abs/10.1021/cs501675t

Lucas Bao Theory Group, Department of Chemistry, Boston College
Merkert Center, 2609 Beacon Street Chestnut Hill, MA 02467-3860