2019-2020

1242. “Association of Cl with C₂H₂ by unified variable-reaction-coordinate and reaction-path variational transition state theory,” L. Zhang, D. G. Truhlar, and S. Sun, Proceedings of the National Academy of Sciences U.S.A., submitted Nov. 13, 2019; revised version submitted Dec. 9, 2019. PNAS MS#2019-20018P. Final files submitted on Jan. 3, 2020.

1241. “M06-SX Screened-Exchange Density Functional for Chemistry and Solid-State Physics, Y. Wang, P. Verma, L. Zhang, Y. Li, Z. Liu, D. G. Truhlar, and X. He, Proceedings of the National Academy of Sciences U.S.A., accepted Dec. 20, 2019. PNAS MS#2019-13699. Proofs arrived on Jan. 3, 2020.

1240. “Scaling Exchange and Correlation in the On-Top Density Functional of Multi-Configuration Pair-Density Functional Theory: Effect on Electronic Excitation Energies and Bond Energies,” by D. Presti, J. Kadlec, D. G. Truhlar, and L. Gagliardi, Theoretical Chemistry Accounts, accepted Dec. 18, 2019. Manuscript TCAC-D-19-00325 (Festschrift in honor of Fernando R. Ornellas)

1239. “Multistructural Anharmonicity Controls the Radical Generation Process in Biofuel Combustion, L. Xing, Z. Wang, and D. G. Truhlar, Journal of the American Chemical Society 141, 18531-18543 (2019).

DOI: http://doi.org/10.1021/jacs.9b09194
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-9V3FdTspdpIi6emMmrhy

1238. “Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals,” by A. M. Sand, K. M. Kidder, D. G. Truhlar, and L. Gagliardi, Journal of Physical Chemistry A 123, 9809-9817 (2019).

DOI: http://doi.org/10.1021/acs.jpca.9b08134

1237. “Full-dimensional Three-State Potential Energy Surfaces and State Couplings for Photodissociation of Thiophenol,” L. Zhang, D. G. Truhlar, and S. Sun, Journal of Chemical Physics 151, 154306 (2019).

DOI: http://doi.org/10.1063/1.5124870

1236. “Multistep Reaction Pathway for CO₂ Reduction on Hydride-Capped Si Nanosheets,” L. Xia, X. Liao, Q. He, H. Wang, Y. Zhao, and D. G. Truhlar, ChemCatChem, accepted Sept. 26, 2019.

DOI: http://doi.org/10.1002/cctc.201901105R1

1235. “The Effects of Active Site and Support on Hydrogen Elimination over Transition-Metal-Functionalized Yttria-Decorated Metal–Organic Frameworks,” B. Yang, K. Sharkas, L. Gagliardi, and D. G. Truhlar, Catalysis Science and Technology 9, 7003-7015 (2019).

DOI: http://doi.org/10.1039/C9CY01069F

1234. “On-Top Ratio for Atoms and Molecules,” R. K. Carlson, D. G. Truhlar, and L. Gagliardi, Journal of Physical Chemistry A 123, 8294-8304 (2019).

DOI: http://doi.org/10.1021/acs.jpca.9b04259

1233. “Computational Studies of Photocatalysis with Metal-Organic Frameworks,” X.-P. Wu, I. Choudhuri, and D. G. Truhlar, Energy & Environmental Materials 2, 251-263 (2019). (free access)

DOI: http://doi.org/10.1002/eem2.12051

1232. “Methane Functionalization by an Ir(III) Catalyst Supported on a Metal-Organic Framework: An Alternative Explanation of Steric Confinement Effects,” B. Yang, X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Theoretical Chemistry Accounts 138, 107 (2019).

DOI: http://doi.org/10.1007/s00214-019-2498-y
free read-only link: https://rdcu.be/bPumF

1231. “Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals,” J. J. Bao and D. G. Truhlar, Journal of Chemical Theory and Computation 15, 5308-5318 (2019).

DOI: http://doi.org/10.1021/acs.jctc.9b00535

1230. “Direct Diabatization and Analytic Representation of Coupled Potential Energy Surfaces and Couplings for the Reactive Quenching of the Excited ²Σ⁺ State of OH by Molecular Hydrogen,” Y. Shu, J. Kryven, A. G. S. de Oliveira-Filho, L. Zhao, G.-L. Song, S. L. Li, R. Meana-Pañeda, B. Fu, J. M. Bowman, and D. G. Truhlar, Journal of Chemical Physics 151, 104311/1-25 (2019).

DOI: http://doi.org/10.1063/1.5111547
Accepted Manuscript: Available as PDF file

1229. “Quantum Effects on H₂ Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving,” L. G. Gao, R. M. Zhang, X. Xu, and D. G. Truhlar, Journal of the American Chemical Society 134, 13635-13642.

DOI: http://doi.org/10.1021/jacs.9b06506
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-zWKAFqKz3fBcVqMbiqmA

1228. “Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium-Sulfur Battery Research,” Q. He, X. Liao, L. Xia, Z. Li, H. Wang, Y. Zhao, and D. G. Truhlar, Journal of Physical Chemistry C 123, 20737-20747 (2019).

DOI: http://doi.org/10.1021/acs.jpcc.9b05235
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-5WHXd7yY9i9CcUJkJarn

1227. “A Versatile Single-Ion Electrolyte with Grotthuss-like Li Conduction Mechanism for Dendrite-Free Li Metal Batteries,” S. Yuan, J. L. Bao, J. Wei, Y. Xia, D. G. Truhlar, and Y. Wang, Energy & Environmental Science 12, 2741-2750 (2019).

DOI: http://doi.org/10.1039/C9EE01473J

1226. “Nature of the 1¹B_u and 2¹A_g Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness,” S. S. Dong, L. Gagliardi, and D. G. Truhlar, Journal of Chemical Theory and Computation 15, 4591-4601 (2019).

DOI: http://doi.org/10.1021/acs.jctc.9b00549
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-WKDyzckNCAadR7HXUZWB

1225. “M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications,” P. Verma, B. G. Janesko, Y. Wang, X. He, G. Scalmani, M. J. Frisch, and D. G. Truhlar, Journal of Chemical Theory and Computation 15, 4804-3815 (2019).

DOI: http://doi.org/10.1021/acs.jctc.9b00411
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-XgM8fvUuYEdZGapTNUTm

1224. “Dispersion Forces – Neither Fluctuating Nor Dispersing,” D. G. Truhlar, Journal of Chemical Education 96, 1671-1675 (2019).

DOI: http://doi.org/10.1021/acs.jchemed.8b01044
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-ygReP6Yd3C2mQzBPzvEq

1223. “OpenMolcas: From Source Code to Insight,” I. F. Galván, M. Vacher, A. Alavi, C. Angeli, J. Autschbach, J. J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. González, G. Grell, M. Guo, C. E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovačević, E. Källman, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J. P. Malhado, P. A. Malmqvist, P. Marquetand, S. A. Mewes, J. Norell, M. Olivucci, , M. Oppel, Q. M. Phung, K. Pierloot, F. Plasser, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, C. Stein, L. K. Sørensen, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, P.-O. Widmark, S. Wouters, A. Zech, J. P. Zobel, and R. Lindh, OpenMolcas: From Source Code to Insight, Journal of Chemical Theory and Computation 15, 5925-5964 (2019).

DOI: http://doi.org/10.1021/acs.jctc.9b00532
Also available online (ChemRxiv) at doi.org/10.26434/chemrxiv.8234021

1222. “HLE17: An Efficient Way to Predict Band Gaps of Complex Materials,” I. Choudhuri and D. G. Truhlar, Journal of Physical Chemistry C 123, 17416-17424 (2019).

DOI: http://doi.org/10.1021/acs.jpcc.9b04683
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-PWkdapbu8xMAKWbNfxMy

1221. “State-Interaction Pair Density Functional Theory for Locally Avoided Crossings of Potential Energy Surfaces in Methylamine,” C. Zhou, L. Gagliardi, and D. G. Truhlar, Physical Chemistry Chemical Physics 21, 13486-13493 (2019).

DOI: http://doi.org/10.1039/C9CP02240F

1220. “Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems,” X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Journal of Chemical Theory and Computation 15, 4208-4217 (2019).

DOI: http://doi.org/10.1021/acs.jctc.9b00274
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-Kxh6UtZYi2EiNeSI5GiH

1219. “Selective Methane Oxidation to Methanol on Cu-oxo Dimers Stabilized by Zirconia Nodes of NU-1000 Metal–Organic Framework,” J. Zheng, J. Ye, M. A. Ortuño, J. L. Fulton, O. Y. Gutiérrez, D. M. Camaioni, R. K. Motkuri, Z. Li, T. E. Webber, B. L. Mehdi, N. D. Browning, R. L. Penn, O. K. Farha, J. T. Hupp, D. G. Truhlar, C. J. Cramer, and J. A. Lercher, Journal of the American Chemical Society 141, 8292-9304 (2019).

DOI: http://doi.org/10.1021/jacs.9b02902

1218. “Orbitals and Interpretation of Photoelectron Spectroscopy Experiments and (e,2e) Ionization Experiments,” D. G. Truhlar, P. C. Hiberty, S. Shaik, M. S. Gordon, and D. Danovich, Angewandte Chemie International Edition 58, 12332-12338 (2109). (Essay)

DOI: http://doi.org/10.1002/anie.201904609

1217. “Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid Functionalized Metal–Organic Frameworks," K.-i. Otake, J. Ye, M. Mandal, T. Islamoglu, C. T. Buru, J. T. Hupp, M. Delferro, D. G. Truhlar, C. J. Cramer, and O. K. Farha, ACS Catalysis 9, 5383-5390 (2019).

DOI: http://doi.org/10.1021/acscatal.9b01043

1216. “Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe-2S] Systems,” D. Presti, S. J. Stoneburner, D. G. Truhlar, and L. Gagliard, Journal of Physical Chemistry C 123, 11899-11907 (2019).

DOI: http://doi.org/10.1021/acs.jpcc.9b00222
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-aDs3xvn8r24MYAffDdwU

1215. “Rapid Unimolecular Reaction of Stabilized Criegee Intermediates and Implications for Atmospheric Chemistry,” B. Long, J. L. Bao, and D. G. Truhlar, Nature Communications 10, 2003/1-8 (2019).

DOI: http://doi.org/10.1038/s41467-019-09948-7
free read-only link: https://rdcu.be/bzLhP

1214. “Kinetics of the Toluene Reaction with OH Radical,” R. M. Zhang, X. Xu, and D. G. Truhlar, Research, 2019, 5373785/1-19 (2019). (Research is the first journal in the Science Partner Journal (SPJ) program and is the official journal of the China Association for Science and Technology (CAST).) (Open access)

DOI: https://doi.org/10.34133/2019/5373785

1213. "Dual Lithiophilic Structure for Uniform Lithium Deposition," S. Yuan, J. L. Bao, C. Li, Y. Xia , D. G. Truhlar, and Y. Wang, ACS Applied Materials & Interfaces 11, 10616-10623 (2019).

DOI: http://doi.org/10.1021/acsami.8b19654

1212. “Heats of Adsorption of N₂, CO, Ar, and CH₄ Versus Coverage on the Zr-Based MOF NU-1000: Measurements and DFT Calculations,” G. Vissers, W. Zhang, O. E. Vilches, W.-G. Liu, H. S. Yu, D. G. Truhlar, and C. T. Campbell, Journal of Physical Chemistry A 123, 6586-6591 (2019).

DOI: http://doi.org/10.1021/acs.jpcc.8b12263

1211. “State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound,” S. S. Dong, K. B. Huang, L. Gagliardi, and D. G. Truhlar, Journal of Physical Chemistry A 123, 2100-2106 (2019). (published as part of The Journal of Physical Chemistry virtual special issue “Leo Radom Festschrift”)

DOI: http://doi.org/10.1021/acs.jpca.9b01301

1210. “Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces,” C. Zhou, L. Gagliardi, and D. G. Truhlar, Journal of Physical Chemistry A 123, 3389-3394 (2019).

DOI: http://doi.org/10.1021/acs.jpca.8b12479
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-UnuwbpNRrt9hYyWr9U9e

1209. “Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins,” M. del Carmen Marín, L. De Vico, S. S. Dong, L. Gagliardi, D. G. Truhlar, and M. Olivucci, Journal of Chemical Theory and Computation 15, 1915-1923 (2019).

DOI: http://doi.org/10.1021/acs.jctc.8b01069

1208. “Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory,” J. J. Bao, L. Gagliardi, and D. G. Truhlar, Journal of Physical Chemstry Letters 10, 799-805 (2019).

DOI: http://doi.org/10.1021/acs.jpclett.8b03846
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-zTJj9hkzwVY4JcjSHm3f

1207. “Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties,” P. Verma, Y. Wang, S. Ghosh, X. He, and D. G. Truhlar, Journal of Physical Chemistry A 123, 2966-2990 (2019).

DOI: http://doi.org/10.1021/acs.jpca.8b11499

1206. “Effective Electrochemical Charge Storage in the High-Lithium Compound Li₈ZrO₆,” N. Tran, B. D. Spindler, A. Yakovenko, K. M. Wiaderek, K. W. Chapman, S. Huang, W. H. Smyrl, D. G. Truhlar, A. Stein, ACS Applied Energy Materials 2, 1274-1287 (2019).

DOI: http://doi.org/10.1021/acsaem.8b01819

1205. “Vibrational Energy Transfer and Collision-Induced Dissociation in O + O₂ Collisions,” M. S. Grover, T. E. Schwartzentruber, Z. Varga, and D. G. Truhlar, Journal of Thermophysics and Heat Transfer 33, 797-807 (2019).

DOI: http://doi.org/10.2514/1.T5551

1204. “Kinetics of the Strongly Correlated CH₃O + O₂ Reaction: The Importance of Quadruple Excitations in Atmospheric and Combustion Chemistry,” B. Long, J. L. Bao, and D. G. Truhlar, Journal of the American Chemical Society 141, 611-617 (2019).

DOI: http://doi.org/10.1021/jacs.8b11766
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-Z2nnuhD3MN9kXfZncKXn

1203. “Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory,” P. Sharma, V. Bernales, D. G. Truhlar, and L. Gagliardi, Journal of Physical Chemistry Letters 10, 75-81 (2019).

DOI: http://doi.org/10.1021/acs.jpclett.8b03277

1202. “Is the Inversion of Phosphorus Trihalides (PF₃, PCl₃, PBr₃, and PI₃) a Diradical Process?” Z. Varga, P. Verma, and D. G. Truhlar, Journal of Physical Chemstry A 123, 301-312 (2019).

DOI: http://doi.org/10.1021/acs.jpca.8b11103
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-g2Arhde36tHCDW88ZxyZ

1199. “Density Matrix Renormalization Group Pair-Density Functional Theory (DMRG-PDFT): Singlet-Triplet Gaps in Polyacenes and Polyacetylenes,” P. Sharma, V. Bernales, S. Knecht, D. G. Truhlar, and L. Gagliardi, Chemical Science 10, 1716-1723 (2019).

DOI: http://doi.org/10.1039/C8SC03569E

1187. “Metal Doping in Cerium Metal-Organic Frameworks for Visible-Response Water Splitting Photocatalysts,” X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Journal of Chemical Physics 150, 041701/1-8 (2019). (special issue on Interfacial Electrochemistry and Photo(electro)catalysis)

DOI: http://doi.org/10.1063/1.5043538
Final accepted version: Available as PDF file