2019

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, accepted Aug. 7, 2019. Manuscript Number: JCP19-AR-02038

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, accepted Aug. 1, 2019. Manuscript ID: ja-2019-06506f

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, Yan Zhao, and D. G. Truhlar, Journal of Physical Chemistry, accepted July 23, 2019; proofs arrived Aug. 1, 2019. Manuscript ID: jp-2019-052355

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, online as Advance article.

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, online as Article ASAP.

DOI: http://doi.org/10.1021/acs.jctc.9b00549

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, accepted July 11, 2019. Manuscript ID: ct-2019-00411b

DOI: http://doi.org/10.1021/acs.jctc.9b00411
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1224. “Dispersion Forces – Neither Fluctuating Nor Dispersing,” D. G. Truhlar, Journal of Chemical Education, accepted July 8, 2019. Manuscript number: ed-2018-01044g

DOI: http://doi.org/10.1021/acs.jchemed.8b01044

1223. 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, E. Källman, S. Keller, S. Knecht, G. Kovacevic, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J. P. Malhado, P. Å. 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, L. K. SÃ¸rensen, C. Stein, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, P.-O. Widmark, S. Wouters, J. P. Zobel, and R. Lindh, OpenMolcas: From Source Code to Insight, Journal of Chemical Theory and Computation, submitted by RL on May 31, 2019. Manuscript no. ct-2019-00532s.

Available online (ChemRxiv) at http://doi.org/10.26434/chemrxiv.8234021.v1

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

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

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, Angwandte Chemie International Edition, online as Accepted Article on May 12, 2019. (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
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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

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

1207. “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, published online as Article in advance on AIAA's Aerospace Research Central site on 18 February 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 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