2019-2021

1284. “Direct Coherent Switching with Decay of Mixing for Intersystem Crossing Dynamics of Thioformaldehyde: The Effect of Decoherence,” L. Zhang, Y. Shu, S. Sun, and D. G. Truhlar, Journal of Chemical Physics, accepted Feb. 11, 2021. Manuscript #JCP20-AR-QDAB2020-04533

1283. “Spin-Orbit Coupling Changes the Identity of the Hyper-Open-Shell Ground State of Ce⁺, and the Bond Dissociation Energy of CeH⁺ Proves to be Challenging for Theory,” J. Ning and D. G. Truhlar, Journal of Chemical Theory and Computation, accepted Jan. 20, 2021. Manuscript ID: ct-2020-011244

1282. “Potential Energy Surfaces for High-Energy N + O₂ Collisions,” Z. Varga, Y. Liu, J. Li, Y. Paukku, H. Guo, and D. G. Truhlar, Journal of Chemical Physics, accepted Jan. 20, 2021. MS #JCP20-AR-04854.

1281. “Analytic Gradients for Multiconfiguration Pair-Density Functional Theory with Density Fitting: Development and Application to Geometry Optimization in the Ground and Excited States,” T. R. Scott, M. S. Oakley, M. R. Hermes, A. M. Sand, R. Lindh, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Physics 154, 074108/1–9 (2021).

DOI: http://doi.org/10.1063/5.0039258

1280. “Anionic Oxygen Redox in the High-Lithium Material Li₈SnO₆,” N. Luo, Z. Hou, C. Zheng, Y. Zhang, A. Stein, S. Huang, and D. G. Truhlar, Chemistry of Materials 33, 834-844 (2021).

DOI: http://doi.org/10.1021/acs.chemmater.0c03259
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-SVRHENBMVFNVHDMNQAZV

1279. “Permutationally Restrained Diabatization by Machine Intelligence,” Y. Shu, Z. Varga, A. G. S. de Oliveira-Filho, and D. G. Truhlar, Journal of Chemical Theory and Computation 17, 1106-1116 (2021).

DOI: http://doi.org/acs.jctc.0c01110

1278. “Unexpected “Spontaneous” Evolution of Catalytic, MOF-Supported Single Cu(II) Cations to Catalytic, MOF-Supported Cu(0) Nanoparticles,” Y. Yang, X. Zhang, S. Kanchanakungwankul, Z. Lu, H. Noh, Z. Syed, O. Farha, D. G. Truhlar, and J. Hupp, Journal of the American Chemical Society 142, 21169-21177 (2020).

DOI: http://doi.org/10.1021/jacs.0c10367

1277. “Intrastrand Photolesion Formation in Thiosubstituted DNA: A Case Study for Multireference Methods,” E. Vos, T. Scott, J. González-Vázquez, I. Corral, D. G. Truhlar, and L. Gagliardi, Journal of Physical Chemistry A 124, 10422-10433 (2020)

DOI: http://dx.doi.org/ 10.1021/acs.jpca.0c06814 (Emily A. Carter Festschrift Virtual Special Issue)

1276. "A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory," R. Pandharkar, M. Hermes, D. G. Truhlar, and L. Gagliardi, Journal of Physical Chemistry Letters 11, 10158-10163 (2020).

DOI: http://dx.doi.org/10.1021/acs.jpclett.0c02956

1275 “Compressed-State Multi-State Pair-Density Functional Theory,” J. J. Bao, C. Zhou, and D. G. Truhlar, Journal of Chemical Theory and Computation 16, 7444-7452 (2020).

DOI: http://doi.org/10.1021/acs.jctc.0c00908

1274. “Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium–Ligand Bonds,” J. L. Bao, B. K. Welch, I. S. Ulusoy, X. Zhang, X. Xu, A. K. Wilson, and D. G Truhlar, Journal of Physical Chemistry A 124, 9757-9770 (2020).

DOI: http://doi.org/10.1021/acs.jpca.0c06519
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1273. “Multiconfigurational Effects on the Density Coherence,” D. Zhang and D. G. Truhlar, Journal of Chemical Theory and Computation 16, 6915-6925 (2020).

DOI: http://doi.org/10.1021/acs.jctc.0c00903

1272. "Copper-Zirconia Interfaces in MOF UiO-66 Enable Selective Catalytic Hydrogenation of CO2 to Methanol," Y. Zhu, J. Zheng, J. Ye, Y. Cui, K. Koh, L. Kovarik, D. M. Camaioni, J. Fulton, D. G. Truhlar, M. Neurock, C. J. Cramer, O. Y. Gutiérrez, and J. A. Lercher, Nature Communications 11, 5849/1–11 (2020). (open access)

DOI: http://doi.org/ 10.1038/s41467-020-19438-w

1271. “Diabatization by Machine Intelligence,” Y. Shu and D. G. Truhlar, Journal of Chemical Theory and Computation 16, 6456-6464 (2020).

DOI: http://doi.org/10.1021/acs.jctc.0c00623
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1270. “Magnetic Coupling in a Tris-hydroxo-Bridged Chromium Dimer Occurs Through Ligand Mediated Superexchange in Conjunction with Through- Space Coupling,” by P. Sharma, D. G. Truhlar, and L. Gagliardi, Journal of the American Chemical Society 142, 16644–16650 (2020).

DOI: http://doi.org/10.1021/jacs.0c06399

1269. “Low-Pressure Limit of Competitive Unimolecular Reactions,” R. M. Zhang, X. Xu, and D. G. Truhlar, Journal of the American Chemical Society 142, 16064-16071 (2020).

DOI: http://doi.org/10.1021/jacs.0c07692
This work was featured in a JACS spotlight: “New Insights into What Determines the Rate of A Chemical Reaction,” A. Hellemans, Journal of the American Chemical Society 142, 16512 (2020). http://doi.org/10.1021/jacs.0c10087
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1268. “Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal–Organic Frameworks,” M. Mandal, C. J. Cramer, D. G. Truhlar, J. Sauer, L. Gagliardi, ACS Catalysis 10, 10051-10059 (2020).

DOI: http://doi.org/10.1021/acscatal.0c02300

1267. “Unmasking Static Correlation Error in Hybrid Kohn-Sham Density Functional Theory,” D. Zhang and D. G. Truhlar, Journal of Chemical Theory and Computation 16, 5432-5440 (2020).

DOI: http://doi.org/10.1021/acs.jctc.0c00585
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-TVK6KTCGZCD2PTMXGIHK

1266. “Many-Body Permutationally-Invariant-Polynomial Neural-Network Potential Energy Surface for N₄,” J. Li, Z. Varga, D. G. Truhlar, and H. Guo, Journal of Chemical Theory and Computation 16, 4822-4832 (2020).

DOI: http://doi.org/10.1021/acs.jctc.0c00430
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1265. “Salt-Rich Solid Electrolyte Interphase for Safer High-Energy-Density Li Metal Batteries with Limited Li Excess," S. Yuan, J. L. Bao, N. Wang, X. Zhang, Y.-G. Wang, D. G. Truhlar, and Y. Xia, Chemical Communications 56, 8257-8260 (2020).

DOI: http://doi.org/10.1039/D0CC02481C

1264. “Calculating and Characterizing the Charge Distributions in Solids,” I. Choudhuri and D. G. Truhlar, Journal of Chemical Theory and Computation 16, 5884−5892 (2020).

DOI: http://doi.org/10.1021/acs.jctc.0c00440

1263. “Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory,” D. Zhang and D. G. Truhlar, Journal of Chemical Theory and Computation 16, 4416-4428 (2020).

DOI: http://doi.org/10.1021/acs.jctc.0c00518
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1262. “Semiglobal Diabatic Potential Energy Matrix for the N–H Photodissociation of Methylamine,” K. A. Parker and D. G. Truhlar, Journal of Chemical Physics 152, 244309/1-16 (2020).

DOI: http://doi.org/10.1063/5.0008647

1261. “Pilgrim: A Thermal Rate Constant Calculator and a Chemical Kinetics Simulator,” D. Ferro-Costas , D. G. Truhlar, and A. Fernández-Ramos, Computer Physics Communications 256, 107457/1–33 (2020).

DOI: http://doi.org/10.1016/j.cpc.2020.107457

1260. “Time-Derivative Couplings for Self-Consistent Electronically Nonadiabatic Dynamics,” Y. Shu, L. Zhang, S. Sun, and D. G. Truhlar, Journal of Chemical Theory and Computation 16, 4098-4106 (2020).

DOI: http://doi.org/10.1021/acs.jctc.0c00409

1259. “Relationships Between Orbital Energies, Optical and Fundamental Gaps, and Exciton Shifts in Approximate Density Functional Theory and Quasiparticle Theory,” Y. Shu and D. G. Truhlar, Journal of Chemical Theory and Computation 16, 4337-4350 (2020).

DOI: http://doi.org/10.1021/acs.jctc.0c00320
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-JYYZBXFCZS8DP4QUBXGQ

1258. “Analytic Gradients for State-Average Multiconfiguration Pair-Density Functional Theory,” T. R. Scott, M. R. Hermes, A. M. Sand, M. S. Oakley, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Physics 153, 014106/1–12 (2020).

DOI: http://doi.org/10.1063/5.0007040

1257. “Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni,” L. Chen, J. Ye, Y. Yang, P. Yin, H. Feng, C. Chen, X. Zhang, M. Wei, and D. G. Truhlar, ACS Catalysis 10, 7240-7239 (2020).

DOI: http://doi.org/10.1021/acscatal.0c01441
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-Z4NYHZVMTZUBFP2GQUJC

1256. “Multi-State Pair-Density Functional Theory,” J. J. Bao, C. Zhou, Z. Varga, S. Kanchanakungwankul, L. Gagliardi, and D. G. Truhlar, Faraday Discussions 224, 348-372 (2020).

Preprint of originally submitted version available at arXiv:2003.06744.
DOI: http://doi.org/10.1039/D0FD00037J

1255. “NWChem: Past, Present, and Future,” E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. Aquino, R. Atta-Fynn, J. Autschbach, N. Baumann,1 D. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Brabec, E. Cau¨et, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande,1 K. Glaesemann,1 J. Hammond, V. Helms, E. Hermes, S. Hirata, M. Jacquelin,2 L. Jensen, B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, S. Krishnamoorthy,1 M. Krishnan, Z. Lin, R. D. Lins, A. Logsdail, K. Lopata, W. Ma, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, J. A. Nichols, P. Nichols, J. Nieplocha,1 A. Otero de la Roza, B. Palmer,1 A. Panyala, T. Pirojsirikul, B. Peng,1 R. Peverati, J. Pittner, L. Pollack, P. Sadayappan, D. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. Thomas,1 V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, A. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison, Journal of Chemical Physics 152, 184102/1-26. (This article is part of the JCP Special Topic on Electronic Structure Software.)

DOI: http://doi.org/10.1063/5.0004997

1254. “Photogenerated Charge Separation in a CdSe Nanocluster Encapsulated in a Metal-Organic Framework for Improved Photocatalysis,” I. Choudhuri and D. G. Truhlar. Journal of Physical Chemistry C 124, 8504-8513 (2020).

DOI: http://doi.org/10.1021/acs.jpcc.0c00007
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1253. “Implementation of Coherent Switching with Decay of Mixing into the SHARC Program,” Y. Shu, L. Zhang, S. Mai, S. Sun, L. González, and D. G. Truhlar, Journal of Chemical Theory and Computation 16, 3464–3475 (2020).

DOI: http://doi.org/10.1021/acs.jctc.0c00112
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-2RNM3DN6ZTDYNEJ66VGX

1252. “M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases,” B. Janesko, P. Verma, G. Scalmani, M. Frisch, and D. G. Truhlar, Journal of Physical Chemistry Letters 11, 3045-3050 (2020).

DOI: http://doi.org/10.1021/acs.jpclett.0c00549
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1251. “Improved Predictive Tools for Structural Properties of Metal Organic Frameworks,” I. Choudhuri and D. G. Truhlar, Molecules, 25, 1552/1-12 (2020). (Special Issue: "25th Anniversary of Molecules—Recent Advances in Computational and Theoretical Chemistry”)

DOI: http://doi.org/10.3390/molecules25071552

1250. “Extended Separated-Pair Approximation for Transition Metal Potential Energy Curves,” S. J. Li, L. Gagliardi, and D. G. Truhlar, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Physics 152, 124118/1-12 (2020).

DOI: http://doi.org/10.1063/5.0003048
Request for personal use: 1250.pdf

1249. “The Valence and Rydberg States of Dienes,” J. Ning and D. G. Truhlar, Physical Chemistry Chemical Physics 22, 6176-6183 (2020).

DOI: http://doi.org/10.1039/c9cp06952f
Request for personal use: 1249.pdf

1248. “Water Catalysis of the Reaction of Methanol with OH Radical in the Atmosphere is Negligible,” J. Wu, L. G. Gao, Z. Varga, X. Xu, W. Ren, D. G Truhlar, Angewandte Chemie International Edition 59, 10826-10830 (2020). (“Very Important Paper”)

DOI: http://doi.org/10.1002/anie.202001065

1247. “Direct Dynamics of a Large Complex Hydrocarbon Reaction System: The Reaction of OH with exo-Tricyclodecane (the Main Component of Jet Propellant-10),” J. Wu, L. G. Gao, H. Ning, W. Ren, D. G. Truhlar, Combustion and Flame 216, 82-91 (2020).

DOI: http://doi.org/10.1016/j.combustflame.2020.02.019

1246. “Status and Challenges of Density Functional Theory,” P. Verma and D. G. Truhlar, Trends in Chemistry 2, 3302-318 (2020). (Feature Review –First Anniversary Issue: Laying the Groundwork for the Future)

DOI: http://doi.org/10.1016/j.trechm.2020.02.005
PDF: 1246.pdf

1245. “Conservation of Angular Momentum in Direct Nonadiabatic Dynamics,” Y. Shu, L. Zhang, Z. Varga, K. A. Parker, S. Kanchanakungwankul, S. Sun, and D. G. Truhlar, Journal of Physical Chemistry Letters 11, 1135-1140 (2020).

DOI: http://doi.org/10.1021/acs.jpclett.9b03749

1244. “Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange,” S. Stoneburner, D. G. Truhlar, and L. Gagliardi, Journal of Physical Chemistry A 124, 1187-1195 (2020).

DOI: http://doi.org/10.1021/acs.jpca.9b10772

1243. “Anharmonic Kinetics of the Cyclopentane Reaction with Hydroxyl Radical,” J. Wu, L. G. Gao, W. Ren, and D. G. Truhlar, Chemical Science 11, 2511-2523 (2020).

DOI: http://doi.org/10.1039/C9SC05632G

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. 117, 5610-5616 (2020).

DOI: http://doi.org/10.1073/pnas.1920018117

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. 117, 2294-2301 (2020).

DOI: http://doi.org/10.1073/pnas.1913699117

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 139, 30/1-30 (2020). (Festschrift in honor of Fernando R. Ornellas)

DOI: http://doi.org/10.1007/s00214-019-2539-6
Free view-only link: http://rdcu.be/b7XPh

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
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1238. “Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals,” 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
Request for personal use: 1237.pdf

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 12, 722-725 (2020).

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

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, 107/1-11 (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
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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
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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
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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, 4804-4815 (2019).

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 96, 1671-1675 (2019).

DOI: http://doi.org/10.1021/acs.jchemed.8b01044
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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
Request for personal use: 1221.pdf

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 (2019). Corrigendum: 58, 12574 (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
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
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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
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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). (This paper was selected for the JPC Virtual Issue on New Tools and Methods in Physical Chemistry Research. The virtual issue was published on June 4, 2020, and it highlights work on new tools and methods published in J. Phys. Chem. over the previous two years.)

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
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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
Preprint available at: arXiv:1808.06273.
Selected for the themed collection Most Popular 2018-2019 Physical and Theoretical Chemistry Articles: https://pubs.rsc.org/en/journals/articlecollectionlanding?sercode=sc&themeid=02ec2dec-e7e7-4d78-8411-7afb634a771a

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