2019-2020

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, accepted July 1, 2020. Manuscript ID: ct-2020-004305. 

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, online as Advance Aryicle.

1264.  “Calculating and Characterizing the Charge Distributions in Solids,” I. Choudhuri and D. G. Truhlar, Journal of Chemical Theory and Computation, online as Just Accepted Manuscript.

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, online as article ASAP.

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). 

1261.  “Pilgrim: A Thermal Rate Constant Calculator and a Chemical Kinetics Simulator,” D. Ferro-Costas , D. G. Truhlar, and A. Fernandez-Ramos, Computer Physics Communications, accepted June 8, 2020. Ms. Ref. No.:  COMPHY-D-20-00180R2

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, online as Article ASAP.

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, online as Article ASAP.

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, accepted May 28, 2020. MS #JCP20-AR-00780

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).

1256. “Multi-State Pair-Density Functional Theory,” J. J. Bao, C. Zhou, Z. Varga, S. Kanchanakungwankul, L. Gagliardi, and D. G. Truhlar, Faraday Discussions, online as of May 7, 2020 as Accepted Manuscript (see DOI below). This paper will be presented at the discussion on New Horizons in Density Functional Theory, which has been converted to virtual conference on September 2-4 (with details to be announced on their web site). Manuscript ID: FD-ART-03-2020-000037.R1.

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.) 

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).

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).

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).

1251. “Improved Predictive Tools for Structural Properties of Metal Organic Frameworks,” I. Choudhuri and D. G. Truhlar, Molecules, 25, 1952/1-12 (2020).  (Special Issue: "25th Anniversary of Molecules—Recent Advances in Computational and Theoretical Chemistry”) 

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

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

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, page numbers to be assinged (2020). (“Very Important Paper”) 

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).

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)

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).

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).

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).

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).

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).

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)

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).

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).

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).

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).

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).

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).

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)

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).

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).

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).

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.

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).

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). 

1226. “Nature of the 11Bu and 21Ag 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).

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).

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

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). 

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).

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).

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).

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).

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). (Essay)

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). 

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).

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).

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)

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).

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).

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”)

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).

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).

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).

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.)

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).

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).

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).

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).

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).

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).

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)