2019-2023

1338. “Electronic Excitation of Ortho-Fluorothiophenol Electronic Excitation of Ortho-Fluorothiophenol,” J. Ning and D. G. Truhlar, Journal of Physical Chemistry A, accepted Jan. 16, 2023. Manuscript ID: jp-2022-086746. (Virtual Special Issue Honoring Michael R. Berman)

1337. “Elucidating the Photodissociation Fingerprint and Quantifying the Determination of Organic Hydroperoxides in Gas-Phase Autoxidation,” Z. Hu, Q. Di, B. Liu, Y. Li, Y. He, Q. Zhu, Q. Xu, P. Dagaut, N. Hansen, S. M. Sarathy, L. Xing, D. G. Truhlar, and Z. Wang, Proceedings of the National Academy of Sciences U.S.A., approved for publication on Jan. 12, 2023. MS#2022-20131

1336.  “Decoherence and its Role in Electronically Nonadiabatic Dynamics,” Y. Shu and D. G. Truhlar, Journal of Chemical Theory and Computation 19, 380-395 (2022). (invited perspective article) (openly available to all readers under the terms of the CCBYNCND4_0 license) PubMed Central ID Number (PMCID#): PMC9878713 

1335. “Performance of Screened-Exchange Functionals for Band Gaps and Lattice Constants of Crystals,” C. Zhang, P. Verma, J. Wang, Y. Liu, X. He, Y. Wang, D. G. Truhlar, and Z. Liu, Journal of Chemical Theory and Computation 19, 311-323 (2023). 

1334. “Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions,” W. Chen, P. Zhang, D. G. Truhlar, J. Zheng, and X. Xu, Journal of Chemical Theory and Computation 18, 7671-7682 (2022). 

1333. “Application of Multiconfiguration Pair-Density Functional Theory to the Diels-Alder Reaction,” E. C. Mitchell, T. R. Scott, J. J. Bao, and D. G. Truhlar, Journal of Physical Chemistry A 126, 8834-8843 (2022). (part of virtual special issue “Vincenzo Barone Festschrift”)

1332. “Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory: The Lowest Doublet States Responsible for the N(4Su) + C2(a 3Πu) → CN(X 2S+) + C(3Pg) reaction,” H. Guo, D. Zhang, D. G. Truhlar, and J. Zuo, Journal of Chemical Theory and Computation, 18, 7121-7131 (2022). 

1331. “Nonadiabatic Dynamics of 1,3-Cyclohexadiene by Curvature-Driven Coherent Switching with Decay of Mixing,” L. Zhang, Y. Shu, S. Bhaumik, X. Chen, S. Sun, Y. Huang, and D. G. Truhlar, Journal of Chemical Theory and Computation 18, 7073-7081 (2022). 

1330.  “Supervised Learning of a Chemistry Functional with Damped Dispersion,” Y. Liu, C. Zhang, Z. Liu, D. G. Truhlar, Y. Wang, and X. He, Nature Computational Science 3, 48-58 (2023). open access under Creative Commons Attribution 4.0 International License (CC-BY-4.0)

1329. “Quantitative Kinetics of HO2 Reactions with Aldehydes in the Atmosphere: High-Order Dynamic Correlation, Anharmonicity, and Falloff Effects,” B. Long, Y. Xia, and D. G. Truhlar, Journal of the American Chemical Society 144, 19910-19920 (2022). doi.og/10.1021/jacs.2c07994

1328. “Diabatic Potential Energy Surfaces and Semiclassical Multi-State Dynamics for Fourteen Coupled 3A′ States of O3” Z. Varga, Y. Shu, J. Ning, and D. G. Truhlar, Electronic Structure 4, 047002/1–19 (2022). (gold open access) 

1327. “Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection,” D. S. King, M. R. Hermes, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Theory and Computation 22, 6065-6076 (2022). 

1326. “Lowering of Reaction Rates by Energetically Favorable Hydrogen Bonding in the Transition State. Degradation of Biofuel Ketohydroperoxides by OH,” L. Xing,L. Lian,Z. Wang, Z. Cheng,Y. He, J. Cui, and D. G. Truhlar, Journal of the American Chemical Society 144, 16984-16995 (2022).

1325.“Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits,” A. Sauza-de la Vega, R.  Pandharkar, G. Stroscio, A. Sarkar, D. G. Truhlar, and L. Gagliardi, JACS Au 2, 2029-2037 (2022). (open access). 

1324. “Analytic Gradients for Compressed-State Multistate Pair-Density Functional Theory,” J. J. Bao, M. R. Hermes, T. R. Scott, A. M. Sand, R. Lindh, L. Gagliardi, and D. G. Truhlar, Molecular Physics 120, e2110534/10 (2022). (Special Issue dedicated to the memory of Lutosław Wolniewicz)  

1323.  “Effect of Missing-Linker Defects on CO2 Hydrogenation to Methanol by Cu Nanoparticles in UiO-66,” J. Ye, M. Neurock, and D. G. Truhlar, Journal of Physical Chemistry C 126, 13157-13167 (2022). 

1322.  “A Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State Surfaces,” J. Ye and D. G. Truhlar, Journal of the American Chemical Society 144, 12850-12860 (2022).

1321. “Reactive and Nonreactive Collisions Between NO(X 2Π) and O(3P) Under Hyperthermal Conditions,” D. Lu, D. G. Truhlar, and H. Guo, Journal of Physical Chemistry A 126, 4277-4285 (2022). (Virtual Special Issue Honoring Michael R. Berman)

1320.  “Li8MnO6: A Novel Cathode Material with Only Anionic Redox,” N. Luo, L. Feng, H. Yin, A. Stein, S. Huang, Z. Hou, and D. G. Truhlar, ACS Applied Materials & Interfaces 14, 29832-29843 (2022).

1319.  “Electronic Structure of Strongly Correlated Systems: Recent Developments in Multiconfiguration Pair-Density Functional Theory and Multiconfiguration Nonclassical-Energy Functional Theory,” C. Zhou, M. R. Hermes, D. Wu, J. J. Bao, R. Pandharkar, D. S. King, D. Zhang, T. R. Scott,  A. O. Lykhin, L. Gagliardi, and D. G. Truhlar, Chemical Science 13, 7685-7706 (2022) (invited Perspective article; open access)

1318.  “Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings,” G. Stroscio, C. Zhou, D. G. Truhlar, and L. Gagliardi, Journal of Physical Chemistry A 126, 3957-3963 (2022). (Vincenzo Barone Festschrift)

1317.  “Bioinspired Mechanically Interlocking Holey [email protected]2 Anode,” F. Wang, X. Liao, H. Wang, Y. Zhao, J. Mao, and D. G. Truhlar, Interdisciplinary Materials 2022, 1-9 (2022). (open access)

1316.  “Temperature-Dependent Kinetics of the Atmospheric Reaction Between CH2OO and Acetone,” P.-B. Wang, D. G. Truhlar, Y. Xia, and B. Long, Physical Chemistry Chemical Physics 24, 13066-13073 (2022).

1315.  “Recommendation of Orbitals for G0W0 Calculations on Molecules and Crystals,” L. Zhang, Y. Shu, C. Xing, X. Chen, S. Sun, Y. Huang, and D. G. Truhlar, Journal of Chemical Theory and Computation 18, 3523-3537 (2022).

1314.  “Observing Intramolecular Vibrational Energy Redistribution via the Short-Time Fourier Transform,” R. M. Zhang, X. Xu, and D. G. Truhlar, Journal of Physical Chemistry A 126, 3006-3014 (2022).

1313.  “High-Throughput Predictions of Metal–Organic Framework Electronic Properties: Theoretical Challenges, Graph Neural Networks, and Data Exploration", npj Computational Materials, A. S. Rosen, V. Fung, P. Huck, C. T. O'Donnell, M. K. Horton, D. G Truhlar, K. A. Persson, J. M. Notestein, R. Q. Snurr, npj Computational Materials 8, 112/1-10 (2022). (open access)

1312.  “Exact-Two-Component Multiconfiguration Pair-Density Functional Theory,” P. Sharma, A. J. Jenkins, G. Scalmani, M. J. Frisch, D. G. Truhlar, L. Gagliardi, and X. Li, Journal of Chemical Theory and Computation 18, 2947-2954 (2022).

1311.  “Zero-field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory," D. Wu. C. Zhao, J. J. Bao, L. Gagliardi, and D. G. Truhlar, Journal of Chemical Theory and Computation 18, 2199-2207 (2022).

1310.  “Large Pressure Effects Caused by Internal Rotation in the s-cis-syn-Acrolein Stabilized Criegee Intermediate at Tropospheric Temperature and Pressure,” Y. Xia, B. Long, S. Lin, C. Teng, J. L. Bao, and D. G. Truhlar, Journal of the American Chemical Society 144, 4828-4838 (2022).

1309.  “Semiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH(A 2S+) by H2, Based on an Improved Full-Dimensional Ab Initio Diabatic Potential Energy Matrix,” S. Han, A. G. S. de Oliveira-Filho, Y. Shu, D. G. Truhlar, and H. Guo, ChemPhysChem 23, e202200039/1-9 (2022).

1308.  “Master Equation Study of Hydrogen Abstraction from HCHO by OH Via a Chemically Activated Intermediate,” R. M. Zhang, W. Chen, D. G. Truhlar and X. Xu, Faraday Discussions 2022, online as Advance Article.

1307.  “Diabatic States of Molecules,” Y. Shu, Z. Varga, S. Kanchanakungwankul, L. Zhang, and D. G. Truhlar, Journal of Physical Chemistry A 126, 992-1018 (2022). (Invited Feature Article)

1306.  “Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping,” Y. Shu, L. Zhang, X. Chen, S. Sun, Y. Huang, and D. G. Truhlar, Journal of Chemical Theory and Computation 18, 1320-1328 (2022).

1305. “Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory,” P. Calio, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Theory and Computation 18. 614-622 (2022).

1304. “Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory," A. Lykhin, D. G. Truhlar,  and L.  Gagliardi, Journal of Chemical Theory and Computation 17, 7586-7601 (2021).

1303. “Potential Energy Surface for High-Energy N + N2 Collisions," Z. Varga and D. G. Truhlar, Physical Chemistry Chemical Physics, 23, 26273-26284 (2021).

1302. “Software for the Frontiers of Quantum Chemistry: An Overview of Developments in the Q-Chem 5 Package," E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Z.-Q. You, Y. Zhu, B. Alam, B. J. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. Berquist, H. G. A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, M. d. Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P.-T. Fang, S. Fatehi, Q. Feng, J. Gayvert, Q. Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. E. González-Espinoza, S. Gulania, A. O. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. Hauser, M. F. Herbst, M. H. Vera, M. Hodecker, Z. C. Holden, S. Houck, X. Huang, K. Hui, B. C. Huynh, M. Ivanov, A. Jasz, H. Ji, H. Jiang, B. Kaduk, S. Kahler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, Z.  Koczor-Benda, J. H. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjanszki, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, R. Li, Y.-P. Li, J. Liang, M. Liebenthal, H.-H. Lin, Y.-S. Lin, F. Liu, K.-Y. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, S.-P. Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, T. Nguyen, K. J. Oosterbaan, G. Paran, A. C. Paul, S. K. Paul, F. Pavosevic, Z. Pei, S. Prager, E. I. Proynov, A. Rak, E. R. Cordoba, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Y.-C. Su, E. J. Sundstrom, Z. Tao, J. Thirman, G. J. Tornai, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S. R. Yost, A. Zech, I. Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, J.-D. Chai, S. Coriani, C. J. Cramer, G. Cserey, A. E. DePrince, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R.  Furlani, W. A. Goddard III, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, C.-P. Hsu, T.-C. Jagau, Y. Jung, A. Klamt, J. Kong, D. S. Lambrecht, W. Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Y. Shao, L. V. Slipchenko, T. Stauch, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. Herbert, and A. Krylov, Journal of Chemical Physics 155, 084801/1-59 (2021).

1301.  “Decomposition of the Electronic Energy in Terms of Density, Density Coherence, and the Connected Part of the Two-Body Reduced Density Matrix,” D. Zhang and D. G. Truhlar, Journal of Chemical Theory and Computation 17, 5733-5744 (2021).

1300.  “TUMME: Tsinghua University Minnesota Master Equation program,” R. M. Zhang, X. Xu, and D. G. Truhlar, Computer Physics Communications 270, 108140/1-17 (2021).  

1299. “Machine-Learned Energy Functionals for Strongly Correlated Systems,” D. S. King, D. G. Truhlar, and L. Gagliardi, Journal of Physical Chemistry Letters 12, 7761-7767 (2021). 

1298. “Examination of How Well Long-Range Corrected Density Functionals Satisfy the Ionization Energy Theorem,” S. Kanchanakungwankul and D. G. Truhlar, Journal of Chemical Theory and Computation 17, 4823-4839 (2021). 

1297. “Calculation of the Zeeman effect for Transition-Metal Complexes by Multiconfiguration Pair–Density Functional Theory,” C. Zhou, D. Wu, L. Gagliardi, and D. G. Truhlar, Journal of Chemical Theory and Computation 17, 5050-5063 (2021). 

1296.  “Two-dimensional Pd Rafts Confined in Copper Nanosheets for Selective Semihydrogenation of Acetylene,” X. Fu, J. Liu, S. Kanchanakungwankul, X. Hu, D. G. Truhlar, J. T. Hupp, and Y. Kang,  Nano Letters 21, 5620-5626 (2021).

1295. “Energy Dependence of Ensemble-Averaged Energy Transfer Moments and its Effect on Competing Decomposition Reactions,” R. M. Zhang, X. Xu, and D. G. Truhlar, Journal of Physical Chemistry A 125, 6303-6313 (2021).  (Special Virtual Issue entitled "125 Years of The Journal of Physical Chemistry”)

1294. “How Accurate Are Approximate Density Functionals for Noncovalent Interaction of Very Large Molecular Systems?” D. Wu and D. G. Truhlar, Journal of Chemical Theory and Computation 17, 3967-3973 (2021).

1293.  “Atmospheric Kinetics. Bimolecular Reactions of Carbonyl Oxide by a Triple-Level Strategy,” B. Long, Y. Wang, Y. Xia, X. He, J. L. Bao, and D. G. Truhlar, Journal of the American Chemical Society 143, 8402-8413 (2021).

1292.  “Importance of Lattice Constants in QM/MM Calculations on Metal-Organic Framework,” B. Yang, X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Journal of Physical Chemistry B 125, 5786-5793 (2021). (special virtual issue: Dave Thirumalai Festschrift)

1291.  “Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings.” M. S. Oakley, L. Gagliardi, and D. G. Truhlar, Molecules 26, 2881/1–15 (2021). (special issue: Chemical Bonding: A Commemorative Special Issue Honoring Professor Linus Pauling)

1290. “Strong Dependence on Multistructural Anharmonicity of the Relative Rates of Intramolecular H-Migration in Alkylperoxyl and Methylcyclohexylperoxyl Radicals,” L. Xing, L. Lian, and D. G. Truhlar, Combustion and Flame 231, 11503/1-12 (2021). 

1289.  “UiO-66 Metal–Organic Framework as an Anode for a Potassium-Ion Battery. Quantum Mechanical Analysis,” A. Tang, X. He, H. Yin, Yi Li, Y. Zhang, S. Huang, and D. G. Truhlar, Journal of Physical Chemistry C 125, 9679-9687 (2021).

1288.  “Large Anharmonic Effects on Tunneling and Kinetics: The Reaction of Propane with Muonium.” L. Gao, D. G. Fleming, D. G. Truhlar, and X. Xu, Journal of Physical Chemistry Letters 17, 4154-4159 (2021).

1287.  “Localized Active Space Pair-Density Functional Theory,” R. Pandharkar, M. Hermes, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Theory and Computation, 17, 2843-2851 (2021).

1286.   “Role of Triplet States in the Photodynamics of Aniline,” A. Lykhin, D. G. Truhlar, and L. Gagliardi, Journal of the American Chemical Society 143, 5878-5899 (2021). 

1285.  “Multiconfiguration Density-Coherence Functional Theory,” D. Zhang, M. R. Hermes, L. Gagliardi, and D. G. Truhlar, Journal of Chemical Theory and Computation 17, 2775-2782 (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 154, 094310/1-10 (2021).

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 17, 1421−1434 (2021).

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 154, 084304/1–16 (2021).

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). 

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).

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).

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).

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)

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).

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).

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).

1273.  “Multiconfigurational Effects on the Density Coherence,” D. Zhang and D. G. Truhlar, Journal of Chemical Theory and Computation 16, 6915-6925 (2020).

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)

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

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).

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). 

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). 

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).

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).

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).

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).

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).

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. Fernández-Ramos, Computer Physics Communications 256, 107457/1–33 (2020).

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). 

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). 

1258.  “Analytic Gradients for State-Averaged 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).

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 224, 348-372 (2020). 

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, 1552/1-12 (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. J. 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, 10826-10830 (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, 9292-9304 (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). Corrigendum: 58, 12574 (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)