Truhlar, Donald G (Don) - University of Minnesota Twin Cities

个人简介

St. Mary’s College of Minnesota, B. A., Chemistry, summa cum laude, 1965. California Institute of Technology, Ph. D., Chemistry, 1970. Graduate adviser: Aron Kuppermann (1917-2011)

研究领域

Research Professor Truhlar’s research is in theoretical and computational chemistry, with emphases on kinetics, dynamics, solvation, electronic structure, thermochemistry, and catalysis. Special emphases the study of photoactivated processes, for which his work includes excitation energies, potential energy surfaces and their couplings, and multi-state dynamics quantum mechanical collision theory, new variational principles for quantum mechanical scattering, accurate solutions the quantum mechanical scattering equations for electroncially adiabatic and electronically nonadiabatic chemical reactions and inelstic scatteing or atoms and molecules, electron scattering the incorporation of quantum effects in dynamics and kinetics, including tunneling, vibrational quantization and anharmonicity, coherence and decoherence, and electronic state switching variational transition state theory applied to gas-phase and condensed-phase reactions, with special emphasis on atmospheric chemistry, combustion, enzyme kinetics, nanodusty plasmas, and surface science electronic structure theory: wave function theory, density functional theory, combined quantum mechanical–molecular mechanical methods, and charge models adding solvation to electronic strucure calculations, leading to the SM12, SMD, and VEM methods the development of broadly accurate density functionals and density functional methods for electronic structure calculations by Kohn-Sham theory and multiconfiguration pair-density functional theory transition metal chemistry, with a special emphasis on catalysis computational thermochemistry, including free energies of complex species in the gas phase and solution, solvation free energies, and electrochemistry new methods for path integral calculations in quantum mechanical statistical mechanics lithium-ion battery development: structure, electromotive force, capacity, and transport

近期论文

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“Improved Predictive Tools for Structural Properties of Metal Organic Frameworks,” I. Choudhuri and D. G. Truhlar, Molecules, accepted March 24, 2020. Manuscript ID: molecules-755215. (invited paper for Computational and Theoretical Chemistry section of the 25th anniversary special issue of Molecules) “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, accepted March 6, 2020. MS #JCP20-AR-00294 “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 “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, published online as an Accepted Article on Feb. 26, 2020. DOI: http://doi.org/10.1002/anie.202001065 “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 “Status and Challenges of Density Functional Theory,” P. Verma and D. G. Truhlar, Trends in Chemistry, online as of March 13, 2020. (Feature Review – First Aniversary Issue: Laying the Groundwork for the Future) DOI: http://doi.org/10.1016/j.trechm.2020.02.005 “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 “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 “Anharmonic Kinetics of the Cyclopentane Reaction with Hydroxyl Radical,” J. Wu, L. G. Gao, Wei Ren, and D. G. Truhlar, Chemical Science 11, 2511-2523 (2020). DOI: http://doi.org/10.1039/C9SC05632G “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 “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 “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 “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 “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 “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 “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 “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 “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 “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 “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