Donald G. Truhlar | Scholar Profiles and Rankings

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Master equation study of hydrogen abstraction from HCHO by OH via a chemically activated intermediate (journal article) Zhang, Rui Ming \| Chen, Wenqi \| Truhlar, Donald G. \| Xu, Xuefei Faraday Discussions, volume 238 (2022). 10.1039/D2FD00024E Cite \| Source
Semiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH( A2 Σ+ ) by H2 Based on an Improved Full‐Dimensional Ab Initio Diabatic Potential Energy Matrix (journal article) Han, Shanyu \| de Oliveira‐Filho, Antonio G. S. \| Shu, Yinan \| Truhlar, Donald G. \| Guo, Hua ChemPhysChem, volume 23, issue 8 (2022). 10.1002/cphc.202200039 Cited by (2) \| Cite \| Source
Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping (journal article) Shu, Yinan \| Zhang, Linyao \| Chen, Xiye \| Sun, Shaozeng \| Huang, Yudong \| Truhlar, Donald G. Journal of Chemical Theory and Computation, volume 18, issue 3, pages 1320-1328 (2022). 10.1021/acs.jctc.1c01080 Cited by (6) \| Cite \| Source
Diabatic States of Molecules (journal article) Shu, Yinan \| Varga, Zoltan \| Kanchanakungwankul, Siriluk \| Zhang, Linyao \| Truhlar, Donald G. The Journal of Physical Chemistry A, volume 126, issue 7, pages 992-1018 (2022). 10.1021/acs.jpca.1c10583 Cited by (7) \| Cite \| Source
Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory (journal article) Calio, Paul B. \| Truhlar, Donald G. \| Gagliardi, Laura Journal of Chemical Theory and Computation, volume 18, issue 2, pages 614-622 (2022). 10.1021/acs.jctc.1c01048 Cited by (3) \| Cite \| Source
TUMME: Tsinghua University Minnesota Master Equation program (journal article) Zhang, Rui Ming \| Xu, Xuefei \| Truhlar, Donald G. Computer Physics Communications, volume 270 (2022). 10.1016/j.cpc.2021.108140 Cited by (3) \| Cite \| Source
Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory (journal article) Lykhin, Aleksandr O. \| Truhlar, Donald G. \| Gagliardi, Laura Journal of Chemical Theory and Computation, volume 17, issue 12, pages 7586-7601 (2021). 10.1021/acs.jctc.1c00915 Cited by (3) \| Cite \| Source
Potential energy surface for high-energy N + N2 collisions (journal article) Varga, Zoltan \| Truhlar, Donald G. Physical Chemistry Chemical Physics, volume 23, issue 46, pages 26273-26284 (2021). 10.1039/D1CP04373K Cited by (2) \| Cite \| Source
Decomposition of the Electronic Energy in Terms of Density, Density Coherence, and the Connected Part of the Two-Body Reduced Density Matrix (journal article) Zhang, Dayou \| Truhlar, Donald G. Journal of Chemical Theory and Computation, volume 17, issue 9, pages 5733-5744 (2021). 10.1021/acs.jctc.1c00679 Cited by (3) \| Cite \| Source
Strong dependence on multistructural anharmonicity of the relative rates of intramolecular H-migration in alkylperoxyl and methylcyclohexylperoxyl radicals (journal article) Xing, Lili \| Lian, Liuchao \| Truhlar, Donald G. Combustion and Flame, volume 231 (2021). 10.1016/j.combustflame.2021.111503 Cited by (3) \| Cite \| Source
Machine-Learned Energy Functionals for Multiconfigurational Wave Functions (journal article) King, Daniel S. \| Truhlar, Donald G. \| Gagliardi, Laura The Journal of Physical Chemistry Letters, volume 12, issue 32, pages 7761-7767 (2021). 10.1021/acs.jpclett.1c02042 Cited by (8) \| Cite \| Source
Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory (journal article) Zhou, Chen \| Wu, Dihua \| Gagliardi, Laura \| Truhlar, Donald G. Journal of Chemical Theory and Computation, volume 17, issue 8, pages 5050-5063 (2021). 10.1021/acs.jctc.1c00208 Cited by (5) \| Cite \| Source
Examination of How Well Long-Range-Corrected Density Functionals Satisfy the Ionization Energy Theorem (journal article) Kanchanakungwankul, Siriluk \| Truhlar, Donald G. Journal of Chemical Theory and Computation, volume 17, issue 8, pages 4823-4830 (2021). 10.1021/acs.jctc.1c00440 Cited by (12) \| Cite \| Source
Energy Dependence of Ensemble-Averaged Energy Transfer Moments and Its Effect on Competing Decomposition Reactions (journal article) Zhang, Rui Ming \| Xu, Xuefei \| Truhlar, Donald G. The Journal of Physical Chemistry A, volume 125, issue 28, pages 6303-6313 (2021). 10.1021/acs.jpca.1c03845 Cited by (3) \| Cite \| Source
Two-Dimensional Pd Rafts Confined in Copper Nanosheets for Selective Semihydrogenation of Acetylene (journal article) Fu, Xianbiao \| Liu, Jian \| Kanchanakungwankul, Siriluk \| Hu, Xiaobing \| Yue, Qin \| Truhlar, Donald G. \| Hupp, Joseph T. \| Kang, Yijin Nano Letters, volume 21, issue 13, pages 5620-5626 (2021). 10.1021/acs.nanolett.1c01124 Cited by (8) \| Cite \| Source
How Accurate Are Approximate Density Functionals for Noncovalent Interaction of Very Large Molecular Systems? (journal article) Wu, Dihua \| Truhlar, Donald G. Journal of Chemical Theory and Computation, volume 17, issue 7, pages 3967-3973 (2021). 10.1021/acs.jctc.1c00162 Cited by (7) \| Cite \| Source
Importance of Lattice Constants in QM/MM Calculations on Metal–Organic Frameworks (journal article) Yang, Bo \| Wu, Xin-Ping \| Gagliardi, Laura \| Truhlar, Donald G. The Journal of Physical Chemistry B, volume 125, issue 22, pages 5786-5793 (2021). 10.1021/acs.jpcb.1c02328 Cite \| Source
Atmospheric Kinetics: Bimolecular Reactions of Carbonyl Oxide by a Triple-Level Strategy (journal article) Long, Bo \| Wang, Ying \| Xia, Yu \| He, Xiao \| Bao, Junwei Lucas \| Truhlar, Donald G. Journal of the American Chemical Society, volume 143, issue 22, pages 8402-8413 (2021). 10.1021/jacs.1c02029 Cited by (13) \| Cite \| Source
UiO-66 Metal–Organic Framework as an Anode for a Potassium-Ion Battery: Quantum Mechanical Analysis (journal article) Tang, Anwen \| He, Xiaojie \| Yin, Huimin \| Li, Yi \| Zhang, Yongfan \| Huang, Shuping \| Truhlar, Donald G. The Journal of Physical Chemistry C, volume 125, issue 18, pages 9679-9687 (2021). 10.1021/acs.jpcc.1c01657 Cited by (9) \| Cite \| Source
Multiconfiguration Density-Coherence Functional Theory (journal article) Zhang, Dayou \| Hermes, Matthew R. \| Gagliardi, Laura \| Truhlar, Donald G. Journal of Chemical Theory and Computation, volume 17, issue 5, pages 2775-2782 (2021). 10.1021/acs.jctc.0c01346 Cited by (7) \| Cite \| Source

Title	Investigators	Year	Expiration	Amount
Multiconfiguration Pair-Density Functional Theory for Complex Chemical Systems	Gagliardi, Laura \| Truhlar, Donald	08-01-2018	07-31-2021	$550,000
CDI-Type I: Collaborative Research: Development of computational algorithms and analysis tools for molecular-level understanding of complex atmospheric nucleation processes	Truhlar, Donald \| Gao, Jinzhu \| Siepmann, Joern Ilja \| McMurry, Peter	09-15-2010	08-31-2014	$529,991
Studies of Nanometer Scale Metal Cluster Dissociation in the Gas Phase	Hogan, Christopher \| Truhlar, Donald \| Girshick, Steven	07-01-2010	06-30-2014	$760,000
New Methods for Incorporating Quantum Mechanics in the Treatment of Complex Reactive Dynamical Systems	Truhlar, Donald	05-01-2010	04-30-2013	$561,000
Quantum Mechanical Structure and Dynamics of Complex Systems	Truhlar, Donald	05-01-2007	04-30-2011	$510,000
Collaborative Research: ITR (ASE)+(sim): Virtual Laboratory for Earth and Planetary Materials Studies	Yuen, David \| Truhlar, Donald \| Siepmann, Joern Ilja \| Wentzcovitch, Renata \| Saad, Yousef	10-01-2004	09-30-2010	$1,809,437
Quantum Mechanical Effects in Complex Systems	Truhlar, Donald	05-15-2004	04-30-2008	$525,000
Theoretical and Computational Chemical Dynamics and Energetics	Truhlar, Donald	03-01-2001	08-31-2004	$457,800
U.S.-Korea Cooperative Science: Multiconfiguration Molecular Mechanics Studies for Hydron Transfer in Large Molecular Systems	Truhlar, Donald	08-01-2000	07-31-2002	$6,210
IGERT: Integrative Graduate Training of Neuroscientists and Computational/Physical Scientists	Truhlar, Donald \| Ebner, Timothy \| Saad, Yousef	10-01-1998	09-30-2006	$2,544,096
Undergraduate Internship Program in High-Performance Computing in Fluid Dynamics	Truhlar, Donald \| Tezduyar, Tayfun	09-01-1998	01-31-2000	$18,750
Theoretical and Computational Chemical Dynamics and Energetics	Truhlar, Donald	03-01-1998	02-28-2001	$431,600
Research Experiences for Undergraduates: Undergraduate Internship Program in Biophysical Computing and Computational Dynamics	Thomas, David \| Truhlar, Donald	04-15-1996	03-31-1999	$144,000
Theoretical and Computational Chemical Dynamics and Energetics	Truhlar, Donald	05-01-1995	10-31-1998	$416,000
Self Consistent Field Calculations of Molecular Properties (Postdoctoral Research Associateship in Computational Science and Engineering)	Truhlar, Donald \| Almlof, Jan	07-15-1994	06-30-1996	$41,200
Undergraduate Internship Program in High-Performance Computing in Fluid Dynamics	Truhlar, Donald \| Tezduyar, Tayfun	02-01-1994	10-07-1998	$173,000
Undergraduate Internship Program in Biophysical Computing and Graphics: Protein Structure and Dynamics	Thomas, David \| Truhlar, Donald \| Tezduyar, Tayfun	05-15-1993	10-31-1996	$90,000
Undergraduate Internship in High-Performance Computing in Fluid Dynamics	Thomas, David \| Truhlar, Donald \| Tezduyar, Tayfun	05-15-1993	10-31-1994	$44,250
Development and Applications of Methods for Large-Scale Quantum Chemical Calculations	Truhlar, Donald \| Almlof, Jan	02-15-1993	07-31-1996	$326,000
Scattering Theory and Calculations for Chemical Reactions and Molecular Energy Transfer	Truhlar, Donald	03-15-1990	08-31-1995	$632,000
Scattering Theory and Calculations for Chemical Reactions, Molecular Energy Transfer, and Electron Impact Processes	Truhlar, Donald	03-01-1987	08-31-1990	$330,000
1985 Conference on the Dynamics of Molecular Collisions (Chemistry) - Snowbird, Utah, July 14-19, 1985	Truhlar, Donald	03-01-1985	02-28-1986	$6,159
Scattering Theory and Calculations for Chemical Reactions and Electron Impact Processes (Chemistry)	Truhlar, Donald	03-01-1984	08-31-1987	$312,000
Scattering Theory and Calculations For Chemical Reactions And Electron Impact Processes	Truhlar, Donald	03-15-1981	08-31-1984	$208,178
Scattering Theory and Calculations For Chemical Reactions And Electron Impact Processes	Truhlar, Donald	04-01-1978	09-30-1981	$150,000
Scattering Theory and Calculations For Chemical Reactions And Electron Impact Processes	Truhlar, Donald	06-01-1975	11-30-1978	$63,000

Title	Investigators	Year	Cost	Agency
A New Paradigm for Biomolecular Simulations	Truhlar, Donald G \| GAO, JIALI (contact)	2010	$449,558	NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES
A New Paradigm for Biomolecular Simulations	Truhlar, Donald G \| GAO, JIALI (contact)	2009	$454,160	NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES