Donald G. Truhlar

Papers authored by Donald G. Truhlar

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2015 Jingjing Zheng, Gbenga A. Oyedepo, Donald G. Truhlar

Kinetics of the Hydrogen Abstraction Reaction From 2-Butanol by OH Radical

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Annia Galano, Leonardo Muñoz-Rugeles, Juan Raul Alvarez-Idaboy

, Junwei Lucas Bao, Donald G. Truhlar

Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants

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Donald G. Truhlar

Transition state theory for enzyme kinetics

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Zoltan Varga, Donald G. Truhlar

B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule

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Shaohong Louis Li, Xuefei Xu, Chad E. Hoyer

, Donald G. Truhlar

Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole

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Benjamin E. Wilson, Bo Wang, Shuping Huang

, Yuan Fang, Andreas Stein, Donald G. Truhlar

, Keegan Buffington

Y-doped Li8ZrO6: A Li-ion Battery Cathode Material with High Capacity

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Jason D. Bender

, Paolo Valentini, Ioannis Nompelis, Yuliya Paukku, Zoltan Varga, Donald G. Truhlar

, Thomas Schwartzentruber, Graham V. Candler

An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2 + N2 dissociation reactions

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Rebecca K. Carlson

, Donald G. Truhlar

, Laura Gagliardi

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–

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Soumen Ghosh, Andrew L. Sonnenberger, Chad E. Hoyer

, Donald G. Truhlar

, Laura Gagliardi

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer

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Zoltan Varga, Donald G. Truhlar

Singlet–triplet competition in the low-lying energy states of C4O4−n S n (n = 1–3) molecules

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Haoyu Yu, Donald G. Truhlar

Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms

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Xuefei Xu, Jingjing Zheng, Donald G. Truhlar

Ultraviolet Absorption Spectrum of Malonaldehyde in Water Is Dominated by Solvent-Stabilized Conformations

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Bo Wang, Sijie Luo, Donald G. Truhlar

Computational Electrochemistry. Voltages of Lithium-Ion Battery Cathodes

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Shaohong L. Li, Donald G. Truhlar

Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme

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Pragya Verma, Konstantinos D. Vogiatzis

, Nora Planas, Joshua Borycz, Dianne J. Xiao, Jeffrey R. Long, Laura Gagliardi, Donald G. Truhlar

Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc)

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Rubén Meana-Pañeda, Yuliya Paukku, Kaining Duanmu, Paul Norman, Thomas E. Schwartzentruber, Donald G. Truhlar

Atomic Oxygen Recombination at Surface Defects on Reconstructed (0001) α-Quartz Exposed to Atomic and Molecular Oxygen

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Kaining Duanmu, Donald G. Truhlar

Validation of Methods for Computational Catalyst Design: Geometries, Structures, and Energies of Neutral and Charged Silver Clusters

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Samuel O. Odoh, Christopher J. Cramer

, Donald G. Truhlar

, Laura Gagliardi

Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks

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Prasenjit Seal, Jingjing Zheng, Donald G. Truhlar

Entropic Effects on the Free Energies of Clusters in Silane Plasmas

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Junwei Lucas Bao, Haoyu S. Yu, Kaining Duanmu, Maxim A. Makeev, Xuefei Xu, Donald G. Truhlar

Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals

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Papers authored by Donald G. Truhlar