Donald G. Truhlar

Papers authored by Donald G. Truhlar

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2015 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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Steven L. Mielke

, Donald G. Truhlar

Improved methods for Feynman path integral calculations and their application to calculate converged vibrational–rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane

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Junwei Lucas Bao, Prasenjit Seal, Donald G. Truhlar

Nanodusty plasma chemistry: a mechanistic and variational transition state theory study of the initial steps of silyl anion–silane and silylene anion–silane polymerization reactions

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Haoyu S. Yu

, Wenjing Zhang, Pragya Verma, Xiao He, Donald G. Truhlar

Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals

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Shaohong L. Li

, Xuefei Xu, Donald G. Truhlar

Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole

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2014 Laura Masgrau

, Donald G. Truhlar

The Importance of Ensemble Averaging in Enzyme Kinetics

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Rebecca K. Carlson

, Giovanni Li Manni, Andrew L. Sonnenberger, Donald G. Truhlar

, Laura Gagliardi

Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics

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Chad E. Hoyer, Giovanni Li Manni, Donald G. Truhlar

, Laura Gagliardi

Controversial electronic structures and energies of Fe2, Fe 2+, and Fe 2− resolved by RASPT2 calculations

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Kaining Duanmu, Donald G. Truhlar

Partial Ionic Character beyond the Pauling Paradigm: Metal Nanoparticles

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Bo Wang, Shaohong L. Li, Donald G. Truhlar

Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes

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Xuefei Xu, Jingjing Zheng, Ke R. Yang, Donald G. Truhlar

Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling

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Steven L. Mielke, Bruce C. Garrett, Donald G. Fleming, Donald G. Truhlar

Zero-point energy, tunnelling, and vibrational adiabaticity in the Mu + H2reaction

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Aleksandr V. Marenich, Christopher J. Cramer

, Donald G. Truhlar

Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling

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Chad E. Hoyer

, Xuefei Xu, Dongxia Ma, Laura Gagliardi, Donald G. Truhlar

Diabatization based on the dipole and quadrupole: The DQ method

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Shaohong L. Li, Donald G. Truhlar

Testing time-dependent density functional theory with depopulated molecular orbitals for predicting electronic excitation energies of valence, Rydberg, and charge-transfer states and potential energies near a conical intersection

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Bo Wang, Donald G. Truhlar

Screened Electrostatic Interactions in Molecular Mechanics

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Lee H. Woodcock, Yihan Shao, Zhengting Gan, Chung-Min Chang, Evgeny Epifanovsky, Andrew Tb B. Gilbert, Michael Wormit, Joerg Kussmann

, Debashree Ghosh, Matthew Goldey, Adrian W. Lange, Paul R. Horn, Andrew Behn, Leif D. Jacobson, Darragh P. O'Neill and 151 other authors

Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package

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Jiali Gao, Donald G. Truhlar

, Yingjie Wang, Michael J. M. Mazack, Patrick Löffler, Makenzie R. Provorse, Pavel Rehak

Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields

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Patanachai Janthon, Sijie (Andy) Luo, Sergey M. Kozlov

, Francesc Viñes, Jumras Limtrakul, Donald G. Truhlar

, Francesc Illas

Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals

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Giovanni Li Manni, Rebecca K. Carlson

, Sijie Luo, Dongxia Ma, Jeppe Olsen, Donald G. Truhlar

, Laura Gagliardi

Multiconfiguration Pair-Density Functional Theory

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Papers authored by Donald G. Truhlar