Donald G. Truhlar

Papers authored by Donald G. Truhlar

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2016 Joshua Borycz, Joachim Paier, Pragya Verma, Lucy E. Darago, Dianne J. Xiao, Donald G. Truhlar

, Jeffrey R. Long, Laura Gagliardi

Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O

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Paola Laurino, Ágnes Tóth-Petróczy, Rubén Meana-Pañeda, Wei Lin, Donald G. Truhlar

, Dan S. Tawfik

An Ancient Fingerprint Indicates the Common Ancestry of Rossmann-Fold Enzymes Utilizing Different Ribose-Based Cofactors

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Junwei Lucas Bao, Jingjing Zheng, Donald G. Truhlar

Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory

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Rachel C. Klet, Timothy C. Wang, Laura E. Fernandez, Donald G. Truhlar

, Joseph T. Hupp, Omar K. Farha

Synthetic Access to Atomically Dispersed Metals in Metal–Organic Frameworks via a Combined Atomic-Layer-Deposition-in-MOF and Metal-Exchange Approach

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Haoyu S. Yu, Xiao He, Donald G. Truhlar

MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids

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Chad E. Hoyer

, Soumen Ghosh, Donald G. Truhlar

, Laura Gagliardi

Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation

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Steven L. Mielke

, Donald G. Truhlar

A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies

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Wei Lin, Zoltan Varga, Guoliang Song, Yuliya Paukku, Donald G. Truhlar

Global triplet potential energy surfaces for the N2(X1Σ) + O(3P) → NO(X2Π) + N(4S) reaction

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

, Laura Gagliardi

Comment on “Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2+), and anionic (Fe2−) species” [J. Chem. Phys. 142, 244304 (2015)]

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Zoltan Varga, Rubén Meana-Pañeda, Guoliang Song, Yuliya Paukku, Donald G. Truhlar

Potential energy surface of triplet N2O2

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Junwei Lucas Bao

, Pattrawan Sripa, Donald G. Truhlar

Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O

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Junwei Lucas Bao

, Donald G. Truhlar

Silane-initiated nucleation in chemically active plasmas: Validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations

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Samuel O. Odoh, Giovanni Li Manni, Rebecca K. Carlson

, Donald G. Truhlar

, Laura Gagliardi

Separated-pair approximation and separated-pair pair-density functional theory

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Junwei Lucas Bao

, Xin Zhang, Donald G. Truhlar

Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation

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2015 Giovanni Li Manni, Rebecca K. Carlson

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

, Laura Gagliardi

Correction to Multiconfiguration Pair-Density Functional Theory

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Rebecca K. Carlson

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

, Laura Gagliardi

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

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Rebecca K. Carlson

, Donald G. Truhlar

, Laura Gagliardi

Correction to 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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Chad E. Hoyer, Laura Gagliardi, Donald G. Truhlar

Correction to “Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions”

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Soumen Ghosh, Andrew L. Sonnenberger, Chad E. Hoyer, Donald G. Truhlar

, Laura Gagliardi

Correction to 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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Chad E. Hoyer

, Laura Gagliardi, Donald G. Truhlar

Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions

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Papers authored by Donald G. Truhlar