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D

Donald G. Truhlar

university of minnesota

187H-index
1.9KPaper Count
22.3WCitation Count
Published Papers 654
Publication Date
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Atmospheric Oxidation Kinetics of Monochloramine by Hydroxyl Radical; Carbonyl Oxide; and Sulfur Trioxide Catalyzed by Water
errThe Journal of Physical Chemistry A
IF2.8
err2026-06-26
err0
PREAI
errChaolu Xie; Bo Long; Donald G. Truhlar
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PpF: a density functional fine-tuned for noncovalent interactions of protein and peptide residues
errchem. sci.
IF0
err2026-06-04
err0
errOAAI
errYini Zhou; Tao Li; Yaqi Li; Jianda Yue; Qifeng Tian; Zhonghua Liu; Donald G. Truhlar; Ying Wang
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errSave
Dynamics of Electronically Inelastic and Reactive Collisions of O(1D) with N2 Based on Machine-Learned Coupled Potential Energy Surfaces
errJournal of Chemical Theory and Computation
IF5.5
err2026-05-13
err0
PREAI
errQinghui Meng; Yinan Shu; Zoltan Varga; Dayou Zhang; Donald G. Truhlar
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errSave
Room-Temperature Gas-Phase CO2-to-C3 Coupling by a 4f-Aromatic Cluster
errAngewandte Chemie International Edition
IF16.9
err2026-04-14
err0
errOAAI
errFeng-Xiang Zhang; Xiao-Wang Li; Ning-Zheng Li; Sheng-Gui He; Yu-Chen Zhang; Li-Li Xing; Donald G. Truhlar; Jia-Bi Ma
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errSave
New Framework for Multi-Electronic-State Dynamics and Its Validation for Photoisomerization of 1,3-Cyclohexadiene
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-01
err0
PREAI
errShu, Yinan; Shang, Zhaowei; Pengmei, Zihan; Zhang, Linyao; Truhlar, Donald G.
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Progress and prospects of density functional development
errNature Computational Science
IF18.3
err2026-03-27
err0
PREAI
errDonald G. Truhlar; Dayou Zhang; Yinan Shu
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Automerization of Cyclobutadiene: Multiconfiguration Pair-Density Functional Theory Gives High Accuracy Where Unrestricted Kohn–Sham Density Functional Theory Does Not
errJournal of the American Chemical Society
IF15.6
err2026-02-16
err0
PREAI
errAiswarya M. Parameswaran; Donald G. Truhlar
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Semiclassical Multi-State Dynamics of High-Energy O + O2 Collisions: Influence of Electronic Excitation on Energy Relaxation
errJournal of Chemical Theory and Computation
IF5.5
err2026-02-14
err0
PREAI
errXiaorui Zhao; Yinan Shu; Donald G. Truhlar; Haitao Xu; Xuefei Xu
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errSave
Room-Temperature Methane Oxidation to Formaldehyde Mediated by CoMoO+ Gas-Phase Cations
errJournal of the American Chemical Society
IF15.6
err2026-02-02
err0
PREAI
errLei-Ting Zhang; Chu-Man Sun; Li-Li Xing; Donald G. Truhlar; Feng-Xiang Zhang; Lian-Rui Hu; Jia-Bi Ma
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Automated Learning of a Dense Manifold of Electronic States and Electronic Energy Transfer and Reactions in Singlet O Collisions with N2
errRESEARCH
IF10.7
err2026-01-14
err0
PREAI
errMeng, Qinghui; Shu, Yinan; Varga, Zoltan; Zhang, Dayou; Truhlar, Donald G.
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errSave
Nonadiabatic Direct Dynamics Simulation of Photoinduced Isomerization of Cubic Hydrogen Silsesquioxane
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2026-01-01
err0
PREAI
errLei, Ruiqing; Shu, Yinan; Zhao, Xiaorui; Truhlar, Donald G.; Xu, Xuefei
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Aldehyde cool-flame chemistry explains a missing source of organic acids
errNature Communications
IF15.7
err2025-12-26
err0
errOAAI
errBingzhi Liu; Bin Dong; Huanhuan Wang; Shanshan Ruan; Qingbo Zhu; Weiye Chen; Liuyuan Wang; Long Zhu; Lili Xing; Donald G. Truhlar; Zhandong Wang
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errSave
Hydrogenation of Ethylene over a Molybdenum-Sulfur Complex Supported on UiO-66
errPhys. Chem. Chem. Phys.
IF0
err2025-12-13
err0
PREAI
errMaryam Mansoori Kermani; Matthew Neurock; Donald G. Truhlar
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Linearized Pair-Density Functional Theory with Spin-Orbit Coupling
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-12-01
err0
PREAI
errJangid, Bhavnesh; Hennefarth, Matthew R.; Hermes, Matthew R.; Truhlar, Donald G.; Gagliardi, Laura
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MC25: An Accurate Meta Pair-Density Functional for Multiconfiguration Pair-Density Functional Theory and Linearized Pair-Density Functional Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-10-01
err0
PREAI
errZhang, Dayou; Kim, Younghwan; Hennefarth, Matthew R.; Gagliardi, Laura; Truhlar, Donald G.
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errSave
Introduction to Relativistic Electronic Structure Calculations
errJOURNAL OF PHYSICAL CHEMISTRY A
IF2.8
err2025-04-30
err0
PREAI
errTruhlar, DG; Li, XS
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Criegee Intermediates Significantly Reduce Atmospheric (CF3)2CFCN
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2025-03-31
err0
PREAI
errJiang, Haotian; Xie, Chaolu; Liu, Yue; Xiao, Chunlei; Zhang, Weiqing; Li, Hongwei; Long, Bo; Dong, Wenrui; Truhlar, Donald G.
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Conical Intersections Studied by the Configuration-Interaction-Corrected Tamm-Dancoff Method
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-03-18
err0
PREAI
errXu, Lei; Freixas, Victor M.; Aleotti, Flavia; Truhlar, Donald G.; Tretiak, Sergei; Garavelli, Marco; Mukamel, Shaul
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Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-02-27
err0
PREAI
errBhaumik, Suman; Zhang, Dayou; Shu, Yinan; Truhlar, Donald G.
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Electronically Nonadiabatic Quenching of Excited States of O2 by Collisions with O Atoms
errJOURNAL OF PHYSICAL CHEMISTRY A
IF2.8
err2025-01-29
err0
PREAI
errLu, Dandan; Shu, Yinan; Lendvay, Gyorgy; Truhlar, Donald G.
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errSave

Research Directions

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Co-authors
Cooperation Journals
W
William A. Goddard
H-index: 184 · Papers: 2.4K
O
Omar K. Farha
H-index: 169 · Papers: 1.2K
J
Joseph T. Hupp
H-index: 168 · Papers: 1.1K
A
Alexis T. Bell
H-index: 133 · Papers: 1.0K
M
Martin Winter
H-index: 131 · Papers: 1.7K
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