Donald G. Truhlar

University of Auckland — New Zealand

Physics and Astronomy · Physical Sciences

186h-index221.5kcitations1.9kworks3.62yr avg
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Research Topics

Advanced Chemical Physics Studies(1094), Spectroscopy and Quantum Chemical Studies(597), Quantum, superfluid, helium dynamics(235), Photochemistry and Electron Transfer Studies(158), Atomic and Molecular Physics(148)

Publications1.9k total

Nonadiabatic Direct Dynamics Simulation of Photoinduced Isomerization of Cubic Hydrogen Silsesquioxane
Journal of Chemical Theory and Computation·2026
Finding the Pareto front for high-entropy-alloy catalysts
Chemical Science·2026Open Access
Linearized Pair-Density Functional Theory with Spin–Orbit Coupling
Journal of Chemical Theory and Computation·2025
Hydrogenation of ethylene over molybdenum–sulfur complexes supported on UiO-66
Physical Chemistry Chemical Physics·2025
Linearized Pair-Density Functional Theory with Spin-Orbit Coupling
2025· 1 citedOpen Access
MC25: An Accurate Meta Pair-Density Functional for Multiconfiguration Pair-Density Functional Theory and Linearized Pair-Density Functional Theory
Journal of Chemical Theory and Computation·2025
Analytic Dipole Moments For Complete Active Space Linearized Pair-Density Functional Theory
The Journal of Physical Chemistry Letters·2025
Linearized Pair-Density Functional Theory with Spin-Orbit Coupling
2025Open Access
MC25: An Accurate Meta Pair-Density Functional for Multiconfiguration Pair-Density Functional Theory and Linearized Pair-Density Functional Theory
2025Open Access
Digital Twin For 5G Networks and Beyond: Domain Transfer and Network Behavior Classification for 6G Readiness
2025
Electronic structure of methyl radical photodissociation
Pure and Applied Chemistry·2025
Analytic Dipole Moments For Complete Active Space Linearized Pair-Density Functional Theory
2025Open Access
MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies
Journal of Chemical Theory and Computation·2025· 4 citedOpen Access
Analytic Dipole Moments For Complete Active Space Linearized Pair-Density Functional Theory
2025Open Access
Subvalence Orbitals and Diffuse Functions in Accurate Electronic Structure Calculations: Insights from Nitrogenase Fe–S Dimer Clusters
The Journal of Physical Chemistry Letters·2025
Vertical Excitation Energies of Organic Molecules Calculated by the MC23 Hybrid Meta On-Top Functional as Compared to Other Multireference Methods
The Journal of Physical Chemistry A·2025· 2 cited
Criegee Intermediates Compete Well with OH as a Cleaning Agent for Atmospheric Amides
Journal of the American Chemical Society·2025· 9 cited
Automated Learning of a Dense Manifold of Electronic States and Electronic Energy Transfer and Reactions in Singlet O Collisions with N2
2025
Introduction to Relativistic Electronic Structure Calculations
The Journal of Physical Chemistry A·2025· 5 cited
Resonance-stabilized radical clustering bridges the gap between gaseous precursors and soot in the inception stage
Proceedings of the National Academy of Sciences·2025· 6 citedOpen Access
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Frequent Co-authors

Yan Zhao(16), Christopher J. Cramer(9), Bruce C. Garrett(4), Aleksandr V. Marenich(3), Jingjing Zheng(3), Benjamin J. Lynch(3), Nathan E. Schultz(2), Stephen J. Klippenstein(2), Francesco Aquilante(2), Jochen Autschbach(2), Rebecca K. Carlson(2), Liviu F. Chibotaru(2), Mickaël G. Delcey(2), Ignacio Fdez. Galván(2), Luis Manuel Frutos(2), Laura Gagliardi(2), Angelo Giussani(2), Chad E. Hoyer(2), Giovanni Li Manni(2), Per‐Åke Malmqvist(2)