Donald G Truhlar

217PUBLICATIONS
292CO-AUTHORS
Main group metal chemistryFree radical chemistryDeep learningTheoretical quantum chemistryChemical thermodynamics and energetics
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Publications (217)

|Jul 21, 2026
Resolving the Structures of AlM2O4+ (M = Fe, Co) through Multireference Methods.

|Jun 26, 2026
Atmospheric Oxidation Kinetics of Monochloramine by Hydroxyl Radical, Carbonyl Oxide, and Sulfur Trioxide Catalyzed by Water.

|Jun 25, 2026
Reinventing Density Functional Theory with Machine Learning on Integral Features.

|Jun 08, 2026
PpF: a density functional fine-tuned for noncovalent interactions of protein and peptide residues.

|May 13, 2026
Dynamics of Electronically Inelastic and Reactive Collisions of O(1D) with N2 Based on Machine-Learned Coupled Potential Energy Surfaces.

|Apr 22, 2026
New Framework for Multi-Electronic-State Dynamics and Its Validation for Photoisomerization of 1,3-Cyclohexadiene.

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Frequent Collaborators

57 joint publications

Soumen Ghosh

36 joint publications

Yinan Shu

21 joint publications

Dayou Zhang

18 joint publications

Zoltan Varga