DT
Donald G. Truhlar
Quantum TheoryModels, Chemicalphysics.chem-phThermodynamicsdensity functional theoryModels, MolecularComputer SimulationElectronsModels, TheoreticalMolecular Dynamics Simulation
On Valency
published · living versionsW_pghz7wng·v1 · currentpublished
Stationarity Constraints Improve Both Energies and Densities of Machine-Learned Exchange-Correlation Functionals
with Yuhao Chen, Xiao He
1 version
Preprints & journals
672 papers in the corpus · 1979–2026Stationarity Constraints Improve Both Energies and Densities of Machine-Learned Exchange-Correlation Functionals2610.30022v1 · Yuhao Chen, Donald G. Truhlar, Xiao He2026 · 0 citationsarXivon Valency
ML26: New Ingredients for an Integral-Features Density Functional with Broad Chemical Accuracy.42917274 · Zhang, Dayou, Shu, Yinan, Janesko, Benjamin G et al.2026 · 0 citationsJournal of chemical theory and computation. 2026;22(19):9901-9910
Convenient implementation of rung-3.5 density functionals in standard Gaussian-basis codes.42663416 · Morgan, Jonah, Janesko, Benjamin G, Shu, Yinan et al.2026 · 1 citationThe Journal of chemical physics. 2026;165(8)
Vertical Excitation Energies in Solution via a Two-Time-Scale Solvation Model Coupled to Pair-Density Functional Theory10.26434/chemrxiv.15007613/v1 · Arpan Choudhury, Matthew R. Hermes, Donald G. Truhlar et al.2026 · 0 citationsChemRxiv
Resolving the Structures of AlM2O4+ (M = Fe, Co) through Multireference Methods.42479888 · Deng, Yi, Zhang, Dayou, Sauer, Joachim et al.2026 · 0 citationsJournal of the American Chemical Society. 2026;148(30):32509-32518
Atmospheric Oxidation Kinetics of Monochloramine by Hydroxyl Radical, Carbonyl Oxide, and Sulfur Trioxide Catalyzed by Water.42360060 · Xie, Chaolu, Long, Bo, Truhlar, Donald G2026 · 0 citationsThe journal of physical chemistry. A. 2026;130(28):5435-5444
Reinventing Density Functional Theory with Machine Learning on Integral Features.42347756 · Zhang, Dayou, Shu, Yinan, Truhlar, Donald G2026 · 3 citationsJournal of chemical theory and computation. 2026;22(13):6295-6303
PpF: a density functional fine-tuned for noncovalent interactions of protein and peptide residues.42254485 · Zhou, Yini, Li, Tao, Li, Yaqi et al.2026 · 0 citationsChemical science. 2026;17(27):13664-13676
Dynamics of Electronically Inelastic and Reactive Collisions of O(1D) with N2 Based on Machine-Learned Coupled Potential Energy Surfaces.42126891 · Meng, Qinghui, Shu, Yinan, Varga, Zoltan et al.2026 · 1 citationJournal of chemical theory and computation. 2026;22(10):4908-4921
Pushing the accuracy of on-top functionals with agent-driven supervised learning2605.06215v3 · Yuhao Chen, Dayou Zhang, Donald G. Truhlar et al.2026 · 0 citationsarXiv
New Framework for Multi-Electronic-State Dynamics and Its Validation for Photoisomerization of 1,3-Cyclohexadiene.42017512 · Shu, Yinan, Shang, Zhaowei, Pengmei, Zihan et al.2026 · 0 citationsJournal of chemical theory and computation. 2026;22(9):4276-4287
Room-Temperature Gas-Phase CO2-to-C3 Coupling by a 4f-Aromatic Cluster.41981841 · Zhang, Feng-Xiang, Li, Xiao-Wang, Li, Ning-Zheng et al.2026 · 0 citationsAngewandte Chemie (International ed. in English). 2026;65(22):e6756333
Progress and prospects of density functional development.41896283 · Truhlar, Donald G, Zhang, Dayou, Shu, Yinan2026 · 3 citationsNature computational science. 2026;6(3):222-224
Automerization of Cyclobutadiene: Multiconfiguration Pair-Density Functional Theory Gives High Accuracy Where Unrestricted Kohn-Sham Density Functional Theory Does Not.41698875 · Parameswaran, Aiswarya M, Truhlar, Donald G2026 · 1 citationJournal of the American Chemical Society. 2026;148(8):8664-8676
Semiclassical Multi-State Dynamics of High-Energy O + O2 Collisions: Influence of Electronic Excitation on Energy Relaxation.41689505 · Zhao, Xiaorui, Shu, Yinan, Truhlar, Donald G et al.2026 · 1 citationJournal of chemical theory and computation. 2026;22(5):2141-2155
Hydrogenation of ethylene over molybdenum-sulfur complexes supported on UiO-66.41404694 · Mansoori Kermani, Maryam, Neurock, Matthew, Truhlar, Donald G2026 · 0 citationsPhysical chemistry chemical physics : PCCP. 2026;28(2):1504-1514
Finding the Pareto front for high-entropy-alloy catalysts.41541576 · Zhang, Chengyi, Lu, Ruihu, Sun, Qi et al.2026 · 6 citationsChemical science. 2026;17(9):4744-4752
Nonadiabatic Direct Dynamics Simulation of Photoinduced Isomerization of Cubic Hydrogen Silsesquioxane.41481901 · Lei, Ruiqing, Shu, Yinan, Zhao, Xiaorui et al.2026 · 3 citationsJournal of chemical theory and computation. 2026;22(1):120-134
Aldehyde cool-flame chemistry explains a missing source of organic acids.41453876 · Liu, Bingzhi, Dong, Bin, Wang, Huanhuan et al.2025 · 1 citationNature communications. 2025
Linearized Pair-Density Functional Theory with Spin-Orbit Coupling.41417072 · Jangid, Bhavnesh, Hennefarth, Matthew R, Hermes, Matthew R et al.2026 · 10 citationsJournal of chemical theory and computation. 2026;22(1):318-333
MC25: An Accurate Meta Pair-Density Functional for Multiconfiguration Pair-Density Functional Theory and Linearized Pair-Density Functional Theory.41166087 · Zhang, Dayou, Kim, Younghwan, Hennefarth, Matthew R et al.2025 · 8 citationsJournal of chemical theory and computation. 2025;21(21):10945-10960
Analytic Dipole Moments For Complete Active Space Linearized Pair-Density Functional Theory.41026989 · Clifford, Helen S, Hennefarth, Matthew R, Truhlar, Donald G et al.2025 · 2 citationsThe journal of physical chemistry letters. 2025;16(40):10400-10409
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.40815632 · Hennefarth, Matthew R, Kim, Younghwan, Jangid, Bhavnesh et al.2025 · 8 citationsJournal of chemical theory and computation. 2025;21(16):7890-7902
Subvalence Orbitals and Diffuse Functions in Accurate Electronic Structure Calculations: Insights from Nitrogenase Fe-S Dimer Clusters.40779778 · Zhang, Dayou, Mansoori Kermani, Maryam, Truhlar, Donald G2025 · 0 citationsThe journal of physical chemistry letters. 2025;16(33):8434-8439
Vertical Excitation Energies of Organic Molecules Calculated by the MC23 Hybrid Meta On-Top Functional as Compared to Other Multireference Methods.40523043 · Parameswaran, Aiswarya M, Zhang, Dayou, Truhlar, Donald G2025 · 2 citationsThe journal of physical chemistry. A. 2025;129(25):5683-5691
Criegee Intermediates Compete Well with OH as a Cleaning Agent for Atmospheric Amides.40513114 · Long, Bo, Xie, Chaolu, Truhlar, Donald G2025 · 19 citationsJournal of the American Chemical Society. 2025;147(25):22237-22244
Introduction to Relativistic Electronic Structure Calculations.40305422 · Truhlar, Donald G, Li, Xiaosong2025 · 8 citationsThe journal of physical chemistry. A. 2025;129(19):4301-4312
Resonance-stabilized radical clustering bridges the gap between gaseous precursors and soot in the inception stage.40299695 · Wang, Hong, Guan, Jiwen, Xu, Guangxian et al.2025 · 7 citationsProceedings of the National Academy of Sciences of the United States of America. 2025;122(18):e2503292122
Criegee Intermediates Significantly Reduce Atmospheric (CF3)2CFCN.40163418 · Jiang, Haotian, Xie, Chaolu, Liu, Yue et al.2025 · 18 citationsJournal of the American Chemical Society. 2025;147(14):12263-12272
Learning Multiple Potential Energy Surfaces by Automated Discovery of a Compatible Representation.40116600 · Shu, Yinan, Varga, Zoltan, Zhang, Dayou et al.2025 · 4 citationsJournal of chemical theory and computation. 2025;21(7):3342-3352
Improvement of Fourteen Coupled Global Potential Energy Surfaces of 3A' States of O + O2.40111007 · Zhao, Xiaorui, Shu, Yinan, Meng, Qinghui et al.2025 · 8 citationsThe journal of physical chemistry. A. 2025;129(13):3166-3175
Conical Intersections Studied by the Configuration-Interaction-Corrected Tamm-Dancoff Method.40099551 · Xu, Lei, Freixas, Victor M, Aleotti, Flavia et al.2025 · 15 citationsJournal of chemical theory and computation. 2025;21(7):3600-3611
Less-Dominant Resonance Configuration of Propargyl Radical Leads to a Growth Mechanism for Polycyclic Aromatic Hydrocarbons that Preserves the Cyclopenta Ring.40043144 · Zhang, Jinyang, Gao, Jiao, Wang, Hong et al.2025 · 10 citationsJournal of the American Chemical Society. 2025;147(11):9283-9293
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics.40014764 · Bhaumik, Suman, Zhang, Dayou, Shu, Yinan et al.2025 · 1 citationJournal of chemical theory and computation. 2025;21(5):2153-2164
Electronically Nonadiabatic Quenching of Excited States of O2 by Collisions with O Atoms.39879144 · Lu, Dandan, Shu, Yinan, Lendvay, György et al.2025 · 3 citationsThe journal of physical chemistry. A. 2025;129(6):1659-1664
Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects.39772546 · Chen, Zehua, Zheng, Jingjing, Truhlar, Donald G et al.2025 · 18 citationsJournal of chemical theory and computation. 2025;21(2):590-604
Combining synchrotron vacuum-ultraviolet photoionization mass spectrometry and gas chromatography-mass spectrometry for isomer-specific mechanistic analysis with application to the benzyl self-reaction.39737901 · Xu, Guangxian, Wang, Hong, Zhang, Jinyang et al.2025 · 10 citationsNature communications. 2024;15(1):10755
A hybrid meta on-top functional for multiconfiguration pair-density functional theory.39793066 · Bao, Jie J, Zhang, Dayou, Zhang, Shaoting et al.2025 · 19 citationsProceedings of the National Academy of Sciences of the United States of America. 2025;122(1):e2419413121
Evaluating Cost and Accuracy in Two-Point Complete Basis Set Extrapolation Schemes Using Efficient Diffuse Basis Sets.39625461 · Parameswaran, Aiswarya M, Fernández-Ramos, Antonio, Truhlar, Donald G2024 · 7 citationsThe journal of physical chemistry. A. 2024;128(49):10673-10679
Creating Benchmarks for Lithium Clusters and Using Them for Testing and Validation.39561291 · Mansoori Kermani, Maryam, Truhlar, Donald G2024 · 2 citationsJournal of chemical theory and computation. 2024;20(23):10491-10506
DC24: A new density coherence functional for multiconfiguration density-coherence functional theory.39513638 · Zhang, Dayou, Shu, Yinan, Truhlar, Donald G2026 · 1 citationJournal of computational chemistry. 2025;46(1):e27522
Reaction of Carbonyl Oxide with Hydroperoxymethyl Thioformate: Quantitative Kinetics and Atmospheric Implications.39525612 · Long, Bo, Zhang, Yu-Qiong, Xie, Chao-Lu et al.2024 · 18 citationsResearch (Washington, D.C.). 2024;7:0525
Semiclassical Nonadiabatic Molecular Dynamics Using Linearized Pair-Density Functional Theory.39383493 · Hennefarth, Matthew R, Truhlar, Donald G, Gagliardi, Laura2024 · 12 citationsJournal of chemical theory and computation. 2024;20(20):8741-8748
Unraveling Chain Branching in Cool Flames.39356136 · Hu, Zhihong, Xie, Cheng, Chen, Shuyao et al.2024 · 2 citationsJournal of the American Chemical Society. 2024
Fitting of Coupled Potential Energy Surfaces via Discovery of Companion Matrices by Machine Intelligence.39106186 · Shu, Yinan, Varga, Zoltan, Parameswaran, Aiswarya M et al.2024 · 6 citationsJournal of chemical theory and computation. 2024
Small Representative Databases for Testing and Validating Density Functionals and Other Electronic Structure Methods.39046238 · Shu, Yinan, Zhu, Zhaohan, Kanchanakungwankul, Siriluk et al.2024 · 7 citationsThe journal of physical chemistry. A. 2024;128(31):6412-6422
Quantitative kinetics reveal that reactions of HO2 are a significant sink for aldehydes in the atmosphere and may initiate the formation of highly oxygenated molecules via autoxidation.38787752 · Gao, Qiao, Shen, Chuanyang, Zhang, Haofei et al.2024 · 8 citationsPhysical chemistry chemical physics : PCCP. 2024;26(22):16160-16174
Kinetics and Mechanism of the Singlet Oxygen Atom Reaction with Dimethyl Ether.38836585 · Zhong, Hongtao, Meng, Qinghui, Mei, Bowen et al.2024 · 6 citationsThe journal of physical chemistry letters. 2024;15(23):6158-6165
Generalized Semiclassical Ehrenfest Method: A Route to Wave Function-Free Photochemistry and Nonadiabatic Dynamics with Only Potential Energies and Gradients.38819014 · Shu, Yinan, Truhlar, Donald G2024 · 21 citationsJournal of chemical theory and computation. 2024;20(11):4396-4426
Direct Observation of Covalently Bound Clusters in Resonantly Stabilized Radical Reactions and Implications for Carbonaceous Particle Growth.38710105 · Wang, Hong, Guan, Jiwen, Gao, Jiao et al.2024 · 27 citationsJournal of the American Chemical Society. 2024;146(19):13571-13579
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