Donald G Truhlar (D G Truhlar, Donald G Truhlara)

ResearcherID Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2015-2024
Publications (10 Years): 221

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry. A

Journal of the American Chemical Society

The journal of physical chemistry letters

University of Minnesota

Caltech (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of Minnesota

United States

Regents Profesor :: Chemistry

Education History

Caltech

United States

PHD :: Chemistry

Publications

Yinan Shu, Donald G Truhlar
Generalized Semiclassical Ehrenfest Method: A Route to Wave Function-Free Photochemistry and Nonadiabatic Dynamics with Only Potential Energies and Gradients. Journal of chemical theory and computation 20 (11) (2024)
Hanwei Li, Maryam Mansoori Kermani, Alistar Ottochian, Orlando Crescenzi, Benjamin G Janesko, Donald G Truhlar, Giovanni Scalmani, Michael J Frisch, Ilaria Ciofini, Carlo Adamo
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry? Journal of the American Chemical Society (2024)
Hanwei Li, Maryam Mansoori Kermani, Alistar Ottochian, Orlando Crescenzi, Benjamin G Janesko, Donald G Truhlar, Giovanni Scalmani, Michael J Frisch, Ilaria Ciofini, Carlo Adamo
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry? Journal of the American Chemical Society 146 (10) (2024)
Yinan Shu, Farideh Badichi Akher, Hua Guo, Donald G Truhlar
Parametrically Managed Activation Functions for Improved Global Potential Energy Surfaces for Six Coupled 5 A ' States and Fourteen Coupled 3 A ' States of O + O 2 . The journal of physical chemistry. A (2024)
Hongtao Zhong, Qinghui Meng, Bowen Mei, Andy Thawko, Chao Yan, Ning Liu, Xingqian Mao, Ziyu Wang, Gerard Wysocki, Donald G Truhlar, Yiguang Ju
Kinetics and Mechanism of the Singlet Oxygen Atom Reaction with Dimethyl Ether. The journal of physical chemistry letters (2024)
Qiao Gao, Chuanyang Shen, Haofei Zhang, Bo Long, Donald G Truhlar
Quantitative kinetics reveal that reactions of HO 2 are a significant sink for aldehydes in the atmosphere and may initiate the formation of highly oxygenated molecules via autoxidation. Physical chemistry chemical physics : PCCP 26 (22) (2024)
Yinan Shu, Farideh Badichi Akher, Hua Guo, Donald G Truhlar
Parametrically Managed Activation Functions for Improved Global Potential Energy Surfaces for Six Coupled 5 A ' States and Fourteen Coupled 3 A ' States of O + O 2 . The journal of physical chemistry. A 128 (7) (2024)
Hong Wang, Jiwen Guan, Jiao Gao, Jinyang Zhang, Qiang Xu, Guangxian Xu, Ling Jiang, Lili Xing, Donald G Truhlar, Zhandong Wang
Direct Observation of Covalently Bound Clusters in Resonantly Stabilized Radical Reactions and Implications for Carbonaceous Particle Growth. Journal of the American Chemical Society (2024)
Hong Wang, Jiwen Guan, Jiao Gao, Jinyang Zhang, Qiang Xu, Guangxian Xu, Ling Jiang, Lili Xing, Donald G Truhlar, Zhandong Wang
Direct Observation of Covalently Bound Clusters in Resonantly Stabilized Radical Reactions and Implications for Carbonaceous Particle Growth. Journal of the American Chemical Society 146 (19) (2024)
Yinan Shu, Donald G Truhlar
Generalized Semiclassical Ehrenfest Method: A Route to Wave Function-Free Photochemistry and Nonadiabatic Dynamics with Only Potential Energies and Gradients. Journal of chemical theory and computation (2024)
Hongtao Zhong, Qinghui Meng, Bowen Mei, Andy Thawko, Chao Yan, Ning Liu, Xingqian Mao, Ziyu Wang, Gerard Wysocki, Donald G Truhlar, Yiguang Ju
Kinetics and Mechanism of the Singlet Oxygen Atom Reaction with Dimethyl Ether. The journal of physical chemistry letters 15 (23) (2024)
Yinan Shu, Zhaohan Zhu, Siriluk Kanchanakungwankul, Donald G Truhlar
Small Representative Databases for Testing and Validating Density Functionals and Other Electronic Structure Methods. The journal of physical chemistry. A (2024)
Yinan Shu, Zoltan Varga, Aiswarya M Parameswaran, Donald G Truhlar
Fitting of Coupled Potential Energy Surfaces via Discovery of Companion Matrices by Machine Intelligence. Journal of chemical theory and computation (2024)
Qiao Gao, Chuanyang Shen, Haofei Zhang, Bo Long, Donald G Truhlar
Quantitative kinetics reveal that reactions of HO 2 are a significant sink for aldehydes in the atmosphere and may initiate the formation of highly oxygenated molecules via autoxidation. Physical chemistry chemical physics : PCCP (2024)
Yinan Shu, Donald G Truhlar
Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical Trajectories. The journal of physical chemistry. A 128 (18) (2024)
Yinan Shu, Donald G Truhlar
Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical Trajectories. The journal of physical chemistry. A (2024)
Paul B Calio, Matthew R Hermes, Jie J Bao, Ignacio Fdez Galván, Roland Lindh, Donald G Truhlar, Soumen Ghosh
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory. The journal of physical chemistry. A 128 (9) (2024)
Matthew R Hennefarth, Matthew R Hermes, Donald G Truhlar, Soumen Ghosh
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory. Journal of chemical theory and computation (2024)
Yinan Shu, Zhaohan Zhu, Siriluk Kanchanakungwankul, Donald G Truhlar
Small Representative Databases for Testing and Validating Density Functionals and Other Electronic Structure Methods. The journal of physical chemistry. A 128 (31) (2024)
Matthew R Hennefarth, Matthew R Hermes, Donald G Truhlar, Soumen Ghosh
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory. Journal of chemical theory and computation 20 (9) (2024)
Paul B Calio, Matthew R Hermes, Jie J Bao, Ignacio Fdez Galván, Roland Lindh, Donald G Truhlar, Soumen Ghosh
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory. The journal of physical chemistry. A (2024)
Hongtao Zhong, Qinghui Meng, Bowen Mei, Andy Thawko, Chao Yan, Ning Liu, Xingqian Mao, Ziyu Wang, Gerard Wysocki, Donald G Truhlar, Yiguang Ju
Kinetics and Mechanism of the Singlet Oxygen Atom Reaction with Dimethyl Ether. The journal of physical chemistry letters (2024)
Yinan Shu, Linyao Zhang, Dihua Wu, Xiye Chen, Shaozeng Sun, Donald G Truhlar
New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States. Journal of chemical theory and computation (2023)
Zhihong Hu, Qimei Di, Bingzhi Liu, Yanbo Li, Yunrui He, Qingbo Zhu, Qiang Xu, Philippe Dagaut, Nils Hansen, S Mani Sarathy, Lili Xing, Donald G Truhlar, Zhandong Wang
Elucidating the photodissociation fingerprint and quantifying the determination of organic hydroperoxides in gas-phase autoxidation. Proceedings of the National Academy of Sciences of the United States of America 120 (10) (2023)
Edward N Brothers, Ashfaq A Bengali, Giovanni Scalmani, Benjamin G Janesko, Pragya Verma, Donald G Truhlar, Michael J Frisch
Comparing Density Functional Theory Metal-Ligand Bond Dissociation Enthalpies with Experimental Solution-Phase Enthalpies of Activation for Bond Dissociation. The journal of physical chemistry. A (2023)
Matthew R Hennefarth, Matthew R Hermes, Donald G Truhlar, Soumen Ghosh
Linearized Pair-Density Functional Theory. Journal of chemical theory and computation (2023)
Bo Long, Yu Xia, Yu-Qiong Zhang, Donald G Truhlar
Kinetics of Sulfur Trioxide Reaction with Water Vapor to Form Atmospheric Sulfuric Acid. Journal of the American Chemical Society (2023)
Jiaxin Ning, Donald G Truhlar
Chemical Bonding in Isoelectronic NdO 2 and SmO 2 2 . The journal of physical chemistry. A (2023)
Jiaxin Ning, Donald G Truhlar
Electronic Excitation of ortho -Fluorothiophenol. The journal of physical chemistry. A (2023)
Yinan Shu, Donald G Truhlar
Decoherence and Its Role in Electronically Nonadiabatic Dynamics. Journal of chemical theory and computation (2023)
Siriluk Kanchanakungwankul, Pragya Verma, Benjamin G Janesko, Giovanni Scalmani, Michael J Frisch, Donald G Truhlar
M11pz: A Nonlocal Meta Functional with Zero Hartree-Fock Exchange and with Broad Accuracy for Chemical Energies and Structures. Journal of chemical theory and computation (2023)
Dayou Zhang, Donald G Truhlar
An Accurate Density Coherence Functional for Hybrid Multiconfiguration Density Coherence Functional Theory. Journal of chemical theory and computation (2023)
Yinan Shu, Donald G Truhlar
Decoherence and Its Role in Electronically Nonadiabatic Dynamics. Journal of chemical theory and computation (2023)
Yinan Shu, Zoltan Varga, Dayou Zhang, Donald G Truhlar
ChemPotPy : A Python Library for Analytic Representations of Potential Energy Surfaces and Diabatic Potential Energy Matrices. The journal of physical chemistry. A (2023)
Zhihong Hu, Qimei Di, Bingzhi Liu, Yanbo Li, Yunrui He, Qingbo Zhu, Qiang Xu, Philippe Dagaut, Nils Hansen, S Mani Sarathy, Lili Xing, Donald G Truhlar, Zhandong Wang
Elucidating the photodissociation fingerprint and quantifying the determination of organic hydroperoxides in gas-phase autoxidation. Proceedings of the National Academy of Sciences of the United States of America 120 (10) (2023)
Maryam Mansoori Kermani, Hanwei Li, Alistar Ottochian, Orlando Crescenzi, Benjamin G Janesko, Giovanni Scalmani, Michael J Frisch, Ilaria Ciofini, Carlo Adamo, Donald G Truhlar
Barrier Heights for Diels-Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules. The journal of physical chemistry letters (2023)
Daniel S King, Donald G Truhlar, Soumen Ghosh
Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory. Journal of chemical theory and computation (2023)
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I Bokarev, Ria Broer, Roberto Cacciari, Paul B Calio, Rebecca K Carlson, Rafael C Couto, Luis Cerdán, Liviu F Chibotaru, Nicholas F Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G Delcey, Luca De Vico, Werner Dobrautz, Sijia S Dong, Rulin Feng, Nicolas Ferré, Michael Filatov Gulak, Soumen Ghosh, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R Hennefarth, Matthew R Hermes, Chad E Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S Kaliakin, Marjan Khamesian, Daniel S King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst Dennis Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C D Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M Sand, Igor Schapiro, Thais R Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K Staab, Tjerk P Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David R Yarkony, Chen Zhou, J Patrick Zobel, Roland Lindh
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry. Journal of chemical theory and computation (2023)
Xiaorui Zhao, Yinan Shu, Linyao Zhang, Xuefei Xu, Donald G Truhlar
Direct Nonadiabatic Dynamics of Ammonia with Curvature-Driven Coherent Switching with Decay of Mixing and with Fewest Switches with Time Uncertainty: An Illustration of Population Leaking in Trajectory Surface Hopping Due to Frustrated Hops. Journal of chemical theory and computation (2023)
Yan Sun, Bo Long, Donald G Truhlar
Unimolecular Reactions of E -Glycolaldehyde Oxide and Its Reactions with One and Two Water Molecules. Research (Washington, D.C.) 6 (2023)
Yinan Shu, Donald G Truhlar
Decoherence and Its Role in Electronically Nonadiabatic Dynamics. Journal of chemical theory and computation (2023)
Ying Yang, Siriluk Kanchanakungwankul, Suman Bhaumik, Qing Ma, Sol Ahn, Donald G Truhlar, Joseph T Hupp
Bioinspired Cu(II) Defect Sites in ZIF-8 for Selective Methane Oxidation. Journal of the American Chemical Society (2023)
Farideh Badichi Akher, Yinan Shu, Zoltan Varga, Suman Bhaumik, Donald G Truhlar
Parametrically Managed Activation Function for Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential. The journal of physical chemistry. A (2023)
Farideh Badichi Akher, Yinan Shu, Zoltan Varga, Donald G Truhlar
Semiclassical Multistate Dynamics for Six Coupled 5 A ' States of O + O 2 . Journal of chemical theory and computation (2023)
Yinan Shu, Linyao Zhang, Dihua Wu, Xiye Chen, Shaozeng Sun, Donald G Truhlar
New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States. Journal of chemical theory and computation 19 (9) (2023)
Jiaxin Ning, Donald G Truhlar
Electronic Excitation of ortho -Fluorothiophenol. The journal of physical chemistry. A 127 (6) (2023)
Yinan Shu, Linyao Zhang, Dihua Wu, Xiye Chen, Shaozeng Sun, Donald G Truhlar
New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States. Journal of chemical theory and computation (2023)
Aleksandr O Lykhin, Moritz K A Baumgarten, Donald G Truhlar, Soumen Ghosh
Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction. The journal of physical chemistry. A (2023)
Wenqi Chen, Pengchao Zhang, Donald G Truhlar, Jingjing Zheng, Xuefei Xu
Correction to "Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions". Journal of chemical theory and computation 19 (9) (2023)
Yinan Shu, Linyao Zhang, Dihua Wu, Xiye Chen, Shaozeng Sun, Donald G Truhlar
New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States. Journal of chemical theory and computation (2023)
Aleksandr O Lykhin, Moritz K A Baumgarten, Donald G Truhlar, Soumen Ghosh
Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction. The journal of physical chemistry. A 127 (18) (2023)
Xiaorui Zhao, Isabella C D Merritt, Ruiqing Lei, Yinan Shu, Denis Jacquemin, Linyao Zhang, Xuefei Xu, Morgane Vacher, Donald G Truhlar
Nonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation. Journal of chemical theory and computation (2023)
Zhihong Hu, Qimei Di, Bingzhi Liu, Yanbo Li, Yunrui He, Qingbo Zhu, Qiang Xu, Philippe Dagaut, Nils Hansen, S Mani Sarathy, Lili Xing, Donald G Truhlar, Zhandong Wang
Elucidating the photodissociation fingerprint and quantifying the determination of organic hydroperoxides in gas-phase autoxidation. Proceedings of the National Academy of Sciences of the United States of America 120 (10) (2023)
Jiaxin Ning, Donald G Truhlar
Chemical Bonding in Isoelectronic NdO 2 and SmO 2 2 . The journal of physical chemistry. A 127 (10) (2023)
Yinan Shu, Linyao Zhang, Dihua Wu, Xiye Chen, Shaozeng Sun, Donald G Truhlar
New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States. Journal of chemical theory and computation (2023)
Yinan Shu, Donald G Truhlar
Decoherence and Its Role in Electronically Nonadiabatic Dynamics. Journal of chemical theory and computation (2023)
Jiaxin Ning, Donald G Truhlar
Chemical Bonding in Isoelectronic NdO 2 and SmO 2 2 . The journal of physical chemistry. A (2023)
Wenqi Chen, Pengchao Zhang, Donald G Truhlar, Jingjing Zheng, Xuefei Xu
Correction to "Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions". Journal of chemical theory and computation (2023)
Linyao Zhang, Yinan Shu, Chang Xing, Xiye Chen, Shaozeng Sun, Yudong Huang, Donald G Truhlar
Recommendation of Orbitals for G 0 W 0 Calculations on Molecules and Crystals. Journal of chemical theory and computation 18 (6) (2022)
Arturo Sauza-de la Vega, Riddhish Pandharkar, Gautam D Stroscio, Arup Sarkar, Donald G Truhlar, Soumen Ghosh
Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits. JACS Au 2 (9) (2022)
Ningjing Luo, Lianggang Feng, Huimin Yin, Andreas Stein, Shuping Huang, Zhufeng Hou, Donald G Truhlar
Li 8 MnO 6 : A Novel Cathode Material with Only Anionic Redox. ACS applied materials & interfaces 14 (26) (2022)
Wenqi Chen, Pengchao Zhang, Donald G Truhlar, Jingjing Zheng, Xuefei Xu
Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions. Journal of chemical theory and computation (2022)
Zoltan Varga, Rubén Meana-Pañeda, Guo-Liang Song, Yuliya Paukku, Donald G Truhlar
Erratum: "Potential energy surface of triplet N 2 O 2 " [J. Chem. Phys. 144, 024310 (2016)]. The Journal of chemical physics 157 (23) (2022)
Yiwei Liu, Cheng Zhang, Zhonghua Liu, Donald G Truhlar, Ying Wang, Xiao He
Supervised learning of a chemistry functional with damped dispersion. Nature computational science 3 (1) (2022)
Junxiang Zuo, Dayou Zhang, Donald G Truhlar, Hua Guo
Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory: The Lowest Doublet States Responsible for the N( 4 S u ) + C 2 ( a 3 Π u ) → CN( X 2 Σ + ) + C( 3 P g ) Reaction. Journal of chemical theory and computation (2022)
Paul B Calio, Donald G Truhlar, Soumen Ghosh
Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory. Journal of chemical theory and computation 18 (2) (2022)
Dihua Wu, Chen Zhou, Jie J Bao, Soumen Ghosh, Donald G Truhlar
Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory. Journal of chemical theory and computation 18 (4) (2022)
Yiwei Liu, Cheng Zhang, Zhonghua Liu, Donald G Truhlar, Ying Wang, Xiao He
Supervised learning of a chemistry functional with damped dispersion. Nature computational science 3 (1) (2022)
Lili Xing, Liuchao Lian, Zhandong Wang, Zhanjun Cheng, Yunrui He, Jintao Cui, Donald G Truhlar
Lowering of Reaction Rates by Energetically Favorable Hydrogen Bonding in the Transition State. Degradation of Biofuel Ketohydroperoxides by OH. Journal of the American Chemical Society 144 (37) (2022)
Daniel S King, Matthew R Hermes, Donald G Truhlar, Soumen Ghosh
Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection. Journal of chemical theory and computation 18 (10) (2022)
Bo Long, Yu Xia, Donald G Truhlar
Quantitative Kinetics of HO 2 Reactions with Aldehydes in the Atmosphere: High-Order Dynamic Correlation, Anharmonicity, and Falloff Effects Are All Important. Journal of the American Chemical Society 144 (43) (2022)
Yiwei Liu, Cheng Zhang, Zhonghua Liu, Donald G Truhlar, Ying Wang, Xiao He
Supervised learning of a chemistry functional with damped dispersion. Nature computational science 3 (1) (2022)
Cheng Zhang, Pragya Verma, Jiaxu Wang, Yiwei Liu, Xiao He, Ying Wang, Donald G Truhlar, Zhonghua Liu
Performance of Screened-Exchange Functionals for Band Gaps and Lattice Constants of Crystals. Journal of chemical theory and computation (2022)
Yu Xia, Bo Long, Shiru Lin, Chong Teng, Junwei Lucas Bao, Donald G Truhlar
Large Pressure Effects Caused by Internal Rotation in the s-cis-syn -Acrolein Stabilized Criegee Intermediate at Tropospheric Temperature and Pressure. Journal of the American Chemical Society 144 (11) (2022)
Yiwei Liu, Cheng Zhang, Zhonghua Liu, Donald G Truhlar, Ying Wang, Xiao He
Supervised learning of a chemistry functional with damped dispersion. Nature computational science 3 (1) (2022)
Yinan Shu, Linyao Zhang, Xiye Chen, Shaozeng Sun, Yudong Huang, Donald G Truhlar
Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping. Journal of chemical theory and computation 18 (3) (2022)
Cheng Zhang, Pragya Verma, Jiaxu Wang, Yiwei Liu, Xiao He, Ying Wang, Donald G Truhlar, Zhonghua Liu
Performance of Screened-Exchange Functionals for Band Gaps and Lattice Constants of Crystals. Journal of chemical theory and computation 19 (1) (2022)
Cheng Zhang, Pragya Verma, Jiaxu Wang, Yiwei Liu, Xiao He, Ying Wang, Donald G Truhlar, Zhonghua Liu
Performance of Screened-Exchange Functionals for Band Gaps and Lattice Constants of Crystals. Journal of chemical theory and computation 19 (1) (2022)
Yinan Shu, Zoltan Varga, Siriluk Kanchanakungwankul, Linyao Zhang, Donald G Truhlar
Diabatic States of Molecules. The journal of physical chemistry. A 126 (7) (2022)
Shanyu Han, Antonio G S de Oliveira-Filho, Yinan Shu, Donald G Truhlar, Hua Guo
Semiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH(A 2 Σ + ) by H 2 Based on an Improved Full-Dimensional Ab Initio Diabatic Potential Energy Matrix. Chemphyschem : a European journal of chemical physics and physical chemistry 23 (8) (2022)
Erica C Mitchell, Thais R Scott, Jie J Bao, Donald G Truhlar
Application of Multiconfiguration Pair-Density Functional Theory to the Diels-Alder Reaction. The journal of physical chemistry. A 126 (47) (2022)
Peng-Biao Wang, Donald G Truhlar, Yu Xia, Bo Long
Temperature-dependent kinetics of the atmospheric reaction between CH 2 OO and acetone. Physical chemistry chemical physics : PCCP 24 (21) (2022)
Rui Ming Zhang, Xuefei Xu, Donald G Truhlar
Observing Intramolecular Vibrational Energy Redistribution via the Short-Time Fourier Transform. The journal of physical chemistry. A 126 (19) (2022)
Rui Ming Zhang, Wenqi Chen, Donald G Truhlar, Xuefei Xu
Master equation study of hydrogen abstraction from HCHO by OH via a chemically activated intermediate. Faraday discussions 238 (0) (2022)
Gautam D Stroscio, Chen Zhou, Donald G Truhlar, Soumen Ghosh
Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings. The journal of physical chemistry. A 126 (24) (2022)
Prachi Sharma, Andrew J Jenkins, Giovanni Scalmani, Michael J Frisch, Donald G Truhlar, Soumen Ghosh, Xiaosong Li
Exact-Two-Component Multiconfiguration Pair-Density Functional Theory. Journal of chemical theory and computation 18 (5) (2022)
Linyao Zhang, Yinan Shu, Suman Bhaumik, Xiye Chen, Shaozeng Sun, Yudong Huang, Donald G Truhlar
Nonadiabatic Dynamics of 1,3-Cyclohexadiene by Curvature-Driven Coherent Switching with Decay of Mixing. Journal of chemical theory and computation (2022)
Jingyun Ye, Donald G Truhlar
Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State Surfaces. Journal of the American Chemical Society 144 (28) (2022)
Chen Zhou, Matthew R Hermes, Dihua Wu, Jie J Bao, Riddhish Pandharkar, Daniel R King, Dayou Zhang, Thais R Scott, Aleksandr O Lykhin, Laura Gagliardi, Donald G Truhlar
Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory. Chemical science 13 (26) (2022)
Dandan Lu, Donald G Truhlar, Hua Guo
Reactive and Nonreactive Collisions between NO(X 2 Π) and O( 3 P) under Hyperthermal Conditions. The journal of physical chemistry. A 126 (26) (2022)
Riddhish Pandharkar, Matthew R Hermes, Christopher J Cramer, Donald G Truhlar, Soumen Ghosh
Localized Active Space Pair-Density Functional Theory. Journal of chemical theory and computation 17 (5) (2021)
Yinan Shu, Zoltan Varga, Antonio Gustavo Sampaio de Oliveira-Filho, Donald G Truhlar
Permutationally Restrained Diabatization by Machine Intelligence. Journal of chemical theory and computation 17 (2) (2021)
Meagan S Oakley, Soumen Ghosh, Donald G Truhlar
Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings. Molecules (Basel, Switzerland) 26 (10) (2021)
Chen Zhou, Dihua Wu, Soumen Ghosh, Donald G Truhlar
Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory. Journal of chemical theory and computation 17 (8) (2021)
Zoltan Varga, Donald G Truhlar
Potential energy surface for high-energy N + N2 collisions. Physical chemistry chemical physics : PCCP 23 (46) (2021)
Siriluk Kanchanakungwankul, Donald G Truhlar
Examination of How Well Long-Range-Corrected Density Functionals Satisfy the Ionization Energy Theorem. Journal of chemical theory and computation 17 (8) (2021)
Bo Long, Ying Wang, Yu Xia, Xiao He, Junwei Lucas Bao, Donald G Truhlar
Atmospheric Kinetics: Bimolecular Reactions of Carbonyl Oxide by a Triple-Level Strategy. Journal of the American Chemical Society 143 (22) (2021)
Lu Gem Gao, Donald G Fleming, Donald G Truhlar, Xuefei Xu
Large Anharmonic Effects on Tunneling and Kinetics: Reaction of Propane with Muonium. The journal of physical chemistry letters 12 (17) (2021)
Aleksandr O Lykhin, Donald G Truhlar, Soumen Ghosh
Role of Triplet States in the Photodynamics of Aniline. Journal of the American Chemical Society 143 (15) (2021)
Jiaxin Ning, Donald G Truhlar
Spin-Orbit Coupling Changes the Identity of the Hyper-Open-Shell Ground State of Ce+, and the Bond Dissociation Energy of CeH+ Proves to Be Challenging for Theory. Journal of chemical theory and computation 17 (3) (2021)

Donald G Truhlar.css-eqlu8i{font-size:small;padding-left:4px;} (D G Truhlar, Donald G Truhlara)

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Donald G Truhlar (D G Truhlar, Donald G Truhlara)