Donald Truhlar
University of Minnesota-Twin Cities
H-index: 196
North America-United States
Top articles of Donald Truhlar
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations | Computer Physics Communications | Hai Lin Yan Zhang Soroosh Pezeshki Adam W Duster Bo Wang | 2024/2/1 |
Variational Selection between Multiconfigurational Wave Functions using Density Functional Theory | Bulletin of the American Physical Society | Daniel King Donald Truhlar Laura Gagliardi | 2024/3/5 |
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory | Journal of Chemical Theory and Computation | Matthew R Hennefarth Matthew R Hermes Donald G Truhlar Laura Gagliardi | 2024/1/23 |
Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical Trajectories | The Journal of Physical Chemistry A | Yinan Shu Donald G Truhlar | 2024/4/26 |
ANT 2023: A program for adiabatic and nonadiabatic trajectories | Computer Physics Communications | Yinan Shu Linyao Zhang Donald G Truhlar | 2024/3/1 |
PotLib 2023: New version of a potential energy surface library for chemical systems | Computer Physics Communications | Yinan Shu Zoltan Varga Ahren Jasper Joaquin Espinosa-Garcia Jose C Corchado | 2024/1/1 |
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry? | Journal of the American Chemical Society | Hanwei Li Maryam Mansoori Kermani Alistar Ottochian Orlando Crescenzi Benjamin G Janesko | 2024/2/27 |
Parametrically managed activation function for fitting a neural network potential with physical behavior enforced by lower-level density functional theory calculation | Bulletin of the American Physical Society | Suman Bhaumik Yinan Shu Donald Truhlar | 2024/3/7 |
Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement | Comput. Phys. Commun. | X. Xu R. Meana-Paneda J. Zheng J. L. Bao S. Zhang | 2024 |
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory | The Journal of Physical Chemistry A | Paul B Calio Matthew R Hermes Jie J Bao Ignacio Fdez Galván Roland Lindh | 2024/2/26 |
Multiconfiguration Pair-Density Functional Theory for Strongly Correlated Systems | Accounts of Chemical Research | Laura Gagliardi Donald G Truhlar Giovanni Li Manni Rebecca K Carlson Chad E Hoyer | 2017/1/17 |
Parametrically Managed Activation Functions for Improved Global Potential Energy Surfaces for Six Coupled 5 A′ States and Fourteen Coupled 3 A′ States of O+ O2 | The Journal of Physical Chemistry A | Yinan Shu Farideh Badichi Akher Hua Guo Donald G Truhlar | 2024/2/13 |
Multiconfiguration Nonclassical-Energy Functional Theory | Bulletin of the American Physical Society | Donald Truhlar | 2024/3/5 |
Electronic Excitation of ortho-Fluorothiophenol | The Journal of Physical Chemistry A | Jiaxin Ning Donald G Truhlar | 2023/2/7 |
Unimolecular reactions of anti‐glycolaldehyde oxide and its reactions with one and two water molecules | Yan Sun Bo Long DG Truhlar | 2023/3/21 | |
Linearized Pair-Density Functional Theory | Journal of Chemical Theory and Computation | Matthew R Hennefarth Matthew R Hermes Donald G Truhlar Laura Gagliardi | 2023/5/19 |
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 | Edward N Brothers Ashfaq A Bengali Giovanni Scalmani Benjamin G Janesko Pragya Verma | 2023/11/8 |
Semiclassical Multistate Dynamics for Six Coupled 5A′ States of O + O2 | Journal of Chemical Theory and Computation | Farideh Badichi Akher Yinan Shu Zoltan Varga Donald G Truhlar | 2023/7/13 |
An Accurate Density Coherence Functional for Hybrid Multiconfiguration Density Coherence Functional Theory | Journal of Chemical Theory and Computation | Dayou Zhang Donald G Truhlar | 2023/9/14 |
Decoherence and its role in electronically nonadiabatic dynamics | Yinan Shu Donald G Truhlar | 2023/1/9 |
Co-Authors
