Donald G. Truhlar

Publication Activity (10 Years)

Years Active: 1988-2024
Publications (10 Years): 12

Top Topics

Mechanical Devices

Static Analysis

Computer Programs

Chemical Reaction

Top Venues

Comput. Phys. Commun.

J. Comput. Chem.

Nat. Comput. Sci.

Publications

Yinan Shu, Linyao Zhang, Donald G. Truhlar
ANT 2023: A program for adiabatic and nonadiabatic trajectories. Comput. Phys. Commun. 296 (2024)
Rubén Meana-Pañeda, Jingjing Zheng, Junwei Lucas Bao, Shuxia Zhang, Benjamin J. Lynch, José C. Corchado, Yao-Yuan Chuang, Patton L. Fast, Wei-Ping Hu, Yi-Ping Liu, Gillian C. Lynch, Kiet A. Nguyen, Charles F. Jackels, Antonio Fernández-Ramos, Benjamin A. Ellingson, Vasilios S. Melissas, Jordi Villá, Ivan Rossi, Elena L. Coitiño, Jingzhi Pu, Titus V. Albu, Rui Ming Zhang, Xuefei Xu, Artur Ratkiewicz, Rozeanne Steckler, Bruce C. Garrett, Alan D. Isaacson, Donald G. Truhlar
: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement. Comput. Phys. Commun. 294 (2024)
Yinan Shu, Zoltán Varga, Ahren Jasper, Joaquin Espinosa-Garcia, José C. Corchado, Donald G. Truhlar
: New version of a potential energy surface library for chemical systems. Comput. Phys. Commun. 294 (2024)
Hai Lin, Yan Zhang, Soroosh Pezeshki, Adam W. Duster, Bo Wang, Xin-Ping Wu, Shi-Wen Zheng, Laura Gagliardi, Donald G. Truhlar
QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations. Comput. Phys. Commun. 295 (2024)
Yiwei Liu, Cheng Zhang, Zhonghua Liu, Donald G. Truhlar, Ying Wang, Xiao He
Supervised learning of a chemistry functional with damped dispersion. Nat. Comput. Sci. 3 (1) (2023)
Wenqi Chen, Jingjing Zheng, Junwei Lucas Bao, Donald G. Truhlar, Xuefei Xu
: A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates. Comput. Phys. Commun. 288 (2023)
Rui Ming Zhang, Xuefei Xu, Donald G. Truhlar
TUMME 2023: Tsinghua University Minnesota Master Equation program. New version announcement. Comput. Phys. Commun. 293 (2023)
Rui Ming Zhang, Xuefei Xu, Donald G. Truhlar
TUMME: Tsinghua University Minnesota Master Equation program. Comput. Phys. Commun. 270 (2022)
David Ferro-Costas, Donald G. Truhlar, Antonio Fernández-Ramos
: A thermal rate constant calculator and a chemical kinetics simulator. Comput. Phys. Commun. 256 (2020)
David Ferro-Costas, M. Natália Dias Soeiro Cordeiro, Donald G. Truhlar, Antonio Fernández-Ramos
Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules. Comput. Phys. Commun. 232 (2018)
Haoyu S. Yu, Lucas J. Fiedler, I. M. Alecu, Donald G. Truhlar
Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries. Comput. Phys. Commun. 210 (2017)
Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson, Liviu F. Chibotaru, Mickaël G. Delcey, Luca De Vico, Ignacio Fdez. Galván, Nicolas Ferré, Luis Manuel Frutos, Laura Gagliardi, Marco Garavelli, Angelo Giussani, Chad E. Hoyer, Giovanni Li Manni, Hans Lischka, Dongxia Ma, Per-Åke Malmqvist, Thomas Müller, Artur Nenov, Massimo Olivucci, Thomas Bondo Pedersen, Daoling Peng, Felix Plasser, Ben Pritchard, Markus Reiher, Ivan Rivalta, Igor Schapiro, Javier Segarra-Martí, Michael Stenrup, Donald G. Truhlar, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Victor P. Vysotskiy, Oliver Weingart, Felipe Zapata, Roland Lindh
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. J. Comput. Chem. 37 (5) (2016)
Jingjing Zheng, Rubén Meana-Pañeda, Donald G. Truhlar
MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential. Comput. Phys. Commun. 184 (8) (2013)
Jingjing Zheng, Steven L. Mielke, Kenneth L. Clarkson, Donald G. Truhlar
MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity. Comput. Phys. Commun. 183 (8) (2012)
Adélia J. A. Aquino, Dana Nachtigallova, Pavel Hobza, Donald G. Truhlar, Christof Hättig, Hans Lischka
The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study. J. Comput. Chem. 32 (7) (2011)
Raphael F. Ribeiro, Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar
Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models. J. Comput. Aided Mol. Des. 24 (4) (2010)
Nathan E. Schultz, Yan Zhao, Donald G. Truhlar
Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations. J. Comput. Chem. 29 (2) (2008)
Donald G. Truhlar
Valence bond theory for chemical dynamics. J. Comput. Chem. 28 (1) (2007)
Mireia Garcia-Viloca, Cristóbal Alhambra, Donald G. Truhlar, Jiali Gao
Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects. J. Comput. Chem. 24 (2) (2003)
Jason D. Thompson, Christopher J. Cramer, Donald G. Truhlar
Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP. J. Comput. Chem. 24 (11) (2003)
Carles Curutchet, Christopher J. Cramer, Donald G. Truhlar, Manuel F. Ruiz-López, Daniel Rinaldi, Modesto Orozco, F. Javier Luque
Electrostatic component of solvation: Comparison of SCRF continuum models. J. Comput. Chem. 24 (3) (2003)
Derek M. Dolney, Gregory D. Hawkins, Paul Winget, Daniel A. Liotard, Christopher J. Cramer, Donald G. Truhlar
Universal solvation model based on conductor-like screening model. J. Comput. Chem. 21 (5) (2000)
Donald G. Truhlar, B. Vincent McKoy
Computational chemistry. Comput. Sci. Eng. 2 (6) (2000)
Susan E. Barrows, Joey W. Storer, Christopher J. Cramer, Alfred D. French, Donald G. Truhlar
Factors controlling relative stability of anomers and hydroxymethyl conformers of glucopyranose. J. Comput. Chem. 19 (10) (1998)
Daniel A. Liotard, Gregory D. Hawkins, Gillian C. Lynch, Christopher J. Cramer, Donald G. Truhlar
Improved Methods for Semiempirical Solvation Models. J. Comput. Chem. 16 (4) (1995)
Joey W. Storer, David J. Giesen, Christopher J. Cramer, Donald G. Truhlar
Class IV charge models: A new semiempirical approach in quantum chemistry. J. Comput. Aided Mol. Des. 9 (1) (1995)
Christopher J. Cramer, Donald G. Truhlar
AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution. J. Comput. Aided Mol. Des. 6 (6) (1992)
David L. Cochrane, Donald G. Truhlar
Strategies and performance norms for efficient utilization of vector pipeline computers as illustrated by the classical mechanical simulation of rotationally inelastic collisions. Parallel Comput. 6 (1) (1988)