Donald G. Truhlar

According to our database, Donald G. Truhlar authored at least 29 papers between 1988 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

2024

<i>PotLib 2023</i>: New version of a potential energy surface library for chemical systems.

Yinan Shu, Zoltán Varga, Ahren Jasper, Joaquin Espinosa-Garcia, José C. Corchado, Donald G. Truhlar

Comput. Phys. Commun., January, 2024

<i>Polyrate 2023</i>: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement.

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

Comput. Phys. Commun., January, 2024

ANT 2023: A program for adiabatic and nonadiabatic trajectories.

Yinan Shu, Linyao Zhang, Donald G. Truhlar

Comput. Phys. Commun., 2024

QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations.

Hai Lin, Yan Zhang, Soroosh Pezeshki, Adam W. Duster, Bo Wang, Xin-Ping Wu, Shi-Wen Zheng, Laura Gagliardi, Donald G. Truhlar

Comput. Phys. Commun., 2024

2023

TUMME 2023: Tsinghua University Minnesota Master Equation program. New version announcement.

Rui Ming Zhang, Xuefei Xu, Donald G. Truhlar

Comput. Phys. Commun., December, 2023

<i>MSTor 2023</i>: A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates.

Wenqi Chen, Jingjing Zheng, Junwei Lucas Bao, Donald G. Truhlar, Xuefei Xu

Comput. Phys. Commun., July, 2023

Supervised learning of a chemistry functional with damped dispersion.

Yiwei Liu, Cheng Zhang, Zhonghua Liu, Donald G. Truhlar, Ying Wang, Xiao He

Nat. Comput. Sci., 2023

2022

TUMME: Tsinghua University Minnesota Master Equation program.

Rui Ming Zhang, Xuefei Xu, Donald G. Truhlar

Comput. Phys. Commun., 2022

2020

<i>Pilgrim</i>: A thermal rate constant calculator and a chemical kinetics simulator.

David Ferro-Costas, Donald G. Truhlar, Antonio Fernández-Ramos

Comput. Phys. Commun., 2020

2018

Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules.

David Ferro-Costas, M. Natália Dias Soeiro Cordeiro, Donald G. Truhlar, Antonio Fernández-Ramos

Comput. Phys. Commun., 2018

2017

Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries.

Haoyu S. Yu, Lucas J. Fiedler, I. M. Alecu, Donald G. Truhlar

Comput. Phys. Commun., 2017

2016

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.

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

J. Comput. Chem., 2016

2013

MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential.

Jingjing Zheng, Rubén Meana-Pañeda, Donald G. Truhlar

Comput. Phys. Commun., 2013

2012

MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity.

Jingjing Zheng, Steven L. Mielke, Kenneth L. Clarkson, Donald G. Truhlar

Comput. Phys. Commun., 2012

2011

The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study.

Adélia J. A. Aquino, Dana Nachtigallova, Pavel Hobza, Donald G. Truhlar, Christof Hättig, Hans Lischka

J. Comput. Chem., 2011

2010

Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models.

Raphael F. Ribeiro, Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar

J. Comput. Aided Mol. Des., 2010

2008

Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations.

Nathan E. Schultz, Yan Zhao, Donald G. Truhlar

J. Comput. Chem., 2008

2007

Valence bond theory for chemical dynamics.

Donald G. Truhlar

J. Comput. Chem., 2007

2003

Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP.

Jason D. Thompson, Christopher J. Cramer, Donald G. Truhlar

J. Comput. Chem., 2003

Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects.

Mireia Garcia-Viloca, Cristóbal Alhambra, Donald G. Truhlar, Jiali Gao

J. Comput. Chem., 2003

Electrostatic component of solvation: Comparison of SCRF continuum models.

Carles Curutchet, Christopher J. Cramer, Donald G. Truhlar, Manuel F. Ruiz-López, Daniel Rinaldi, Modesto Orozco, F. Javier Luque

J. Comput. Chem., 2003

2000

Universal solvation model based on conductor-like screening model.

Derek M. Dolney, Gregory D. Hawkins, Paul Winget, Daniel A. Liotard, Christopher J. Cramer, Donald G. Truhlar

J. Comput. Chem., 2000

Computational chemistry.

Donald G. Truhlar, B. Vincent McKoy

Comput. Sci. Eng., 2000

1998

Factors controlling relative stability of anomers and hydroxymethyl conformers of glucopyranose.

Susan E. Barrows, Joey W. Storer, Christopher J. Cramer, Alfred D. French, Donald G. Truhlar

J. Comput. Chem., 1998

1995

Improved Methods for Semiempirical Solvation Models.

Daniel A. Liotard, Gregory D. Hawkins, Gillian C. Lynch, Christopher J. Cramer, Donald G. Truhlar

J. Comput. Chem., 1995

Class IV charge models: A new semiempirical approach in quantum chemistry.

Joey W. Storer, David J. Giesen, Christopher J. Cramer, Donald G. Truhlar

J. Comput. Aided Mol. Des., 1995

17. Problem Decomposition Techniques in Quantum Mechanical Reactive Scattering.

David W. Schwenke, Donald G. Truhlar

Proceedings of the Domain-Based Parallelism and Problem Decomposition Methods in Computational Science and Engineering, 1995

1992

AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution.

Christopher J. Cramer, Donald G. Truhlar

J. Comput. Aided Mol. Des., 1992

1988

Strategies and performance norms for efficient utilization of vector pipeline computers as illustrated by the classical mechanical simulation of rotationally inelastic collisions.

David L. Cochrane, Donald G. Truhlar

Parallel Comput., 1988