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2020 – today
- 2024
[j28]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:
Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement. Comput. Phys. Commun. 294: 108933 (2024)- [j27]Yinan Shu, Zoltán Varga, Ahren Jasper, Joaquin Espinosa-Garcia, José C. Corchado, Donald G. Truhlar:
PotLib 2023: New version of a potential energy surface library for chemical systems. Comput. Phys. Commun. 294: 108937 (2024) - [j26]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: 108987 (2024) - [j25]Yinan Shu, Linyao Zhang, Donald G. Truhlar:
ANT 2023: A program for adiabatic and nonadiabatic trajectories. Comput. Phys. Commun. 296: 109021 (2024) - 2023
- [j24]Wenqi Chen, Jingjing Zheng, Junwei Lucas Bao, Donald G. Truhlar, Xuefei Xu:
MSTor 2023: A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates. Comput. Phys. Commun. 288: 108740 (2023) - [j23]Rui Ming Zhang, Xuefei Xu, Donald G. Truhlar:
TUMME 2023: Tsinghua University Minnesota Master Equation program. New version announcement. Comput. Phys. Commun. 293: 108894 (2023) - [j22]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): 48-58 (2023) - 2022
- [j21]Rui Ming Zhang, Xuefei Xu, Donald G. Truhlar:
TUMME: Tsinghua University Minnesota Master Equation program. Comput. Phys. Commun. 270: 108140 (2022) - 2020
- [j20]David Ferro-Costas, Donald G. Truhlar, Antonio Fernández-Ramos:
Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator. Comput. Phys. Commun. 256: 107457 (2020)
2010 – 2019
- 2018
- [j19]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: 190-205 (2018) - 2017
- [j18]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: 132-138 (2017) - 2016
- [j17]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): 506-541 (2016) - 2013
- [j16]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): 2032-2033 (2013) - 2012
- [j15]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): 1803-1812 (2012) - 2011
- [j14]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): 1217-1227 (2011) - 2010
- [j13]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): 317-333 (2010)
2000 – 2009
- 2008
- [j12]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): 185-189 (2008) - 2007
- [j11]Donald G. Truhlar:
Valence bond theory for chemical dynamics. J. Comput. Chem. 28(1): 73-86 (2007) - 2003
- [j10]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): 177-190 (2003) - [j9]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): 284-297 (2003) - [j8]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): 1291-1304 (2003) - 2000
- [j7]Donald G. Truhlar, B. Vincent McKoy:
Computational chemistry. Comput. Sci. Eng. 2(6): 19-21 (2000) - [j6]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): 340-366 (2000)
1990 – 1999
- 1998
- [j5]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): 1111-1129 (1998) - 1995
- [j4]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): 87-110 (1995) - [j3]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): 422-440 (1995) - [p1]David W. Schwenke, Donald G. Truhlar:
17. Problem Decomposition Techniques in Quantum Mechanical Reactive Scattering. Domain-Based Parallelism and Problem Decomposition Methods in Computational Science and Engineering 1995: 303-323 - [e1]David E. Keyes, Youcef Saad, Donald G. Truhlar:
Domain-Based Parallelism and Problem Decomposition Methods in Computational Science and Engineering. SIAM 1995, ISBN 978-0-89871-348-0 [contents] - 1992
- [j2]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): 629-666 (1992)
1980 – 1989
- 1988
- [j1]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): 63-85 (1988)
Coauthor Index
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