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Donald G. Truhlar
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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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last updated on 2024-08-05 20:25 CEST by the dblp team
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