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)

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)

17. Problem Decomposition Techniques in Quantum Mechanical Reactive Scattering. - David W. Schwenke; Donald G. Truhlar (Domain-Based Parallelism and Problem Decomposition Methods in Computational Science and Engineering, 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)

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)

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)

Computational chemistry. - Donald G. Truhlar; B. Vincent McKoy (Comput. Sci. Eng., 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)

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)

Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects. - Mireia Garcia-Viloca; Cristóbal Alhambra; Donald G. Truhlar; Jiali Gao (J. Comput. Chem., 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)

Valence bond theory for chemical dynamics. - Donald G. Truhlar (J. Comput. Chem., 2007)

Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations. - Nathan E. Schultz; Yan Zhao 043; Donald G. Truhlar (J. Comput. Chem., 2008)

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)

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)

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)

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)

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; et al. (J. Comput. Chem., 2016)

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)

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)

Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator. - David Ferro-Costas; Donald G. Truhlar; Antonio Fernández-Ramos (Comput. Phys. Commun., 2020)

TUMME: Tsinghua University Minnesota Master Equation program. - Rui Ming Zhang; Xuefei Xu; Donald G. Truhlar (Comput. Phys. Commun., 2022)

Supervised learning of a chemistry functional with damped dispersion. - Yiwei Liu; Cheng Zhang; Zhonghua Liu; Donald G. Truhlar; Ying Wang 069; Xiao He 004 (Nat. Comput. Sci., 2023)

MSTor 2023: 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., 2023)

TUMME 2023: Tsinghua University Minnesota Master Equation program. New version announcement. - Rui Ming Zhang; Xuefei Xu; Donald G. Truhlar (Comput. Phys. Commun., 2023)

Pushing the Limit of Quantum Mechanical Simulation to the Raman Spectra of a Biological System with 100 Million Atoms. - Honghui Shang; Ying Liu 055; Zhikun Wu; Zhenchuan Chen; Jinfeng Liu 004; Meiyue Shao; Yingzhou Li; Bowen Kan; Huimin Cui; Xiaobing Feng 002; Yunquan Zhang; Donald G. Truhlar; et al. (SC, 2024)

QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations. - Hai Lin 007; Yan Zhang; Soroosh Pezeshki; Adam W. Duster; Bo Wang; Xin-Ping Wu; Shi-Wen Zheng; Laura Gagliardi; Donald G. Truhlar (Comput. Phys. Commun., 2024)

ANT 2023: A program for adiabatic and nonadiabatic trajectories. - Yinan Shu; Linyao Zhang; Donald G. Truhlar (Comput. Phys. Commun., 2024)

Polyrate 2023: 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; et al. (Comput. Phys. Commun., 2024)

PotLib 2023: 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., 2024)

DC24: A new density coherence functional for multiconfiguration density-coherence functional theory. - Dayou Zhang; Yinan Shu; Donald G. Truhlar (J. Comput. Chem., 2025)