Donald G. Truhlar

29 papers A 1Journal 26

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	Progress and prospects of density functional development. Nat. Comput. Sci. Donald G. Truhlar, Dayou Zhang, Yinan Shu
2025	J	`jnl`	DC24: A new density coherence functional for multiconfiguration density-coherence functional theory. J. Comput. Chem. Dayou Zhang, Yinan Shu, Donald G. Truhlar
2024	J	`jnl`	ANT 2023: A program for adiabatic and nonadiabatic trajectories. Comput. Phys. Commun. Yinan Shu, Linyao Zhang, Donald G. Truhlar
2024	A	`conf`	Pushing the Limit of Quantum Mechanical Simulation to the Raman Spectra of a Biological System with 100 Million Atoms. SC Honghui Shang, Ying Liu, Zhikun Wu, Zhenchuan Chen, Jinfeng Liu, Meiyue Shao, Yingzhou Li, Bowen Kan, Huimin Cui, Xiaobing Feng, Yunquan Zhang, Donald G. Truhlar, Hong An, Xiao He, Jinlong Yang
2024	J	`jnl`	QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations. Comput. Phys. Commun. Hai Lin, Yan Zhang, Soroosh Pezeshki, Adam W. Duster, Bo Wang, Xin-Ping Wu, Shi-Wen Zheng, Laura Gagliardi, Donald G. Truhlar
2023	J	`jnl`	Supervised learning of a chemistry functional with damped dispersion. Nat. Comput. Sci. Yiwei Liu, Cheng Zhang, Zhonghua Liu, Donald G. Truhlar, Ying Wang, Xiao He
2023	J	`jnl`	TUMME 2023: Tsinghua University Minnesota Master Equation program. New version announcement. Comput. Phys. Commun. Rui Ming Zhang, Xuefei Xu, Donald G. Truhlar
2022	J	`jnl`	TUMME: Tsinghua University Minnesota Master Equation program. Comput. Phys. Commun. Rui Ming Zhang, Xuefei Xu, Donald G. Truhlar
2018	J	`jnl`	Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules. Comput. Phys. Commun. David Ferro-Costas, M. Natália Dias Soeiro Cordeiro, Donald G. Truhlar, Antonio Fernández-Ramos
2017	J	`jnl`	Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries. Comput. Phys. Commun. Haoyu S. Yu, Lucas J. Fiedler, I. M. Alecu, Donald G. Truhlar
2016	J	`jnl`	Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. J. Comput. Chem. 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
2013	J	`jnl`	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. Jingjing Zheng, Rubén Meana-Pañeda, Donald G. Truhlar
2012	J	`jnl`	MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity. Comput. Phys. Commun. Jingjing Zheng, Steven L. Mielke, Kenneth L. Clarkson, Donald G. Truhlar
2011	J	`jnl`	The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study. J. Comput. Chem. Adélia J. A. Aquino, Dana Nachtigallova, Pavel Hobza, Donald G. Truhlar, Christof Hättig, Hans Lischka
2010	J	`jnl`	Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models. J. Comput. Aided Mol. Des. Raphael F. Ribeiro, Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar
2008	J	`jnl`	Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations. J. Comput. Chem. Nathan E. Schultz, Yan Zhao, Donald G. Truhlar
2007	J	`jnl`	Valence bond theory for chemical dynamics. J. Comput. Chem. Donald G. Truhlar
2003	J	`jnl`	Electrostatic component of solvation: Comparison of SCRF continuum models. J. Comput. Chem. Carles Curutchet, Christopher J. Cramer, Donald G. Truhlar, Manuel F. Ruiz-López, Daniel Rinaldi, Modesto Orozco, F. Javier Luque
2003	J	`jnl`	Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects. J. Comput. Chem. Mireia Garcia-Viloca, Cristóbal Alhambra, Donald G. Truhlar, Jiali Gao
2003	J	`jnl`	Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP. J. Comput. Chem. Jason D. Thompson, Christopher J. Cramer, Donald G. Truhlar
2000	J	`jnl`	Computational chemistry. Comput. Sci. Eng. Donald G. Truhlar, B. Vincent McKoy
2000	J	`jnl`	Universal solvation model based on conductor-like screening model. J. Comput. Chem. Derek M. Dolney, Gregory D. Hawkins, Paul Winget, Daniel A. Liotard, Christopher J. Cramer, Donald G. Truhlar
1998	J	`jnl`	Factors controlling relative stability of anomers and hydroxymethyl conformers of glucopyranose. J. Comput. Chem. Susan E. Barrows, Joey W. Storer, Christopher J. Cramer, Alfred D. French, Donald G. Truhlar
1995	—	`ch.`	17. Problem Decomposition Techniques in Quantum Mechanical Reactive Scattering. Domain-Based Parallelism and Problem Decomposition Methods in Computational Science and Engineering David W. Schwenke, Donald G. Truhlar
1995	J	`jnl`	Class IV charge models: A new semiempirical approach in quantum chemistry. J. Comput. Aided Mol. Des. Joey W. Storer, David J. Giesen, Christopher J. Cramer, Donald G. Truhlar
1995	—	`book`	Domain-Based Parallelism and Problem Decomposition Methods in Computational Science and Engineering David E. Keyes, Youcef Saad, Donald G. Truhlar
1995	J	`jnl`	Improved Methods for Semiempirical Solvation Models. J. Comput. Chem. Daniel A. Liotard, Gregory D. Hawkins, Gillian C. Lynch, Christopher J. Cramer, Donald G. Truhlar
1992	J	`jnl`	AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution. J. Comput. Aided Mol. Des. Christopher J. Cramer, Donald G. Truhlar
1988	J	`jnl`	Strategies and performance norms for efficient utilization of vector pipeline computers as illustrated by the classical mechanical simulation of rotationally inelastic collisions. Parallel Comput. David L. Cochrane, Donald G. Truhlar