Donald G. Truhlar

According to our database1, Donald G. Truhlar authored at least 21 papers between 1988 and 2020.

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Bibliography

2020
<i>Pilgrim</i>: A thermal rate constant calculator and a chemical kinetics simulator.
Comput. Phys. Commun., 2020

2018
Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules.
Comput. Phys. Commun., 2018

2017
Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries.
Comput. Phys. Commun., 2017

2016
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
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.
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.
Comput. Phys. Commun., 2012

2011
The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study.
J. Comput. Chem., 2011

2010
Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models.
J. Comput. Aided Mol. Des., 2010

2008
Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations.
J. Comput. Chem., 2008

2007
Valence bond theory for chemical dynamics.
J. Comput. Chem., 2007

2003
Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP.
J. Comput. Chem., 2003

Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects.
J. Comput. Chem., 2003

Electrostatic component of solvation: Comparison of SCRF continuum models.
J. Comput. Chem., 2003

2000
Universal solvation model based on conductor-like screening model.
J. Comput. Chem., 2000

Computational chemistry.
Comput. Sci. Eng., 2000

1998
Factors controlling relative stability of anomers and hydroxymethyl conformers of glucopyranose.
J. Comput. Chem., 1998

1995
Improved Methods for Semiempirical Solvation Models.
J. Comput. Chem., 1995

Class IV charge models: A new semiempirical approach in quantum chemistry.
J. Comput. Aided Mol. Des., 1995

17. Problem Decomposition Techniques in Quantum Mechanical Reactive Scattering.
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.
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.
Parallel Comput., 1988


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