Donald G. Truhlar

List of research outcomes

This list is not complete and representing at the moment only items from zbMATH Open and arXiv. We are working on additional sources - please check back here soon!

Publication	Date of Publication	Type
ANT 2023: a program for adiabatic and nonadiabatic trajectories Computer Physics Communications	2024-02-12	Paper
\textit{Polyrate 2023}: a computer program for the calculation of chemical reaction rates for polyatomics. New version announcement Computer Physics Communications	2023-11-10	Paper
\textit{PotLib 2023}: new version of a potential energy surface library for chemical systems Computer Physics Communications	2023-11-10	Paper
\textit{MSTor 2023}: a new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates Computer Physics Communications	2023-06-26	Paper
TUMME: Tsinghua university Minnesota master equation program Computer Physics Communications	2023-06-16	Paper
\texttt{Q2DTor}: a program to treat torsional anharmonicity through coupled pair torsions in flexible molecules Computer Physics Communications	2023-06-12	Paper
\textit{pilgrim}: A thermal rate constant calculator and a chemical kinetics simulator Computer Physics Communications	2023-05-24	Paper
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences	2017-01-13	Paper
MSTor: a program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity Computer Physics Communications	2014-12-17	Paper
Stabilization methods for quantum mechanical resonance states of four-body systems Computer Physics Communications	2003-01-19	Paper
POTLIB 2001: A potential energy surface library for chemical systems Computer Physics Communications	2002-09-02	Paper
Parallel Fourier path-integral Monte Carlo calculations of absolute free energies and chemical equilibria Computer Physics Communications	2002-05-01	Paper
scientific article; zbMATH DE number 1335847 (Why is no real title available?)	2000-01-27	Paper
An MIMD strategy for quantum mechanical reactive scattering calculations Computer Physics Communications	2000-01-01	Paper
ABCRATE: A program for the calculation of atom-diatom reaction rates Computer Physics Communications	1999-10-25	Paper
scientific article; zbMATH DE number 1023379 (Why is no real title available?)	1997-06-16	Paper
Time-dependent wavepacket algorithm for inelastic molecule-molecule scattering Computer Physics Communications	1996-07-17	Paper
scientific article; zbMATH DE number 833638 (Why is no real title available?)	1996-01-14	Paper
scientific article; zbMATH DE number 4203653 (Why is no real title available?)	1990-01-01	Paper
Strategies and performance norms for efficient utilization of vector pipeline computers as illustrated by the classical mechanical simulation of rotationally inelastic collisions Parallel Computing	1988-01-01	Paper

Research outcomes over time

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