MSTor: a program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity

DOI10.1016/j.cpc.2012.03.007zbMath1305.82008DBLPjournals/cphysics/ZhengMCT12OpenAlexW2089403525WikidataQ57401986 ScholiaQ57401986MaRDI QIDQ483775

Jingjing Zheng, Steven L. Mielke, Kenneth L. Clarkson, Donald G. Truhlar

Publication date: 17 December 2014

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2012.03.007

zbMATH Keywords

thermodynamics statistical physics chemical kinetics molecular vibrations

Mathematics Subject Classification ID

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Related Items (3)

\textit{pilgrim}: A thermal rate constant calculator and a chemical kinetics simulator ⋮ \texttt{Q2DTor}: a program to treat torsional anharmonicity through coupled pair torsions in flexible molecules ⋮ TUMME: Tsinghua university Minnesota master equation program

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