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

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About: MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity Goto Sponge NotDistinct Permalink

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description	artículu científicu (ast) wetenschappelijk artikel (nl) article scientifique publié en 2012 (fr) наукова стаття, опублікована в серпні 2012 (uk) im August 2012 veröffentlichter wissenschaftlicher Artikel (de)
publication date	wds:Q57401986-2F7556A0-237A-4E1C-8EA9-850AC7E2A1DF
publication date	2012-08-01 00:00:00Z (xsd:dateTime)
author name string	wds:Q57401986-EC1763F2-3179-471D-AA74-8D50BE484198
author name string	Kenneth L. Clarkson
rdfs:label	MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity (en) MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity (nl)
skos:prefLabel	MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity (en) MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity (nl)
name	MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity (en) MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity (nl)
author	wds:Q57401986-17BB8B5C-2E06-4C62-9EB1-BC25EEE56043 wds:Q57401986-B3AAEB37-1470-4A7B-9F56-91B7F7D98FD3 wds:Q57401986-D4F0838F-2DCA-4F5E-B06A-6A08381F185B
author	Donald Truhlar Jingjing Zheng Steven L Mielke
title	wds:Q57401986-76278218-F758-4119-8351-6EF9F6E5D30A
title	MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity (en)
page(s)	wds:Q57401986-B9CCAD24-1A16-4239-ADD0-F6A591ECA5AA
page(s)	1803-1812
instance of	wds:Q57401986-D043D2C4-211D-4FDD-AB31-606B18E9BA16
instance of	scholarly article
DBLP publication ID	wds:Q57401986-F2FEDD92-D467-40C3-A213-887364170DEC
DBLP publication ID	https://dblp.org/rec/journals/cphysics/ZhengMCT12
DBLP publication ID	journals/cphysics/ZhengMCT12
published in	wds:Q57401986-4570AF29-BAF7-4A5E-9403-6B82845377BA
published in	Computer Physics Communications
issue	wds:Q57401986-5642CD7B-1D67-44A1-AE78-B02100FEB796
volume	wds:Q57401986-D7250CB4-BC9A-4ADF-8EBD-428F096010DA
issue	8
volume	183
DOI	wds:Q57401986-8A9BB46D-38FB-4F88-B8C8-E93D4B151B74
DOI	http://dx.doi.org/10.1016/J.CPC.2012.03.007
DOI	10.1016/J.CPC.2012.03.007
maintained by WikiProject	wds:Q57401986-B8AC3357-F48A-43DC-919A-8D2EF33BF1A6
maintained by WikiProject	WikiProject Mathematics
zbMATH Open document ID	wds:Q57401986-1A66854D-D00D-4951-95C6-AEDEC18A7C42
zbMATH Open document ID	1305.82008
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q57401986
is cites work of	Multi-path variational transition state theory for chiral molecules: the site-dependent kinetics for abstraction of hydrogen from 2-butanol by hydroperoxyl radical, analysis of hydrogen bonding in the transition state, and dramatic temperature depen Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactions Variational transition state theory: theoretical framework and recent developments. Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2reactions Accurate treatment of two-dimensional non-separable hindered internal rotors. Gaseous titanium molybdates and tungstates: thermodynamic properties and structures. A product branching ratio controlled by vibrational adiabaticity and variational effects: Kinetics of the H + trans-N2H2 reactions Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity Effects of the surroundings and conformerisation of n-dodecane molecules on evaporation/condensation processes. Specificity Switching Pathways in Thermal and Mass Evaporation of Multicomponent Hydrocarbon Droplets: A Mesoscopic Observation Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal
is cites work of	wds:Q49814547-89F85020-35BB-4818-801E-9F468D648B7B wds:Q57401993-E70790BB-D272-41A5-B11D-02A6C4C68F88 wds:Q57401972-AE4DC921-69C9-4D9B-A36F-4EE82282BD07 wds:Q46818732-C46993EA-E81B-4E47-B253-29AFC25E329A wds:Q50972098-9E8B9BAE-EFC6-4D04-9BC6-6FC5273756BB wds:Q55055502-9E778090-E466-4EDB-9DB4-24B47A398CEF wds:Q40973913-EBDCED28-2389-4507-8B33-5A4F3FC3931B wds:Q51232571-19276BA5-9C20-4395-A858-3DD951DCCC54 wds:Q46259835-4544FB9A-3ADC-4BAF-B718-2DE9AD7D5EFF wds:Q57402002-59BA8C43-65BF-47A1-9EB7-429710A275BC wds:Q57868536-4E3D968A-0F7E-41FD-87D1-484C4F533923

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