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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 103, 2005 - Issue 11-12: A Special Issue in Honour of Professor John P. Simons-Part I
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Original Articles

Torsional anharmonicity in the conformational thermodynamics of flexible molecules

Thomas F. Miller III *
&
David C. Clary
Pages 1573-1578 | Received 29 Dec 2004, Accepted 16 Jan 2005, Published online: 21 Feb 2007

Citations (18)

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Dimitrios Toroz & Tanja van Mourik. (2006) The structure of the gas-phase tyrosine–glycine dipeptide. Molecular Physics 104:4, pages 559-570.
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Articles from other publishers (17)

Mrinal Arandhara & Sai G. Ramesh. (2024) Nuclear quantum effects in gas-phase 2-fluoroethanol. Physical Chemistry Chemical Physics 26:8, pages 6885-6902.
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Mark A. Blitz, Michael J. PillingStruan H. RobertsonPaul W. Seakins & Thomas H. Speak. (2021) Global Master Equation Analysis of Rate Data for the Reaction C 2 H 4 + H ⇄ C 2 H 5 : Δ f H 0 ⊖ C 2 H 5 . The Journal of Physical Chemistry A 125:43, pages 9548-9565.
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Prasenjit Seal, Jingjing Zheng & Donald G. Truhlar. (2015) Entropic Effects on the Free Energies of Clusters in Silane Plasmas. The Journal of Physical Chemistry C 119:18, pages 10085-10101.
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Rubén Meana-Pañeda & Antonio Fernández-Ramos. (2014) Accounting for conformational flexibility and torsional anharmonicity in the H + CH 3 CH 2 OH hydrogen abstraction reactions: A multi-path variational transition state theory study . The Journal of Chemical Physics 140:17, pages 174303.
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Prasenjit Seal & Donald G. Truhlar. (2014) Large Entropic Effects on the Thermochemistry of Silicon Nanodusty Plasma Constituents. Journal of the American Chemical Society 136:7, pages 2786-2799.
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Pin-Kuang Lai & Shiang-Tai Lin. (2014) Rapid determination of entropy for flexible molecules in condensed phase from the two-phase thermodynamic model. RSC Advances 4:19, pages 9522.
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Antonio Fernández-Ramos. (2013) Accurate treatment of two-dimensional non-separable hindered internal rotors. The Journal of Chemical Physics 138:13.
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Prasenjit Seal, Ewa Papajak, Tao Yu & Donald G. Truhlar. (2012) Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal. The Journal of Chemical Physics 136:3.
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E. Akalin & S. Akyuz. (2011) Experimental and theoretical vibrational spectroscopic investigation of Zn(II) halide complexes of 3-aminopyridine and 3-chloropyridine. Journal of Molecular Structure 993:1-3, pages 390-396.
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Jingjing Zheng, Tao Yu, Ewa Papajak, I. M. Alecu, Steven L. Mielke & Donald G. Truhlar. (2011) Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation. Physical Chemistry Chemical Physics 13:23, pages 10885.
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David M. Benoit. (2008) Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers. The Journal of Chemical Physics 129:23.
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Yvette K. Sturdy & David C. Clary. (2007) Torsional anharmonicity in transition state theory calculations. Physical Chemistry Chemical Physics 9:19, pages 2397.
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Yvette K. Sturdy & David C. Clary. (2007) Torsional anharmonicity in the conformational analysis of tryptamine. Physical Chemistry Chemical Physics 9:17, pages 2065.
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Yvette K. Sturdy, Chris-Kriton Skylaris & David C. Clary. (2005) Torsional Anharmonicity in the Conformational Analysis of β- d -Galactose . The Journal of Physical Chemistry B 110:8, pages 3485-3492.
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Thomas F. MillerDavid C. Clary. (2005) Quantum Simulation of a Hydrated Noradrenaline Analog with the Torsional Path Integral Method. The Journal of Physical Chemistry A 110:2, pages 731-740.
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M. Tafipolsky & R. Schmid. (2005) Calculation of rotational partition functions by an efficient Monte Carlo importance sampling technique. Journal of Computational Chemistry 26:15, pages 1579-1591.
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Tanja van Mourik. (2005) On the relative stability of two noradrenaline conformers. Chemical Physics Letters 414:4-6, pages 364-368.
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