Journal ArticleDOI
Vibrational analysis of the n-paraffins—II
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This article is published in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.The article was published on 1963-01-01. It has received 1034 citations till now.read more
Citations
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COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
TL;DR: In this paper, a general all-atom force field for atomistic simulation of common organic molecules, inorganic small molecules, and polymers was developed using state-of-the-art ab initio and empirical parametrization techniques.
Book ChapterDOI
Vibrational spectroscopy and conformation of peptides, polypeptides, and proteins.
Samuel Krimm,Jagdeesh Bandekar +1 more
TL;DR: The aim of this chapter is to present recent developments in the vibrational spectroscopy of peptides, polypeptides, and proteins.
Journal ArticleDOI
Topology of covalent non-crystalline solids I: Short-range order in chalcogenide alloys
TL;DR: In this article, an atomic model is introduced which for predominantly covalent forces constitutes the first microscopic realization of Kauzmann's description of the glass transition as an entropy (not enthalpy or volume) crisis.
Journal ArticleDOI
Derivation of class II force fields. I: methodology and quantum force field for the alkyl functional group and alkane molecules
Jon R. Maple,Ming-Jing Hwang,Thomas P. Stockfisch,Uri Dinur,Marvin Waldman,Carl S. Ewig,Arnold T. Hagler +6 more
TL;DR: It is shown that the techniques introduced here for exploring the quantum energy surface can be used to determine the extent of transferability and range of validity of the force field.
Journal ArticleDOI
Vibrational Study of the Chain Conformation of the Liquid n‐Paraffins and Molten Polyethylene
TL;DR: In this article, a vibrational and attendant conformational analysis of the liquid n-paraffins and molten polyethylene is presented, and a valence force field is derived which is applicable to both planar and nonplanar chains.
References
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Journal ArticleDOI
Infrared and Raman spectra of polyatomic molecules
TL;DR: In this article, the authors present a series on molecular spectra and molecular structure, and a large number of tables have also been included in which theoretical results are summarized, or observed data collected, for the benefit of those carrying out research work in the field of infrared and Raman spectra or related fields.
Journal ArticleDOI
Vibrational analysis of the n-paraffins—I: Assignments of infrared bands in the spectra of C3H8 through n-C19H40
TL;DR: In this paper, the infrared spectra of fully extended n-paraffin molecules from C 3 H 8 through n-C 19 H 40 were reported together with complete vibrational assignments based on frequency-phase curves and normal co-ordinate calculations.
Journal ArticleDOI
A Method of Obtaining the Expanded Secular Equation for the Vibration Frequencies of a Molecule
TL;DR: In this paper, a method for obtaining the secular equation for the vibration frequencies of a molecule directly in expanded form, i.e. as an algebraic rather than a determinantal equation, is described.
Journal ArticleDOI
Vibrational spectra of crystalline n-paraffins: II. Intermolecular effects
TL;DR: In this article, the infrared spectra of crystalline n-paraffins were analyzed and several intermolecular force constants have been evaluated, relating these force constants to specific methylene interactions, methylenes in adjacent planes were found to interact more strongly than those in the same plane.
Journal ArticleDOI
The Normal Vibrations of Polyatomic Molecules as Treated by Urey‐Bradley Field
TL;DR: In this article, a method of setting up the vibrational secular equation for polyatomic molecules of ''Urey-Bradley field'' type is described, and 102 fundamental frequencies calculated using 28 distinct force constants are in satisfactory agreement with the observed, with a mean deviation of 1.4 percent.