Theoretical Modeling of Vibrational Spectra in the Liquid Phase

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This thesis provides a comprehensive description of methods used to compute the vibrational spectra of liquid systems by molecular dynamics simulations. The author systematically introduces theoretical basics and discusses the implications of approximating the atomic nuclei as classical particles. The strengths of the methodology are demonstrated through several different examples. Of particular interest are ionic liquids, since their properties are governed by strong and diverse intermolecular interactions in the liquid ...

Theoretical Modeling of Vibrational Spectra in the Liquid Phase 2017, Springer

ISBN-13: 9783319496276

2017 edition

Hardcover

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