Theoretical Modeling of Vibrational Spectra in the Liquid Phase
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 state. As a novel contribution to the field, the author presents an alternative route toward infrared and Raman intensities…
Mehr
CHF 118.00
Preise inkl. MwSt. und Versandkosten (Portofrei ab CHF 40.00)
Versandkostenfrei
Produktdetails
- ISBN: 978-3-319-49628-3
- EAN: 9783319496283
- Produktnummer: 22070880
- Verlag: Springer
- Sprache: Englisch
- Erscheinungsjahr: 2016
- Plattform: PDF
- Masse: 8'778 KB
Über den Autor
Martin Thomas studied chemistry at the University of Jena, where he graduated with a diploma thesis about the theoretical calculation of surface-enhanced Raman scattering in summer 2012. For his PhD, he joined the research group of Prof. Dr. Barbara Kirchner at the University of Leipzig. In the beginning of 2013, he followed the group to the Mulliken Center for Theoretical Chemistry at the University of Bonn, where he defended his PhD thesis in spring 2016. His research was focused on the simulation of vibrational spectra by ab initio molecular dynamics techniques, providing detailed insight into the infrared, Raman, and vibrational circular dichroism spectra of liquid systems.
95 weitere Werke von Martin Thomas:
Characterization of Porous Solids and Powders: Surface Area, Pore Size and Density
Ebook (PDF Format)
CHF 153.50
Communication in international projects - illustrated by comparing Germany & Japan
Ebook (PDF Format)
CHF 13.00
Das 4CID Modell: ein Anwendungsbeispiel für einen Bildungswissenschaftler im Bereich der Eltern-/Familienbildung
Ebook (EPUB Format)
CHF 10.00
Bewertungen
Anmelden