Ab Initio Molecular Dynamics Simulations of Aqueous Glycine Solutions: Solvation Structure and Vibrational Spectra

Jian Sun (), Harald Forbert, David Bosquet and Dominik Marx
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Jian Sun: Ruhr–Universität Bochum, Lehrstuhl für Theoretische Chemie
Harald Forbert: Ruhr–Universität Bochum, Lehrstuhl für Theoretische Chemie
David Bosquet: Ruhr–Universität Bochum, Lehrstuhl für Theoretische Chemie
Dominik Marx: Ruhr–Universität Bochum, Lehrstuhl für Theoretische Chemie

A chapter in High Performance Computing in Science and Engineering, Garching/Munich 2009, 2010, pp 699-708 from Springer

Abstract: Abstract Aqueous Glycine solutions are studied with ab initio molecular dynamics simulations to investigate the structural aspects of the solvation shell and the vibrational spectrascopy. The individual contributions to the total IR spectrum from the glycine and the water solvent are decomposed systematically using schemes in terms of maximally localized Wannier orbitals to define approximate molecular dipole moments in solution.

Keywords: Radial Distribution Function; Solvation Shell; Zwitterionic Form; Intramolecular Proton Transfer; Glycine Molecule (search for similar items in EconPapers)
Date: 2010
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-13872-0_58

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DOI: 10.1007/978-3-642-13872-0_58

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