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

In: High Performance Computing in Science and Engineering, Garching/Munich 2009

Author

Listed:
  • 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)

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.

Suggested Citation

  • Jian Sun & Harald Forbert & David Bosquet & Dominik Marx, 2010. "Ab Initio Molecular Dynamics Simulations of Aqueous Glycine Solutions: Solvation Structure and Vibrational Spectra," Springer Books, in: Siegfried Wagner & Matthias Steinmetz & Arndt Bode & Markus Michael Müller (ed.), High Performance Computing in Science and Engineering, Garching/Munich 2009, pages 699-708, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-13872-0_58
    DOI: 10.1007/978-3-642-13872-0_58
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