Glycine in aqueous solution: Solvation shells, interfacial water, and vibrational spectroscopy from ab initio molecular dynamics

Journal of Chemical Physics

Volumn 133, Issue 11, 2010, Pages

  Sun, Jian ^a   Bousquet, David ^a,b   Forbert, Harald ^a   Marx, Dominik ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

^b ECOLE NORMALE SUPÉRIEURE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; AQUEOUS GLYCINE; AQUEOUS SOLUTIONS; ELECTRONIC POLARIZATION EFFECT; GASPHASE; GLYCINE MOLECULE; INFRARED SPECTRUM; INTERFACIAL WATER; IR SPECTRUM; MOLECULAR DIPOLE MOMENT; MOMENT DISTRIBUTION; SOLVATION SHELL; SOLVENT MOLECULES; STRUCTURAL ASPECTS; WANNIER ORBITALS;

ELECTRIC DIPOLE MOMENTS; MOLECULAR DYNAMICS; MOLECULES; SOLUTIONS; SOLVATION; SPECTROSCOPY;

DISTRIBUTION FUNCTIONS;

GLYCINE; HYDROCHLORIC ACID; WATER;

ARTICLE; CHEMISTRY; CONFORMATION; MOLECULAR DYNAMICS; QUANTUM THEORY; SOLUTION AND SOLUBILITY; SPECTROSCOPY; VIBRATION;

GLYCINE; HYDROCHLORIC ACID; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SOLUTIONS; SPECTRUM ANALYSIS; VIBRATION; WATER;

EID: 77956958796     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3481576     Document Type: Article

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