First principles determination of structural, electronic and lattice dynamical properties of a model dipeptide molecular crystal

Molecular Physics

Volumn 107, Issue 20, 2009, Pages 2201-2212

  Tulip, P R ^a   Bates, S P ^a  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

Author keywords

Ab initio; Density functional theory; Lattice dynamics; Molecular crystals

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; BAND GAPS; BANDGAP MATERIALS; DIPEPTIDE; DYNAMICAL BEHAVIOURS; EXPERIMENTAL VALUES; FIRST PRINCIPLES DETERMINATION; HIGH FREQUENCY HF; HYDROGEN BOND STRENGTH; INTERMOLECULAR HYDROGEN BONDS; INTERMOLECULAR INTERACTIONS; INTRAMOLECULAR BONDS; INTRAMOLECULAR MOTION; IR ABSORPTION SPECTRA; L-ALANINE; LATTICE DYNAMICAL PROPERTIES; LATTICE DYNAMICS; OXYGEN ATOM; RECIPROCAL SPACE; SOLID-STATE CRYSTALS; UNIT CELLS;

ABSORPTION SPECTROSCOPY; AMIDES; AMINES; BINDING SITES; BOND STRENGTH (CHEMICAL); CARBOXYLATION; CELL MEMBRANES; CRYSTAL ATOMIC STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ENERGY GAP; FUNCTIONAL GROUPS; HYDROGEN; LATTICE CONSTANTS; LATTICE VIBRATIONS; MOLECULAR CRYSTALS; OXYGEN; SOLIDS;

HYDROGEN BONDS;

EID: 70349929362     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970903224955     Document Type: Article

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