Vibrational spectra of anhydrous and monohydrated caffeine and theophylline molecules and crystals

Journal of Physical Chemistry A

Volumn 112, Issue 41, 2008, Pages 10210-10219

  Balbuena, Perla B ^a   Blocker, Wendy ^a   Dudek, Rachel M ^a   Cabrales Navarro, Fredy A ^a   Hirunsit, Pussana ^a  

^a Texas AandM University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL MOLECULAR DYNAMICS; COLLECTIVE EFFECTS; CONDENSED PHASES; CRYSTAL STACKS; FLEXIBLE WATER MODELS; HYDROGEN BONDING INTERACTIONS; LIBRATIONAL MODES; LIQUID WATERS; MOLECULE INTERACTIONS; NEW MODES; PENTAMER; PRESENCE OF WATERS; SIMILAR ANALYSES; SMALL CLUSTERS; STRETCHING REGIONS; TERAHERTZ REGIONS; TERAHERTZ TECHNOLOGIES; TETRAMER; WATER CLUSTERS; WATER MONOMERS;

CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; CRYSTALS; DENSITY FUNCTIONAL THEORY; DYNAMICS; FLOW INTERACTIONS; HYDROGEN; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR SPECTROSCOPY; MOLECULES; MONOMERS; NITROGEN COMPOUNDS; POLYMORPHISM; POWDERS; QUANTUM CHEMISTRY; VIBRATIONAL SPECTRA; VIBRATIONS (MECHANICAL);

WATER ANALYSIS;

CAFFEINE; THEOPHYLLINE; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BOND; INFRARED SPECTROPHOTOMETRY; METHODOLOGY; VIBRATION;

CAFFEINE; COMPUTER SIMULATION; HYDROGEN BONDING; MODELS, CHEMICAL; SPECTROPHOTOMETRY, INFRARED; THEOPHYLLINE; VIBRATION; WATER;

EID: 55149110273     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp805499m     Document Type: Article

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