Determining the strengths of hydrogen bonds in solid-state ammonia and urea: Insight from periodic DFT calculations

Chemistry - A European Journal

Volumn 9, Issue 3, 2003, Pages 628-634

  Morrison, Carole A ^a   Siddick, Muhammad M ^a  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

Author keywords

Ammonia; Car Parrinello; Hydrogen bonds; Plane wave density functional calculations; Urea

Indexed keywords

CRYSTAL STRUCTURE; HYDROGEN BONDS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; UREA;

PLANE-WAVES;

AMMONIA;

AMMONIA; UREA;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; CRYSTAL STRUCTURE; DIMERIZATION; HYDROGEN BOND; MATHEMATICAL COMPUTING; MOLECULAR INTERACTION; QUANTUM MECHANICS; QUANTUM THEORY; SOLID STATE; STRENGTH; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

AMMONIA; CRYSTALLOGRAPHY, X-RAY; DIMERIZATION; HYDROGEN BONDING; MATHEMATICAL COMPUTING; MODELS, MOLECULAR; QUANTUM THEORY; THERMODYNAMICS; UREA;

EID: 0037415849     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200390067     Document Type: Article

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