Ab initio crystal structure prediction - I. Rigid molecules

Journal of Computational Chemistry

Volumn 26, Issue 3, 2005, Pages 304-324

  Karamertzanis, Panagiotis G ^a   Pantelides, Constantinos C ^a  

^a Centre for Process Systems Engineering   (United Kingdom)

Author keywords

Crystal structure prediction; Lattice energy minimization; Polymorphism

Indexed keywords

ALGORITHMS; COMPUTATIONAL COMPLEXITY; COMPUTER SIMULATION; CRYSTALLIZATION; DEGREES OF FREEDOM (MECHANICS); ELECTROSTATICS; ENTHALPY; OPTIMIZATION; PARALLEL PROCESSING SYSTEMS;

CRYSTAL STRUCTURE PREDICTION; ELECTROSTATIC INTERACTIONS; LATTICE ENERGY MINIMIZATION; POLYMORPHISM;

CRYSTAL STRUCTURE;

EID: 13444301354     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20165     Document Type: Article

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