Efficient handling of molecular flexibility in ab initio generation of crystal structures

Journal of Chemical Theory and Computation

Volumn 11, Issue 4, 2015, Pages 1957-1969

  Habgood, Matthew ^a   Sugden, Isaac J ^a   Kazantsev, Andrei V ^a   Adjiman, Claire S ^a   Pantelides, Constantinos C ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BMS-488043; GLUCOSE; PIPERAZINE DERIVATIVE;

ALGORITHM; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; QUANTUM THEORY; THERMODYNAMICS;

ALGORITHMS; GLUCOSE; MODELS, CHEMICAL; MOLECULAR CONFORMATION; PIPERAZINES; QUANTUM THEORY; THERMODYNAMICS;

EID: 84927947466     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct500621v     Document Type: Article

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