CrystalOptimizer: An Efficient Algorithm for Lattice Energy Minimization of Organic Crystals Using Isolated-Molecule Quantum Mechanical Calculations

Process Systems Engineering

Volumn 6, Issue , 2011, Pages 1-42

  Kazantsev, A V ^a   Karamertzanis, P G ^a   Pantelides, C C ^a   Adjiman, C S ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

Crystallization; CrystalOptimizer; DMAflex algorithm; Intramolecular energy; Polymorphism; Quantum mechanical (QM) calculations; Repulsion dispersion interactions

Indexed keywords

EID: 84875801636     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9783527631315.ch1     Document Type: Chapter

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