An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

Volumn 72, Issue 4, 2016, Pages 477-487

  Pyzer Knapp, Edward O ^a   Thompson, Hugh P G ^a   Day, Graeme M ^b  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

Author keywords

crystal structure prediction; electrostatics; lattice energy; multipoles; polarization

Indexed keywords

ATOMS; CHEMICAL BONDS; CRYSTAL STRUCTURE; DISSOCIATION; ELECTROSTATICS; ENTHALPY; HYDROGEN BONDS; MOLECULAR CRYSTALS; MOLECULES; PARAMETERIZATION; POLARIZATION; SUBLIMATION; TEMPERATURE;

ATOMIC PARTIAL CHARGES; CRYSTAL STRUCTURE PREDICTION; INTERMOLECULAR INTERACTIONS; LATTICE ENERGIES; LOW TEMPERATURE CRYSTAL STRUCTURE; MOLECULAR ELECTRON DENSITY; MULTIPOLES; ORGANIC MOLECULAR CRYSTAL;

CRYSTAL ATOMIC STRUCTURE;

EID: 84982787932     PISSN: 20525192     EISSN: 20525206     Source Type: Journal    
DOI: 10.1107/S2052520616007708     Document Type: Article

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