Force fields and point charges for crystal structure modeling

Industrial and Engineering Chemistry Research

Volumn 48, Issue 6, 2009, Pages 2899-2912

  Svärd, Michael ^a   Rasmuson, Åke C ^a,b  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b UNIVERSITY OF LIMERICK   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ENGINEERS; COMPASS FORCE FIELDS; CRITICAL ASSESSMENTS; CRYSTALLINE COMPOUNDS; DREIDING FORCE FIELDS; ELECTROSTATIC POTENTIALS; FORCE FIELD METHODS; FORCE FIELDS; GAS-PHASE MOLECULES; GEOMETRY OPTIMIZATIONS; HF/6-31G; IN PROCESS; INDUSTRIAL CHEMISTS; INTEGRAL CHARGES; LATTICE ENERGIES; LINEAR CORRELATIONS; MOLECULAR GEOMETRIES; MOLECULAR SIMULATIONS; ORDER OF MAGNITUDES; ORGANIC MOLECULES; POINT CHARGES; POTENTIAL ENERGY HYPER SURFACES; SPECIALTY CHEMICALS; STANDARD METHODS; STRUCTURE MODELING;

COMPUTER SOFTWARE; MOLECULAR MECHANICS; MOLECULAR STRUCTURE; MOLECULES; PRODUCT DEVELOPMENT; PROJECT MANAGEMENT; SUBMERSIBLE PUMPS;

CRYSTAL ATOMIC STRUCTURE;

EID: 65349108076     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie800502m     Document Type: Article

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