Design and implementation of a next-generation software interface for on-the-fly quantum and force field calculations in automated reaction mechanism generation

Computers and Chemical Engineering

Volumn 52, Issue , 2013, Pages 35-45

  Magoon, Gregory R ^a,b   Green, William H ^a  

^a Massachusetts Institute of Technology Cambridge   (United States)

^b AERODYNE RESEARCH INC   (United States)

Author keywords

Automated reaction mechanism generation; Cheminformatics; Molecular structure; Parameter estimation; Quantum chemistry; Thermodynamic properties

Indexed keywords

CHEMICAL STRUCTURE REPRESENTATION; CHEMINFORMATICS; FORCE FIELD CALCULATIONS; FORCE FIELDS; FUSED RING; KINETIC MODELS; MOLECULAR GEOMETRIES; ON-THE-FLY; OPEN SOURCE TOOLS; OPEN-SOURCE; REACTION MECHANISM; RING CORRECTIONS; SOFTWARE INTERFACES; SYNTHETIC JETS; THERMODYNAMIC PARAMETER; THREE DIMENSIONAL GEOMETRY;

MOLECULAR STRUCTURE; QUANTUM CHEMISTRY; THERMODYNAMIC PROPERTIES; THREE DIMENSIONAL;

PARAMETER ESTIMATION;

EID: 84873814137     PISSN: 00981354     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.compchemeng.2012.11.009     Document Type: Article

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