Applications of the ETS-NOCV method in descriptions of chemical reactions

Journal of Molecular Modeling

Volumn 17, Issue 9, 2011, Pages 2337-2352

  Mitoraj, Mariusz Paweł ^a   Parafiniuk, Monika ^a   Srebro, Monika ^a   Handzlik, Michał ^a   Buczek, Agnieszka ^a   Michalak, Artur ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

Chemical bonding; Chemical reaction; Deformation density; ETS NOCV scheme; Reference state

Indexed keywords

1,3 BUTADIENE; ALKYL GROUP; ETHYLENE; HYDROGEN CYANIDE; HYDROGEN ISOCYANIDE; METAL; PHENYL GROUP; TITANOCENE; UNCLASSIFIED DRUG;

ALLOSTERISM; ANALYTIC METHOD; CATALYSIS; CATALYST; CHEMICAL ANALYSIS; CHEMICAL BOND; CHEMICAL REACTION KINETICS; CONFERENCE PAPER; CYCLOADDITION; DECOMPOSITION; DIELS ALDER REACTION; ENTROPY; EXTENDED TRANSITION STATE NATURAL ORBITALS FOR CHEMICAL VALENCE; HYDROGEN BOND; ISOMERIZATION; MOLECULAR INTERACTION; PRIORITY JOURNAL; STATIC ELECTRICITY; SURFACE CHARGE;

ALGORITHMS; BORANES; BUTADIENES; CATALYSIS; COMPUTER SIMULATION; CYANATES; ELECTRONS; ETHYLENES; HYDROGEN CYANIDE; ISOMERISM; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY; STATIC ELECTRICITY; SURFACE PROPERTIES; THERMODYNAMICS;

ALNUS;

EID: 80255122743     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1023-6     Document Type: Conference Paper

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