Molecular modeling of phenothiazine derivatives: Self-assembling properties

Journal of Physical Chemistry A

Volumn 114, Issue 47, 2010, Pages 12479-12489

  Bende, Attila ^a   Grosu, Ion ^b   Turcu, Ioan ^a  

^a NATIONAL INSTITUTE FOR RESEARCH AND DEVELOPMENT OF ISOTOPIC AND MOLECULAR TECHNOLOGIES   (Romania)

^b BABE BOLYAI UNIVERSITY   (Romania)

Author keywords

[No Author keywords available]

Indexed keywords

ALKANE CHAINS; BASIS SETS; COMPLEX MOLECULAR SYSTEMS; CONFORMATIONAL STABILITIES; COUPLED CLUSTERS; DENSITY FUNCTIONAL TIGHT BINDING METHOD; DENSITY FUNCTIONALS; DIMER STRUCTURE; ELECTRON CORRELATION EFFECT; EXCHANGE-CORRELATION FUNCTIONALS; INTERMOLECULAR INTERACTIONS; LOCAL APPROXIMATION; LOCAL PERTURBATION; MOLECULAR FORCE FIELD; MOLECULAR SYSTEMS; NONCOVALENT; OPTIMAL CONFIGURATIONS; PHENOTHIAZINE DERIVATIVES; POTENTIAL ENERGY CURVES; SECOND ORDERS; SELF-ASSEMBLING PROPERTIES; SEMI-EMPIRICAL; THEORETICAL INVESTIGATIONS; THIOL GROUPS;

CONFORMATIONS; DENSITY FUNCTIONAL THEORY; DISPERSIONS; INSECTICIDES; OLIGOMERS; PARAFFINS; POTENTIAL ENERGY; PROPANE; QUANTUM CHEMISTRY; REACTION KINETICS;

PERTURBATION TECHNIQUES;

ALKANE; DECANE; DNA; NITROGEN; PHENOTHIAZINE DERIVATIVE; PROPANE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; DIMERIZATION; ELECTRON; METHODOLOGY; QUANTUM THEORY;

ALKANES; CHEMISTRY; COMPUTER SIMULATION; DIMERIZATION; DNA; ELECTRONS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NITROGEN; PHENOTHIAZINES; PROPANE; QUANTUM THEORY;

EID: 78649600630     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp105012g     Document Type: Article

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