On the potential application of DFT methods in predicting the interaction-induced electric properties of molecular complexes. Molecular H-bonded chains as a case of study

Journal of Molecular Modeling

Volumn 18, Issue 7, 2012, Pages 3073-3086

  Zawada, Agnieszka ^a   Kaczmarek Kêdziera, Anna ^b   Bartkowiak, Wojciech ^a  

^a WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

^b NICOLAUS COPERNICUS UNIVERSITY   (Poland)

Author keywords

(Hyper) polarizability; Density functional theory; Hydrogen bond; Interaction induced electric property; Many body effects

Indexed keywords

HYDROGEN;

ANALYTICAL ERROR; ARTICLE; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; DIPOLE; ELECTRIC ACTIVITY; HYDROGEN BOND; MATHEMATICAL ANALYSIS; MOLECULAR INTERACTION; POLARIZATION; PREDICTIVE VALUE; PRIORITY JOURNAL;

ALGORITHMS; HYDROGEN BONDING; MODELS, CHEMICAL; MODELS, MOLECULAR; STATIC ELECTRICITY;

EID: 84864718619     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1312-0     Document Type: Article

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