Modelling spectroscopic properties of large molecular systems. the combined Density Functional Theory/Molecular Mechanics approach

Journal of Computational Methods in Sciences and Engineering

Volumn 7, Issue 2, 2007, Pages 135-158

  Aidas, Kestutis ^a   Mikkelsen, Kurt V ^a   Kongsted, Jacob ^b  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b LUND UNIVERSITY   (Sweden)

Author keywords

acetone; Density Functional Theory; Molecular Mechanics; NMR shielding constants; pyridine; solvent effects; UV spectroscopy

Indexed keywords

ACETONE; COST EFFECTIVENESS; ELECTRIC FIELDS; MECHANICS; MOLECULAR MECHANICS; NUCLEAR MAGNETIC RESONANCE; PYRIDINE; SOLVENTS; ULTRAVIOLET SPECTROSCOPY;

INFORMATION CONCERNING; INTERMOLECULAR INTERACTIONS; MOLECULAR PROPERTIES; MOLECULAR SYSTEMS; NMR SHIELDING; SOLVENT EFFECTS; SPECTROSCOPIC PROPERTY; THEORETICAL ASPECTS;

DENSITY FUNCTIONAL THEORY;

EID: 44349155515     PISSN: 14727978     EISSN: None     Source Type: Journal    
DOI: 10.3233/jcm-2007-7204     Document Type: Article

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