Parallel variable selection of molecular dynamics clusters as a tool for calculation of spectroscopic properties

Journal of Computational Chemistry

Volumn 34, Issue 5, 2013, Pages 366-371

  Kessler, Jiří ^a,b   Dračínský, Martin ^a   Bouř, Petr ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^b CHARLES UNIVERSITY   (Czech Republic)

Author keywords

clusters; density functional theory; molecular dynamics; nuclear magnetic resonance; solvent modeling; spectroscopy

Indexed keywords

ATOMIC DENSITY; CLUSTER GEOMETRIES; CLUSTERS; COMPUTATIONAL TIME; MULTISCALES; NUCLEAR MAGNETIC RESONANCE CHEMICAL SHIFTS; NUMBER OF CLUSTERS; QUANTUM CHEMICAL; RAMAN OPTICAL ACTIVITY; SECONDARY VARIABLES; SOLVATED MOLECULES; SOLVATION EFFECT; SOLVENT MOLECULES; SPECTRAL PROPERTIES; SPECTROSCOPIC PROPERTY; VARIABLE SELECTION;

DENSITY FUNCTIONAL THEORY; MOLECULES; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM CHEMISTRY; SOLVATION; SPECTROSCOPY;

MOLECULAR DYNAMICS;

ALCOHOL DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY;

ALCOHOLS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SPECTRUM ANALYSIS, RAMAN;

EID: 84872870740     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23143     Document Type: Article

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