Erratum: Prediction of tautomer ratios by embedded-cluster integral equation theory (Journal of Computer-Aided Molecular Design DOI 10.1007/s10822-010-9340-x);Prediction of tautomer ratios by embedded-cluster integral equation theory

Journal of Computer-Aided Molecular Design

Volumn 24, Issue 4, 2010, Pages 343-353

  Kast, Stefan M ^a,b   Heil, Jochen ^a,b   Güssregen, Stefan ^c   Schmidt, K Friedemann ^c  

^a TU DORTMUND UNIVERSITY   (Germany)

^b DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

^c SANOFI AVENTIS DEUTSCHLAND GMBH   (Germany)

Author keywords

3D RISM theory; Cluster embedding; Quantum chemistry; Solvation model; Tautomer ratio

Indexed keywords

ELECTRONIC STRUCTURE; FORECASTING; GROUP THEORY; INTEGRAL EQUATIONS; MEAN SQUARE ERROR; QUANTUM CHEMISTRY;

3D RISM THEORY; 3D-RISM; CLUSTER EMBEDDING; CLUSTER INTEGRALS; EMBEDDED CLUSTERS; EMBEDDINGS; INTEGRAL-EQUATION THEORY; REFERENCE INTERACTION SITE MODELS; SOLVATION MODELS; TAUTOMER RATIO;

FREE ENERGY;

ARTICLE; CONTROLLED STUDY; GEOMETRY; HYDROGEN BOND; MATHEMATICAL COMPUTING; MATHEMATICAL MODEL; MOLECULAR DYNAMICS; POLARIZATION; PREDICTION; PRIORITY JOURNAL; PROCESS OPTIMIZATION; QUANTUM CHEMISTRY; QUANTUM THEORY; SOLVATION; THERMODYNAMICS;

EID: 77953322733     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-010-9360-6     Document Type: Erratum

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