Solvent effect on the NMR chemical shieldings in water calculated by a combination of molecular dynamics and density functional theory

Chemistry - A European Journal

Volumn 2, Issue 4, 1996, Pages 452-457

  Malkin, Vladimir G ^a   Malkina, Olga L ^b   Steinebrunner, Gerold ^c   Huber, Hanspeter ^c  

^a INSTITUTE OF CHEMISTRY   (Slovakia)

^b Physics and Informatics   (Slovakia)

^c UNIVERSITY OF BASEL   (Switzerland)

Author keywords

Density functional theory; Liquid water; Molecular dynamics simulations; NMR chemical shifts; Solvent effects

Indexed keywords

DENSITY FUNCTIONAL PERTURBATION THEORY; GAUGE-INCLUDING ATOMIC ORBITALS; LIQUID WATER; MOLECULAR DYNAMICS SIMULATIONS; NMR CHEMICAL SHIFTS; QUANTUM CHEMICAL CALCULATIONS; QUANTUM-CHEMICAL METHODS; SOLVENT EFFECTS;

CALCULATIONS; CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; GAGES; MOLECULAR DYNAMICS; MOLECULES; PROTONS; QUANTUM CHEMISTRY; QUANTUM THEORY; SHIELDING; SOLVENTS;

LIQUIDS;

EID: 84891310599     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.19960020415     Document Type: Article

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