Predicting shielding constants in solution using gauge invariant atomic orbital theory and the effective fragment potential method

Journal of Chemical Physics

Volumn 120, Issue 3, 2004, Pages 1197-1202

  Freitag, Mark A ^a   Hillman, Brandon ^a   Agrawal, Anubhav ^a   Gordon, Mark S ^b  

^a CREIGHTON UNIVERSITY   (United States)

^b IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; ATOMS; CALCULATIONS; CHLORINE COMPOUNDS; DIAMAGNETISM; ELECTRON ENERGY LEVELS; HAMILTONIANS; MATRIX ALGEBRA; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; SOLUTIONS; WATER;

AB INITIO DENSITY MATRIX; FIRST ORDER DENSITY MATRIX; HARTREE FOCK CALCULATIONS; INVARIANT ATOMIC ORBITAL THEORY; ISOTROPIC SHIELDING CONSTANTS; NUCLEI; SOLUTES;

MOLECULAR DYNAMICS;

EID: 1142267530     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1626629     Document Type: Article

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