Fast semiempirical calculations for nuclear magnetic resonance chemical shifts: A divide-and-conquer approach

Journal of Chemical Physics

Volumn 120, Issue 24, 2004, Pages 11392-11400

  Wang, Bing ^a   Brothers, Edward N ^a   Van Der Vaart, Arjan ^a,b   Merz Jr , Kenneth M ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b HARVARD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC ORBITALS; CHEMICAL SHIFTS; FOCK MATRIX; PROTEIN STRUCTURES;

ERROR ANALYSIS; GAGES; HAMILTONIANS; MACROMOLECULES; MATRIX ALGEBRA; OPTIMIZATION; PARAMETER ESTIMATION; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; PROTEINS;

NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

EID: 3142696397     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1752877     Document Type: Article

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