The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin-spin coupling constant polarizability/reaction field approach to solvation

Journal of Computational Chemistry

Volumn 32, Issue 15, 2011, Pages 3168-3174

  Kjær, Hanna ^a   Sauer, Stephan P A ^a   Kongsted, Jacob ^b  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

Author keywords

DFT; NMR; NMR coupling constant dipole polarizability; NMR coupling constant quadrupole polarizabrility; QM MM; Solvation

Indexed keywords

ELECTRIC FIELDS; MOLECULAR DYNAMICS; MOLECULES; NUCLEAR MAGNETIC RESONANCE; POLARIZATION; SOLVATION;

AB INITIO CALCULATIONS; BASIS SETS; BENCHMARK STUDY; COUPLING CONSTANTS; DFT; DYNAMICAL EFFECTS; ELECTRIC FIELD GRADIENTS; HYPERPOLARIZABILITIES; MOLECULAR DYNAMICS SIMULATIONS; MULTIPOLES; N-METHYLACETAMIDE; NMR COUPLING CONSTANT DIPOLE POLARIZABILITY; NMR COUPLING CONSTANT QUADRUPOLE POLARIZABRILITY; ONE-ELECTRON BASIS; POLARIZABILITIES; QM/MM; QM/MM CALCULATIONS; QUADRUPOLE POLARIZABILITIES; SINGLE MOLECULE; SOLVATED MOLECULES; SOLVATION EFFECT; SPIN-SPIN COUPLING CONSTANTS;

CALCULATIONS;

EID: 84961978265     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21897     Document Type: Article

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