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Physical Chemistry Chemical Physics : PCCP|May 15, 2009
Analysis of isotope effects in NMR one-bond indirect nuclear spin-spin coupling constants in terms of localized molecular orbitalsPatricio F Provasi, Stephan P A Sauer
The Journal of Chemical Physics|August 17, 2010
Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and ClPatricio F Provasi, Stephan P A Sauer
Magnetic Resonance in Chemistry : MRC|October 1, 2014
Investigation of the resonance-assisted hydrogen bond in model β-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H···O hydrogen bondM Natalia C Zarycz, Patricio F Provasi
Journal of Chemical Theory and Computation|December 4, 2015
On the Angular Dependence of the Vicinal Fluorine-Fluorine Coupling Constant in 1,2-Difluoroethane:  Deviation from a Karplus-like ShapePatricio F Provasi, Stephan P A Sauer
Magnetic Resonance in Chemistry : MRC|September 16, 2024
AIM/NBO Analysis of the Geminal Coupling Constants in the Stabilization of A-Type Dimeric Proanthocyanidin: Angular DependenceRosana M Lobayan, Patricio F Provasi, Alicia B Pomilio
Magnetic Resonance in Chemistry : MRC|February 15, 2008
A computational study of 2J(HH)(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periodsIbon Alkorta, Patricio F Provasi, Gustavo A Aucar, et al.
The Journal of Physical Chemistry. A|May 25, 2011
Theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of XOOX' (X, X' = H, CH3) with lithium cationIbon Alkorta, José Elguero, Patricio F Provasi, et al.
Magnetic Resonance in Chemistry : MRC|September 16, 2008
Resolving an apparent discrepancy between theory and experiment: spin-spin coupling constants for FCCFJanet E Del Bene, Patricio F Provasi, Ibon Alkorta, et al.
The Journal of Chemical Physics|January 3, 2016
On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constantsM Natalia C Zarycz, Patricio F Provasi, Stephan P A Sauer
The Journal of Physical Chemistry. A|January 9, 2025
Analysis of the NMR Parameters Shielding and Spin-Spin Coupling Constants of Glycine ConformersDanillo Valverde, Herbert C Georg, Gabriel I Pagola, et al.
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