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Temperature dependence of the effective interdimer exchange interaction in a weakly coupled antiferromagnetic dimer copper compound
(American Physical Society, 2017-08)
We report a variation with temperature T of the effective interdimeric interaction J´eff in the antiferromagnetic (AFM) copper dimeric organic compound Cu2[TzTs]4 (N-thiazol-2-yl-toluenesulfonamidate CuII). This T dependence ...
The electronic origin of unusually large nJFN coupling constants in some Fluoroximes
(Wiley, 2013-04-04)
SOPPA(CCSD) calculations show that the FC term is the most important contribution to the through-space transmission of JFN coupling constants for the fluoroximes studied in this work. Because of the well-known behavior of ...
Relativistic and electron correlation effects on NMR J-coupling of Sn and Pb containing molecules
(Springer Heidelberg, 2016-08)
We studied the influence of relativistic and electron correlation effects on NMR J-couplings in the following set of heavy-atom containing molecules: XY4 and H3XXH3 (X = Sn, Pb; Y = H, F, Cl, Br, I). We applied two formalisms, ...
A new discrete fracture approach based on the use of coupling finite elements for modeling fluid transport in naturally fractured porous media
(2021-12-01)
The presence of natural fractures in a porous medium strongly influences the fluid flow path. The complex geometric characteristics of the fracture network create preferential channels that change the permeability of the ...
A coupling technique for non-matching finite element meshes
(Elsevier B.V., 2015-06-15)
This paper presents a novel technique for coupling non-matching finite element meshes, based on the use of special finite elements termed coupling finite elements (CFEs), which share nodes with non-matching meshes. The ...
The electronic origin of unusually large (n)J(FN) coupling constants in some fluoroximes
(Wiley-blackwellHobokenEUA, 2013)
1hJFH coupling in 2-fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long-range coupling?
(John Wiley & Sons Ltd, 2011-11)
The present study shows that a hydrogen bond between the OH group and the fluorine atom is not involved in the 1hJFH spin-spin coupling transmission either for 4-bromo-2-fluorophenol or 2-fluorophenol. In fact, according ...
Stereochemical dependence of 3J CH coupling constants in 2-substituted 4-t-butyl-cyclohexanone and their alcohol derivatives
(American Chemical Society, 2011-11)
Theoretical and experimental studies on 3J C2H6eq NMR spin - spin coupling constants in both the 2-X-4-t-butyl-cyclohexanone (X = H, CH 3, F, Cl, and Br) and in their alcohol derivatives series are reported. Results thus ...