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Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF
(Wiley, 2008-09)
Ab initio equation of motion coupled cluster singles and doubles (EOM–CCSD) and second-order polarization propagator approximation (SOPPA) calculations have been performed to evaluate spin–spin coupling constants for FCCF ...
Effect of the Inclusion of the Spin Label 10-doxyl-Stearic Acid on the Structure and Dynamics of Model Bilayers in water: Stearic Acid and Stearic Acid/Cholesterol (50:20)
(American Chemical Society, 2008-12)
The effects of the insertion of a spin-labeled molecule (10-doxyl-stearic acid) on the structure and dynamics of model lipid bilayers in gel-like as well as in liquid-ordered-like phases are studied using molecular dynamic ...
Dynamics and spatial distribution of water in Nafion 117 membrane investigated by NMR spin-spin relaxation
(Pergamon-Elsevier Science Ltd, 2018-05)
The dynamics and spatial distribution of water molecules in Nafion 117 membrane has been investigated by 1 H NMR. To this end, 1D and 2D spin-spin (T 2 ) relaxometry experiments were carried out as a function of the relative ...
Analysis of isotope effects in NMR one-bond indirect nuclear spin-spin coupling constants in terms of localized molecular orbitals
(Royal Society Of Chemistry, 2009-03)
We recently showed, by analyzing contributions from localized molecular orbitals, that the anomalous deuterium isotope effect in the one-bond indirect nuclear spin–spin coupling constant of methane, also called the unexpected ...
RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin–spin coupling constants
(John Wiley & Sons Inc, 2018-12)
In this article, the RPA(D) and HRPA(D) models for the calculation of linear response functions are presented. The performance of the new RPA(D) and HRPA(D) models is compared to the performance of the established RPA, ...
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, ...
Voltage induced spin density in a double quantum well with inversion asymmetry
(Elsevier ScienceAmsterdam, 2008-03)
Drug discovery is a highly complex and costly process, which demands integrated efforts in several relevant aspects involving innovation, knowledge, information, technologies, expertise, R&D investments and management ...