The accuracy and practicality of measuring heteronuclear scalar coupling constants, J, from modern NMR experimental methods is examined, based on F1 or F2 evolution of J in HSQMBC (including EXSIDE) and HMBC experiments. The results from these methods are compared to both robust experimental data (derived from coupled C spectra), computed (Density Functional Theory) and literature values where available. We report on the accuracy, ease of use and time efficiency of these multi-dimensional methods and highlight their extent and limitations.
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http://dx.doi.org/10.1039/c6an02298g | DOI Listing |
Nat Commun
January 2025
Institut de Chimie de Strasbourg (UMR 7177, CNRS-Unistra), Université de Strasbourg, 4 rue Blaise Pascal, CS 90032, F-, Strasbourg, France.
Electric fields represent an ideal means for controlling spins at the nanoscale and, more specifically, for manipulating protected degrees of freedom in multispin systems. Here we perform low-temperature magnetic far-IR spectroscopy on a molecular spin triangle (Fe) and provide initial experimental evidence suggesting spin-electric transitions in polynuclear complexes. The co-presence of electric- and magnetic-dipole transitions, allows us to estimate the spin-electric coupling.
View Article and Find Full Text PDFSci Rep
January 2025
Departamento de Física Teórica, Universidad Autónoma de Madrid, 28049, Madrid, Spain.
We use digital quantum computing to simulate the creation of particles in a dynamic spacetime. We consider a system consisting of a minimally coupled massive quantum scalar field in a spacetime undergoing homogeneous and isotropic expansion, transitioning from one stationary state to another through a brief inflationary period. We simulate two vibration modes, positive and negative for a given field momentum, by devising a quantum circuit that implements the time evolution.
View Article and Find Full Text PDFJ Opt Soc Am A Opt Image Sci Vis
August 2024
A three-dimensional (3D) waveguide model is applied in extreme ultraviolet (EUV) lithography simulations. The 3D waveguide model is equivalent to rigorous coupled-wave analysis, but fewer field components are used to solve Maxwell's equations. The 3D waveguide model uses two components of vector potential, and , corresponding to the two polarizations.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Institute of Applied Analysis and Numerical Simulation, University of Stuttgart, Pfaffenwaldring 57, Stuttgart, 70569, Germany.
In this study, we report a comprehensive calculation of the static dipole polarizabilities of group 12 elements using the finite-field approach combined with the relativistic coupled-cluster method, including single, double, and perturbative triple excitations. Relativistic effects are systematically investigated, including scalar-relativistic, spin-orbit coupling (SOC), and fully relativistic Dirac-Coulomb contributions. The final recommended polarizability values are 37.
View Article and Find Full Text PDFPsych J
January 2025
The Centre for Research on Intelligence and Cognitive Well-Being, Institute for Cognitive Neuroscience, Higher School of Economics, Moscow, Russia.
The first year of parenthood is considered to be a challenging period, associated with the transformation of family relations. The links between family relations and parenting are widely studied. However, in most research only a limited number of indicators is investigated, and there is a lack of data on the agreement between mothers' and fathers' evaluations of family relations.
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