4 research outputs found
A partial differential equation for pseudocontact shift
It is demonstrated that pseudocontact shift (PCS), viewed as a scalar or a tensor field in three dimensions, obeys an elliptic partial differential equation with a source term that depends on the Hessian of the unpaired electron probability density. The equation enables straightforward PCS prediction and analysis in systems with delocalized unpaired electrons, particularly for the nuclei located in their immediate vicinity. It is also shown that the probability density of the unpaired electron may be extracted, using a regularization procedure, from PCS data
Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra
An attempt is made to bypass spectral analysis and fit internal coordinates
of radicals directly to experimental liquid- and solid-state electron spin
resonance (ESR) spectra. We take advantage of the recently introduced
large-scale spin dynamics simulation algorithms and of the fact that the
accuracy of quantum mechanical calculations of ESR parameters has improved to
the point of quantitative correctness. Partial solutions are offered to the
local minimum problem in spectral fitting and to the problem of spin
interaction parameters (hyperfine couplings, chemical shifts, etc.) being very
sensitive to distortions in molecular geometry.Comment: Submitted for publicatio
Spinach – a software library for simulation of spin dynamics in large spin systems
We introduce a software library incorporating our recent research into efficient simulation algorithms for large spin systems. Liouville space simulations (including symmetry, relaxation and chemical kinetics) of most liquid-state NMR experiments on 40+ spin systems can now be performed without effort on a desktop workstation. Much progress has also been made with improving the efficiency of ESR, solid state NMR and Spin Chemistry simulations.<br/