779 citations · 2.1k across the 38 of their papers we have counts for
3 papers · 1 filter
A partial differential equation for pseudocontact shift
G. T. P. Charnock, Ilya Kuprov
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…
A quantum mechanical NMR simulation algorithm for protein-scale spin systems
Luke J. Edwards, D. V. Savostyanov, Z. T. Welderufael +2
Nuclear magnetic resonance spectroscopy is one of the few remaining areas of physical chemistry for which polynomially scaling simulation methods have not so far been available. He…
Exact NMR simulation of protein-size spin systems using tensor train formalism
D. V. Savostyanov, S. V. Dolgov, J. M. Werner +1
We introduce a new method, based on alternating optimization, for compact representation of spin Hamiltonians and solution of linear systems of algebraic equations in the tensor tr…