[HTML][HTML] Quantum mechanical NMR simulation algorithm for protein-size spin systems
LJ Edwards, DV Savostyanov, ZT Welderufael… - Journal of Magnetic …, 2014 - Elsevier
Nuclear magnetic resonance spectroscopy is one of the few remaining areas of physical
chemistry for which polynomially scaling quantum mechanical simulation methods have not …
chemistry for which polynomially scaling quantum mechanical simulation methods have not …
Computational Modeling and Least‐Squares Fittingof EPR Spectra
S Stoll - Multifrequency electron paramagnetic resonance: Data …, 2014 - Wiley Online Library
In EPR (electron paramagnetic resonance) spectroscopy, computer simulation and least-
squares fitting are essential in extracting quantitative structural and dynamic parameters …
squares fitting are essential in extracting quantitative structural and dynamic parameters …
Highly efficient quantum spin dynamics simulation algorithms
L Edwards - 2014 - ora.ox.ac.uk
Spin dynamics simulations are used to gain insight into important magnetic resonance
experiments in the fields of chemistry, biochemistry, and physics. Presented in this thesis are …
experiments in the fields of chemistry, biochemistry, and physics. Presented in this thesis are …