[HTML][HTML] 1H line width dependence on MAS speed in solid state NMR–Comparison of experiment and simulation

U Sternberg, R Witter, I Kuprov, JM Lamley… - Journal of Magnetic …, 2018 - Elsevier
Recent developments in magic angle spinning (MAS) technology permit spinning
frequencies of≥ 100 kHz. We examine the effect of such fast MAS rates upon nuclear …

[图书][B] Spin: From Basic Symmetries to Quantum Optimal Control

I Kuprov - 2023 - books.google.com
This monograph is a fundamental reference for scientists and engineers who encounter spin
processes in their work. The author, Ilya Kuprov, derives the concept of spin from basic …

[HTML][HTML] Hybrid quantum-classical simulations of magic angle spinning dynamic nuclear polarization in very large spin systems

FA Perras, SL Carnahan, WS Lo, CJ Ward… - The Journal of …, 2022 - pubs.aip.org
Solid-state nuclear magnetic resonance can be enhanced using unpaired electron spins
with a method known as dynamic nuclear polarization (DNP). Fundamentally, DNP involves …

[HTML][HTML] Fokker-Planck formalism in magnetic resonance simulations

I Kuprov - Journal of magnetic resonance, 2016 - Elsevier
This paper presents an overview of the Fokker-Planck formalism for non-biological magnetic
resonance simulations, describes its existing applications and proposes some novel ones …

[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 …

Microsecond time scale proton rotating-frame relaxation under magic angle spinning

P Rovo, R Linser - The journal of physical chemistry B, 2017 - ACS Publications
This paper deals with the theoretical foundation of proton magic angle spinning rotating-
frame relaxation (R 1ρ) and establishes the range of validity and accuracy of the presented …

14 N overtone NMR under MAS: signal enhancement using symmetry-based sequences and novel simulation strategies

IM Haies, JA Jarvis, H Bentley, I Heinmaa… - Physical Chemistry …, 2015 - pubs.rsc.org
Overtone 14N NMR spectroscopy is a promising route for the direct detection of 14N signals
with good spectral resolution. Its application is currently limited, however, by the absence of …

Exact NMR simulation of protein-size spin systems using tensor train formalism

DV Savostyanov, SV Dolgov, JM Werner, I Kuprov - Physical Review B, 2014 - APS
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 train …

Advanced optimal control methods for spin systems

DL Goodwin - arXiv preprint arXiv:1803.10432, 2018 - arxiv.org
Work within this thesis advances optimal control algorithms for application to magnetic
resonance systems. Specifically, presenting a quadratically convergent version of the …

Conformational Analysis of 1, 3-Difluorinated Alkanes

WG Poole, F Peron, SJ Fox, N Wells… - The Journal of …, 2024 - ACS Publications
Fluorine substitution can have a profound impact on molecular conformation. Here, we
present a detailed conformational analysis of how the 1, 3-difluoropropylene motif (–CHF …