[HTML][HTML] 1H line width dependence on MAS speed in solid state NMR–Comparison of experiment and simulation
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 …
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 …
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
Solid-state nuclear magnetic resonance can be enhanced using unpaired electron spins
with a method known as dynamic nuclear polarization (DNP). Fundamentally, DNP involves …
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 …
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 …
chemistry for which polynomially scaling quantum mechanical simulation methods have not …
Microsecond time scale proton rotating-frame relaxation under magic angle spinning
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 …
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
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 …
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
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 …
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 …
resonance systems. Specifically, presenting a quadratically convergent version of the …
Conformational Analysis of 1, 3-Difluorinated Alkanes
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 …
present a detailed conformational analysis of how the 1, 3-difluoropropylene motif (–CHF …