Computer simulations in solid-state NMR. I. Spin dynamics theory

2003 ◽  
Vol 17A (1) ◽  
pp. 117-154 ◽  
Author(s):  
Mattias Edén
Keyword(s):  
Solid State ◽  
Computer Simulations ◽  
Solid State Nmr ◽  
Spin Dynamics

scholarly journals Molecular and electron-spin dynamics in [M(H2O)6][AB6] as studied by solid state NMR.

2003 ◽  
Vol 52 (3) ◽  
pp. 157-163 ◽  
Author(s):  
Takahiro IIJIMA ◽  
Motohiro MIZUNO ◽  
Masahiko SUHARA ◽  
Kazunaka ENDO
Keyword(s):  
Solid State ◽  
Electron Spin ◽  
Solid State Nmr ◽  
Spin Dynamics ◽  
Electron Spin Dynamics

scholarly journals Combining Molecular and Spin Dynamics Simulations with Solid-State NMR: A Case Study of Amphiphilic Lysine–Leucine Repeat Peptide Aggregates

2019 ◽  
Vol 123 (51) ◽  
pp. 10915-10929 ◽  
Author(s):  
Prashant S. Emani ◽  
Yeneneh Y. Yimer ◽  
Stephen K. Davidowski ◽  
Rachel N. Gebhart ◽  
Helen E. Ferreira ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Spin Dynamics ◽  
Dynamics Simulations

scholarly journals Efficient numerical integrator based on Fer expansion: Application to solid-state NMR experiments and to solve quantum Liouville equation and quantum Fokker-Planck equation

2017 ◽  
pp. 4799-4803
Author(s):  
Eugene Stephane Mananga
Keyword(s):  
Solid State ◽  
Liouville Equation ◽  
Solid State Nmr ◽  
Spin Dynamics ◽  
Planck Equation ◽  
Research Areas ◽  
Numerical Integrator ◽  
Fokker Planck Equation ◽  
Quantum Phenomena ◽  
Fokker Planck

There are two important related research areas that I propose to investigate. First, we plan to develop an efficient numerical integrator based on Fer expansion for solid-state NMR simulation of experiments. Second, we intend to extend the method to solve quantum Liouville equation and quantum Fokker-Planck equation in order to improve the understanding of the dynamics of quantum systems subject to dissipation due to its relation to macroscopic quantum phenomena. The goal of the proposed research is to study a numerical integrator based on Fer expansion (Fer integrators of higher orders) in the integration of the time-dependent Schrodinger equation (TDSE) which is a central problem to nuclear magnetic resonance in general and solid-state NMR (SSNMR) in particular. The Fer integrator will provide to experts in quantum mechanics, NMR spectroscopy, and spin dynamics researchers, additional means for controlling spin dynamics in SSNMR. The efficient diagram will be used to compare the different orders of the Fer integrators obtained.

Spin dynamics and thermodynamics in solid‐state NMR cross polarization

1986 ◽  
Vol 84 (8) ◽  
pp. 4243-4255 ◽  
Author(s):  
M. H. Levitt ◽  
D. Suter ◽  
R. R. Ernst
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Spin Dynamics ◽  
Cross Polarization
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