Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone-Reference-Cited by-同舟云学术

Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone

Published:2015 Issue:38 Volume:17 Page:24874-24884
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Küçük Sami Emre¹²³⁴,Biktagirov Timur⁵⁶⁷⁸,Sezer Deniz¹²³⁴

Affiliation:

1. Faculty of Engineering and Natural Sciences

2. Sabanc University

3. 34956 Istanbul

4. Turkey

5. Institute of Physics

6. Kazan Federal University

7. 420008 Kazan

8. Russian Federation

Abstract

A multiscale computational analysis, containing an analytical, MD and QM regions, takes into account the contributions of dipolar and scalar interactions to the Overhauser effect in liquids.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP04405G

Reference44 articles.

1. Dynamic nuclear polarization at high magnetic fields in liquids

2. Dynamic Nuclear Polarization in Liquids

3. Molecular Motions and Interactions as Studied by Dynamic Nuclear Polarization (DNP) in Free Radical Solutions

4. Quantification Studies in Continuous-Flow 13C Nuclear Magnetic Resonance Spectroscopy by Use of Immobilized Paramagnetic Relaxation Agents

5. DNP in MRI: An in-bore approach at 1.5T

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