KFU. Card publication. T.B. Biktagirov, M.R. Gafurov Scalar coupling in Overhauser DNP for Fremy's salt in water: molecular dynamics simulations and first-principles analysis

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T.B. BIKTAGIROV, M.R. GAFUROV SCALAR COUPLING IN OVERHAUSER DNP FOR FREMY'S SALT IN WATER: MOLECULAR DYNAMICS SIMULATIONS AND FIRST-PRINCIPLES ANALYSIS

Form of presentation

Conference proceedings in international journals and collections

Year of publication

2016

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Authors, employees of KFU

Biktagirov Timur Bulatovich, author

Gafurov Marat Revgerovich, author

Bibliographic description in the original language

T.B. Biktagirov, M.R. Gafurov Scalar coupling in Overhauser DNP for Fremy's salt in water: molecular dynamics simulations and first-principles analysis. Mezhdunarodnyy simpozium «Magnitnyy rezonans: ot fundamentalnykh issledovaniy k prakticheskim prilozheniyam»: sbornik tezisov. - Kazan, 21-27 aprelya, 2016. - S. 56 Ustnyy doklad

Annotation

�� ?�� : �� ?: �� . - ��, 21-27 ��, 2016

Keywords

DNP, MD, DFT, nitroxides

The name of the journal

�� ?�� : �� ?: �� . - ��, 21-27 ��, 2016

URL

http://kpfu.ru/portal/docs/F1125044173/Tezisy.sbornik.2016.pdf

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=137876&p_lang=2

Resource files

File name	Size (MB)	Format
Tezisy.sbornik.2016.pdf	9,62	pdf	show / download

Full metadata record

Field DC	Value	Language
dc.contributor.author	Biktagirov Timur Bulatovich	ru_RU
dc.contributor.author	Gafurov Marat Revgerovich	ru_RU
dc.date.accessioned	2016-01-01T00:00:00Z	ru_RU
dc.date.available	2016-01-01T00:00:00Z	ru_RU
dc.date.issued	2016	ru_RU
dc.identifier.citation	T.B. Biktagirov, M.R. Gafurov Scalar coupling in Overhauser DNP for Fremy's salt in water: molecular dynamics simulations and first-principles analysis. �� «�� : �� »: �� . - ��, 21-27 ��, 2016. - �. 56 ��	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=137876&p_lang=2	ru_RU
dc.description.abstract	�� ?�� : �� ?: �� . - ��, 21-27 ��, 2016	ru_RU
dc.description.abstract	In the present study, we apply the developed approach which uses MD trajectories and density functional theory (DFT) calculations to assess the impact of the scalar mechanism to the Overhauser DNP coupling factor for Fremy's salt in water. The later is compared with the experimental results [3-4]. The proposed methodology can be potentially used for prediction of the scalar coupling to the Overhauser DNP enhancement and nuclear relaxation rate for liquid solution of any paramagnetic polarizable agent.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	DNP	ru_RU
dc.subject	MD	ru_RU
dc.subject	DFT	ru_RU
dc.subject	nitroxides	ru_RU
dc.title	T.B. Biktagirov, M.R. Gafurov Scalar coupling in Overhauser DNP for Fremy's salt in water: molecular dynamics simulations and first-principles analysis	ru_RU
dc.type	Conference proceedings in international journals and collections	ru_RU