Accurate structure models and absolute configuration determination using dynamical effects in continuous-rotation 3D electron diffraction data

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F23%3A00573741" target="_blank" >RIV/68378271:_____/23:00573741 - isvavai.cz</a>

Výsledek na webu

<a href="https://hdl.handle.net/11104/0344125" target="_blank" >https://hdl.handle.net/11104/0344125</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1038/s41557-023-01186-1" target="_blank" >10.1038/s41557-023-01186-1</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Accurate structure models and absolute configuration determination using dynamical effects in continuous-rotation 3D electron diffraction data

Popis výsledku v původním jazyce

Continuous-rotation 3D electron diffraction methods are increasingly popular for the structure analysis of very small organic molecular crystals and crystalline inorganic materials. Dynamical diffraction effects cause non-linear deviations from kinematical intensities that present issues in structure analysis. Here, a method for structure analysis of continuous-rotation 3D electron diffraction data is presented that takes multiple scattering effects into account. Dynamical and kinematical refinements of 12 compounds—ranging from small organic compounds to metal–organic frameworks to inorganic materials—are compared, for which the new approach yields significantly improved models in terms of accuracy and reliability with up to fourfold reduction of the noise level in difference Fourier maps.

Název v anglickém jazyce

Accurate structure models and absolute configuration determination using dynamical effects in continuous-rotation 3D electron diffraction data

Popis výsledku anglicky

Continuous-rotation 3D electron diffraction methods are increasingly popular for the structure analysis of very small organic molecular crystals and crystalline inorganic materials. Dynamical diffraction effects cause non-linear deviations from kinematical intensities that present issues in structure analysis. Here, a method for structure analysis of continuous-rotation 3D electron diffraction data is presented that takes multiple scattering effects into account. Dynamical and kinematical refinements of 12 compounds—ranging from small organic compounds to metal–organic frameworks to inorganic materials—are compared, for which the new approach yields significantly improved models in terms of accuracy and reliability with up to fourfold reduction of the noise level in difference Fourier maps.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Nature Chemistry

ISSN

1755-4330

e-ISSN

1755-4349

Svazek periodika

15

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

848-855

Kód UT WoS článku

000975909300001

EID výsledku v databázi Scopus

2-s2.0-85153297920