Zobrazeno 1 - 10
of 127
pro vyhledávání: '"Elena F. Sheka"'
Autor:
Elena F. Sheka
Publikováno v:
Nanomaterials, Vol 13, Iss 10, p 1648 (2023)
Presented is a concentrated synopsis of facilities of empirical and virtual analytics that, once applied, have provided a fully new vision of sp2 amorphous carbons. This study proved that the solids are multilevel structures, started with the first-l
Externí odkaz:
https://doaj.org/article/fbaeebb8ee884976b2da591afe44c30d
Autor:
Elena F. Sheka
Publikováno v:
Nanomaterials, Vol 12, Iss 23, p 4209 (2022)
Digital Twins concept presents a new trend in virtual material science, common to all computational techniques. Digital twins, virtual devices and intellectual products, presenting the main constituents of the concept, are considered in detail on the
Externí odkaz:
https://doaj.org/article/ae7ef2a8260241019ee1b751b2f09d0e
Autor:
Elena F. Sheka
Publikováno v:
Nanomaterials, Vol 12, Iss 4, p 597 (2022)
The article presents results of an extended virtual experiment on graphene molecules performed using the virtual vibrational spectrometer HF Spectrodyn that exploits semiempirical Hartree–Fock approximation. The molecules are composed of flat graph
Externí odkaz:
https://doaj.org/article/49f39381c37f4b4aa8f8d74dfd2b3183
Autor:
Elena F. Sheka
Publikováno v:
C, Vol 7, Iss 2, p 31 (2021)
sp2 Nanocarbons such as fullerenes, carbon nanotubes, and graphene molecules are not only open-shell species, but spatially extended, due to which their chemistry is quite specific. Cogently revealed dependence of the final products composition on si
Externí odkaz:
https://doaj.org/article/2a0864b5d8e74f0294f0543c2d54a36e
Publikováno v:
Nanomaterials, Vol 10, Iss 10, p 2021 (2020)
The standard D-G-2D pattern of Raman spectra of sp2 amorphous carbons is considered from the viewpoint of graphene domains presenting their basic structure units (BSUs) in terms of molecular spectroscopy. The molecular approximation allows connecting
Externí odkaz:
https://doaj.org/article/ec9537a638de4411a6bb6b1ec3c1d564
Autor:
Elena F. Sheka, Natalia N. Rozhkova
Publikováno v:
International Journal of Smart and Nano Materials, Vol 5, Iss 1, Pp 1-16 (2014)
Shungite is presented as a natural carbon allotrope of a multilevel fractal structure that is formed by a successive aggregation of ~1 nm reduced graphene oxide nanosheets. Turbostratic stacks of the sheets of ~1.5 nm in thickness and globular compos
Externí odkaz:
https://doaj.org/article/53e7d681619c4984b3ba9c40754ee67c
Autor:
PARVAZ K. BERZIGIYAROV, VALENTINE A. ZAYETS, ILYA YA. GINZBURG, VLADIMIR F. RAZUMOV, ELENA F. SHEKA
Publikováno v:
TASK Quarterly, Vol 6, Iss 2 (2002)
A parallel implementation of the conventionally used NDDO (MNDO, AM1, PM3, CLUSTER-Z1) and modified NDDO-WF (CLUSTER-Z2) techniques for semiempirical quantumchemical calculations of large molecular systems in the sp- and spd-basis, respectively, is d
Externí odkaz:
https://doaj.org/article/3b80969da14d444f8f37a8210f7ae552
Publikováno v:
TASK Quarterly, Vol 5, Iss 3 (2001)
A parallel realization of the NDDO-WF technique for semi-empirical quantum-chemical calculations on large molecular systems in the spd-basis is described. The technological aspects of designing scalable parallel calculations on super computers (by us
Externí odkaz:
https://doaj.org/article/0eb1c4ae7b74497cb300603f5193de4f
Autor:
V. A. Popova, Elena F. Sheka
Publikováno v:
Fullerenes, Nanotubes and Carbon Nanostructures. 29:974-981
The article presents the first consideration of virtual vibrational spectrometry of big molecules as a branch of the overall digitalization. The concept ability is illustrated by the example of ful...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b4122578aba24867c9abfabf51526a68
https://doi.org/10.1080/1536383x.2021.1922393
https://doi.org/10.1080/1536383x.2021.1922393
Virtual vibrational spectrometer for sp2 carbon clusters. 1. Polycyclic benzenoid-fused hydrocarbons
Publikováno v:
Fullerenes, Nanotubes and Carbon Nanostructures. 29:703-715
A virtual vibrational spectrometer HF-Spectrodyn, based on efficient computational codes and exploring both restricted and unrestricted Hartree-Fock approximations, is proposed to perform computati...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::762e03f03b775b2e56d58ecacd018bfc
https://doi.org/10.1080/1536383x.2021.1882429
https://doi.org/10.1080/1536383x.2021.1882429