Zobrazeno 1 - 10
of 25
pro vyhledávání: '"Volodymyr D. Khavryuchenko"'
Publikováno v:
Chinese Journal of Catalysis. 36:1656-1661
Spin catalysis allows restrictions of the spin conservation rule to be overcome, and, moreover, provides a tool for fine control of elementary reactions. Spin-conductive solid catalysts make processes over surfaces strongly correlated and also can tr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::41912de4e96199a2b57d54161b184349
https://doi.org/10.1016/s1872-2067(15)60948-2
https://doi.org/10.1016/s1872-2067(15)60948-2
Publikováno v:
Chinese Journal of Catalysis. 35:778-782
Modern carbon science lacks an efficient structure-related classification of materials. We present an approach based on dividing carbon materials by the aggregate state of the precursor. The common features in the structure of carbon particles that a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c774fcc600bc6be0d3b7494fe92f8bc8
https://doi.org/10.1016/s1872-2067(14)60112-1
https://doi.org/10.1016/s1872-2067(14)60112-1
Publikováno v:
The Journal of Physical Chemistry C. 117:7628-7635
Quantum-chemical semiempirical simulation of phenol-formaldehyde resin carbonization was performed by PM6 method, resulting in atomic level models of neat and P-doped disordered carbon structures. Mechanisms of curved-plane carbon fragments formation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f2a45782758e95518330de2a8c8dc61a
https://doi.org/10.1021/jp4000736
https://doi.org/10.1021/jp4000736
Autor:
Gilles H. Peslherbe, Oleksiy V. Khavryuchenko, Vladyslav V. Lisnyak, Volodymyr D. Khavryuchenko
Publikováno v:
Chemical Physics Letters. 513:261-266
The electronic structure of model clusters of the graphite-like and disordered amorphous domains of active carbon has been calculated with density-functional theory (B3LYP/SVP). Structural transformations of amorphous clusters are observed upon chang
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6f892b2f70d09d5c5ce0a9df19736fa0
https://doi.org/10.1016/j.cplett.2011.08.009
https://doi.org/10.1016/j.cplett.2011.08.009
Autor:
Oleksiy V. Khavryuchenko, Andriy I. Shkilnyy, Vladyslav V. Lisnyak, D. A. Stratiichuk, Volodymyr D. Khavryuchenko
Publikováno v:
International Journal of Modern Physics B. 25:1377-1383
SKS active carbon treated with melamine (SKS-N) was studied by scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy dispersive X-ray microanalysis (EDX), and quantum-chemical (QC) simulations. The influence of mild oxida
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9062233ef464b40fd349c0231df3d639
https://doi.org/10.1142/s0217979211100059
https://doi.org/10.1142/s0217979211100059
Publikováno v:
Critical Reviews in Solid State and Materials Sciences. 36:47-65
This article describes the genesis of amorphous silica under high-heat conditions from SiO2 molecules through protoparticles, primary particles, and aggregates to agglomerates using vibrational spectra and quantum chemical simulations data. The impac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f78e10cbe6069ecb41c34dd006187cdd
https://doi.org/10.1080/10408436.2011.572741
https://doi.org/10.1080/10408436.2011.572741
Publikováno v:
Journal of Computational and Theoretical Nanoscience. 7:982-987
magnetism in graphene is assigned to the effect of edgecarbon atoms.The spin polarization makes a great impact on the elec-tronic properties of large polyconjugated carbonic systems.Hence, the study devoted to the electronic structure ofthe hexagulen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4d974fff0d1ad9766b138040e461895c
https://doi.org/10.1166/jctn.2010.1442
https://doi.org/10.1166/jctn.2010.1442
Autor:
Andriy I. Shkilnyy, Yurij A. Tarasenko, Oleksiy V. Khavryuchenko, Volodymyr D. Khavryuchenko, Vladyslav V. Lisnyak, D. A. Stratiichuk
Publikováno v:
International Journal of Modern Physics B. 24:1449-1462
SKS active carbon, prepared by dehydrogenation of the polystyrene–divinylbenzene copolymer, as a model sample of highly amorphous carbons, has been examined by scanning electron microscopy, transmission electron microscopy, and energy dispersive X-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::265a607f3d28ecc88dc1bd32d2a3da01
https://doi.org/10.1142/s0217979210055627
https://doi.org/10.1142/s0217979210055627
Publikováno v:
Chemical Physics. 368:83-86
Stability of non-zero spin projection states for disordered carbon clusters of low symmetry were examined using semiempirical and ab initio methods. The study proves previous results of V.D. Khavryuchenko, Y.A. Tarasenko, V.V. Strelko, O.V. Khavryuch
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e225bf4afbca363d87d21f0dd5b04c00
https://doi.org/10.1016/j.chemphys.2009.12.022
https://doi.org/10.1016/j.chemphys.2009.12.022
Publikováno v:
Catalysis Communications. 11:340-345
Reactions of H2S with quinones and a model carbonic cluster, mimicking an active centre on the surface of active carbon have been quantum chemically simulated. Energetic parameters of elementary steps have been computed. An impact of spin state of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1987b9e51dd153c54b4e907d57ce9209
https://doi.org/10.1016/j.catcom.2009.10.027
https://doi.org/10.1016/j.catcom.2009.10.027