Zobrazeno 1 - 10
of 15
pro vyhledávání: '"M D Elkin"'
Publikováno v:
Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques. 12:38-43
An anharmonic band shift in the vibrational spectra of carboxylic-acid dimers is estimated on the basis of ab initio quantum calculations of anharmonic force constants. The implementation of ab initio quantum calculations taking into account the anha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3740d44760e14a6072f14d6a6c45aaca
https://doi.org/10.1134/s102745101801010x
https://doi.org/10.1134/s102745101801010x
Publikováno v:
Journal of Physics: Conference Series. 1439:012037
Structural-dynamic models of aspirin are proposed on the basis of non-empirical quantum calculations of geometrical and electronic structure. In this work, the parameters of the adiabatic potential are determined, and the interpretation of the vibrat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::459201270f9e1a4990256f97de088d39
https://doi.org/10.1088/1742-6596/1439/1/012037
https://doi.org/10.1088/1742-6596/1439/1/012037
Publikováno v:
Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques. 9:753-760
Model quantum calculations of the geometric structure and vibrational spectra of such flavone-containing compounds as apigenin and luteolin are carried out within the framework of DFT/b3LYP density functional theory. Signs of the spectral identificat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::21143c73cbe026f634177338a7d808eb
https://doi.org/10.1134/s1027451015040175
https://doi.org/10.1134/s1027451015040175
Publikováno v:
Izvestiya of Saratov University. New Series. Series: Chemistry. Biology. Ecology. 14:21-27
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a9113e862259c674618d11f0abf68412
https://doi.org/10.18500/1816-9775-2014-14-4-21-27
https://doi.org/10.18500/1816-9775-2014-14-4-21-27
Autor:
M D Elkin, A. F. Alykova, O. M. Alykova, G P Stefanova, V V Smirnov, Irina N. Zavestovskaya, A V Rybakov
Publikováno v:
Journal of Physics: Conference Series. 1189:012030
On the basis of modelling not empirical quantum calculations of geometrical and electronic structure of some isomers of substituted benzoic acids are investigated regularity in behaviour of parameters of the adiabatic potential a carboxyl fragment.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c28f21fe0bad9ef29bea5c560210060a
https://doi.org/10.1088/1742-6596/1189/1/012030
https://doi.org/10.1088/1742-6596/1189/1/012030
Publikováno v:
Izvestiya of Saratov University. New Series. Series: Chemistry. Biology. Ecology. 12:42-49
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0a914db4d8c82b70a92812c0c8512800
https://doi.org/10.18500/1816-9775-2012-12-2-42-49
https://doi.org/10.18500/1816-9775-2012-12-2-42-49
Publikováno v:
Izvestiya of Saratov University. New Series. Series: Chemistry. Biology. Ecology. 12:21-27
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::909ee9120ae2c07b472555ddbf64eb09
https://doi.org/10.18500/1816-9775-2012-12-1-21-27
https://doi.org/10.18500/1816-9775-2012-12-1-21-27
Autor:
M. D. Elkin, Gavin R. Bell, Neil R. Wilson, Priyanka A. Pandey, B. J. Hickey, Jonathan P. Rourke, Ana M. Sanchez
Publikováno v:
Small. 7:3202-3210
The growth of metallic nanoparticles formed on chemically modified graphene (CMG) by physical vapor deposition is investigated. Fine control over the size (down to ∼1.5 nm for Au) and coverage (up to 5 × 10(4) μm(-2) for Au) of nanoparticles can
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::818101000b71dbe2bc9deefaa94a58a5
https://doi.org/10.1002/smll.201101430
https://doi.org/10.1002/smll.201101430
Publikováno v:
Journal of Structural Chemistry. 45:1086-1089
In a DFT/B3LYP study (6-31G(d) basis set), the structure, IR spectra, and thermodynamic parameters of Mg-porphin-imidazole and Mg-khlorin-imidazole complexes, serving as models of the coordination unit of chlorophyll in proteins, have been calculated
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::280006dbdb2357299aae2417cf983b08
https://doi.org/10.1007/s10947-005-0098-2
https://doi.org/10.1007/s10947-005-0098-2
Publikováno v:
Journal of Physics: Conference Series. 784:012050
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c3ef30fb1e9abda106324cb208974725
https://doi.org/10.1088/1742-6596/784/1/012050
https://doi.org/10.1088/1742-6596/784/1/012050