Zobrazeno 1 - 10
of 25
pro vyhledávání: '"E.N. Kozlovskaya"'
Autor:
A. E. Malevich, I. Yu. Doroshenko, Lars G. M. Pettersson, G. A. Pitsevich, E.N. Kozlovskaya, V. S. Satsunkevich
Publikováno v:
Molecular Crystals and Liquid Crystals. 696:15-28
Structure and spectral characteristics of eight compounds with hydrogen bonds of different strength were calculated at the B3LYP/cc-pVTZ level of theory. A wide range of variation of the hydrogen b...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e2e635c83774af01f87c11252713845f
https://doi.org/10.1080/15421406.2020.1731090
https://doi.org/10.1080/15421406.2020.1731090
Publikováno v:
Journal of Molecular Liquids. 277:269-279
Effects of the dispersion interactions on the parameters of the water dimer equilibrium configuration and IR spectra are analyzed in the paper. Dimer equilibrium geometry was calculated using a series of the density functionals, both with (B3LYP-D3,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0fe76d25c77af778cf7c2bb05a06662e
https://doi.org/10.1016/j.molliq.2018.12.033
https://doi.org/10.1016/j.molliq.2018.12.033
Autor:
V. Pogorelov, V. Balevicius, G. A. Pitsevich, Valdas Sablinskas, A. E. Malevich, Olena Doroshenko, Alexander A. Kamnev, E.N. Kozlovskaya, I. Yu. Doroshenko
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 196:406-412
Raman spectra of liquid water and ice were measured at different temperatures. The intensity of the band assigned to bending vibrations of water molecules was observed to decrease at the liquid-to-solid transition, while the Raman line near 2200 cm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::40562af2477e4ed64172b14f494d34e4
https://doi.org/10.1016/j.saa.2018.01.071
https://doi.org/10.1016/j.saa.2018.01.071
Publikováno v:
Journal of Applied Spectroscopy. 84:929-938
Previously calculated multidimensional potential-energy surfaces of the MeOH monomer and dimer, water dimer, malonaldehyde, formic acid dimer, free pyridine-N-oxide/trichloroacetic acid complex, and protonated water dimer were analyzed. The correspon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3ac2ec96ae39eb48b743c63ee1994227
https://doi.org/10.1007/s10812-018-0567-y
https://doi.org/10.1007/s10812-018-0567-y
Autor:
A. E. Malevich, V. Balevicius, E.N. Kozlovskaya, I. Doroshenko, E. Shalamberidze, G. A. Pitsevich, V. Pogorelov, V. V. Sapeshko, E. Mahnach
Publikováno v:
Journal of Molecular Structure. 1139:328-332
The structure and frequencies of the protonated water dimer normal vibrations were calculated at the MP4/Aug-cc-pVTZ level of theory. Shared proton stretching vibrations were analyzed by constructing 4D potential energy surface using normal coordinat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bfbef2fc5a3e2ecc9da3d89b39052587
https://doi.org/10.1016/j.molstruc.2017.03.022
https://doi.org/10.1016/j.molstruc.2017.03.022
Autor:
V. Pogorelov, Vytautas Balevicius, G. A. Pitsevich, A. E. Malevich, Valdas Sablinskas, I. Yu. Doroshenko, E.N. Kozlovskaya, D. Dovgal
Publikováno v:
Vibrational Spectroscopy. 79:67-75
The structure and IR absorption spectrum of the formic acid dimer (FAD) were calculated using the B3LYP DFT functional and cc-pVTZ basis set. Matrices of force and anharmonic constants were calculated in order to find the fundamental frequencies more
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c67657cdfd6f4471184e9d2f98306bd1
https://doi.org/10.1016/j.vibspec.2015.05.003
https://doi.org/10.1016/j.vibspec.2015.05.003
Autor:
G. A. Pitsevich, A. E. Malevich, I. Yu. Doroshenko, V. Pogorelov, E.N. Kozlovskaya, Valdas Sablinskas, Vytautas Balevicius
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 145:384-393
IR and Raman spectra of the malonaldehyde molecule and its deuterated analogues were calculated in the B3LYP/cc-pVQZ approximation. Anharmonicity effects were taken into account both in the context of a standard model of the second order perturbation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e5220ad5893134d95113209a1891ef9c
https://doi.org/10.1016/j.saa.2015.02.067
https://doi.org/10.1016/j.saa.2015.02.067
Autor:
V. Pogorelov, Valdas Sablinskas, A. E. Malevich, E.N. Kozlovskaya, Lars G. M. Pettersson, I. Doroshenko, V. Balevicius, G. A. Pitsevich, E. Mahnach
Publikováno v:
The journal of physical chemistry. A. 121(10)
The structure and harmonic and anharmonic IR spectra of the protonated water dimer (PWD) were calculated in C1, C2, and Cs symmetry at the MP4/acc-pVTZ level of theory. We found that structure and IR spectra are practically identical in C2 and C1 sym
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c76f610e1c77ac526b38f7b0fffb84c
https://pubmed.ncbi.nlm.nih.gov/28187260
https://pubmed.ncbi.nlm.nih.gov/28187260
Autor:
Valdas Sablinskas, Vytautas Balevicius, G. A. Pitsevich, V. Pogorelov, A. E. Malevich, E.N. Kozlovskaya, I. Doroshenko
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 120:585-594
FTIR spectra of pyridine N-oxide and trichloroacetic acid H-bonded complex in acetonitrile were studied at 20 and 50 °C. The calculations of equilibrium configurations of the complex and their IR spectra in harmonic- and anharmonic approximations we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4bb0830ab1492422664eef486d0365b
https://doi.org/10.1016/j.saa.2013.12.008
https://doi.org/10.1016/j.saa.2013.12.008
Autor:
Machikhin, Alexander1,2 (AUTHOR), Chernov, Dmitry3 (AUTHOR), Khokhlov, Demid1,2 (AUTHOR), Marchenkov, Artem1 (AUTHOR), Bykov, Alexey1,2 (AUTHOR), Eliovich, Yan4 (AUTHOR), Petrov, Ivan4 (AUTHOR), Balandin, Timofey3 (AUTHOR), Kren, Alexander5 (AUTHOR), Sergeev, Ilya4 (AUTHOR), Pisarevsky, Yuri4 (AUTHOR) yupisarev@yandex.ru
Publikováno v:
Materials (1996-1944). Jul2024, Vol. 17 Issue 14, p3590. 17p.