Zobrazeno 1 - 10
of 73
pro vyhledávání: '"and Antonija Lesar"'
Autor:
Matjaž Dlouhy, Antonija Lesar
Publikováno v:
Acta Chimica Slovenica, Vol 66, Iss 1, Pp 229-238 (2019)
New particle formation is an important source of atmospheric aerosols, but the nucleation phenomena is still poorly understood. Here the formation of bimolecular complexes of HOOO• radical with H2O, CH3NH2, HCOOH and H2SO4 has been investigated by
Externí odkaz:
https://doaj.org/article/f41bc913e0f847f8b60e59cf6b4185cf
Autor:
Simona Tušar, Antonija Lesar
Publikováno v:
Acta Chimica Slovenica, Vol 62, Iss 3, Pp 565-573 (2015)
The structural, electronic, and spectroscopic properties of complexes between methyl sulfinyl radical, sulfuric acid and water molecules have been studied by density functional theory and ab initio methods. The hydrogen bond interactions between the
Externí odkaz:
https://doaj.org/article/0cb96147c7b947d6b040eabae56e456d
Autor:
Simona Tušar, Antonija Lesar
Publikováno v:
Journal of Computational Chemistry. 37:1611-1625
Quantum chemical methods have been employed to evaluate the possible configurations of the 1:1 and 1:2 HOSO-formic acid complexes and 1:1:1 HOSO-formic acid-water complexes. The first type of complex involves two H bonds, while the other two types co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f636083bc7bdbfd0d78a8f227eeddbd
https://doi.org/10.1002/jcc.24378
https://doi.org/10.1002/jcc.24378
Publikováno v:
Computational and Theoretical Chemistry. 1163:112510
Computational studies on the reactions of the peroxy radical, CF3OCH2O2 , with the species HO2 and NO in the gas-phase are carried out, using ab initio and density functional theory methods. Formation of CF3OCH2OOH, through the attractive triplet sta
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bcc59f180596309e5eb60a8b5930f2d6
https://doi.org/10.1016/j.comptc.2019.112510
https://doi.org/10.1016/j.comptc.2019.112510
Autor:
Antonija Lesar
Publikováno v:
Chemical Physics Letters. 579:28-34
CBS-QB3 investigation of the ground-state potential energy surface for the title reaction shows that the initial addition of the chloromethylperoxy radical, CH2ClO2, and NO leads to the CH2ClOONO intermediate formed without energy barrier. Two confor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e1009b44f95c9f57971a7017dfc9603a
https://doi.org/10.1016/j.cplett.2013.06.031
https://doi.org/10.1016/j.cplett.2013.06.031
Publikováno v:
Journal of the Serbian Chemical Society, Vol 78, Iss 12, Pp 2069-2086 (2013)
Experimental electrochemical methods combined with quantum chemical calculations and molecular dynamics simulations were used to investigate the possibility of use various amino acids as ?green? corrosion inhibitors for copper in 0.5 M HCl solution.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7654082b63b0295b57847acd80e9a530
http://www.doiserbia.nb.rs/img/doi/0352-5139/2013/0352-51391300146M.pdf
http://www.doiserbia.nb.rs/img/doi/0352-5139/2013/0352-51391300146M.pdf
Publikováno v:
Computational and Theoretical Chemistry. 1001:67-76
The structural, energetic and thermochemical properties of the homologous peroxynitrates, CH3S(O)nOONO2, (n = 0,1,2), and their isomers, the decomposition peroxy radicals CH3S(O)nOO, the isomeric sulfonyl and sulfoxyl radicals, CH3S(O)2 and CH3S(O)3,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fccf2eb5fa45dd43c0c33ebeeaf690c2
https://doi.org/10.1016/j.comptc.2012.10.007
https://doi.org/10.1016/j.comptc.2012.10.007
Publikováno v:
Computational and Theoretical Chemistry. 967:37-43
The reactions of NO with the peroxy radicals CH(3)SCH(2)O(2) and CH(3)OCH(2)O(2) are investigated using ab initio and DFT electronic structure methods. The peroxy nitrite association adducts, CH(3)XCH(2)OONO, and the isomeric nitrate compounds, CH(3)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e0dba1d4688f2284493ca08909b5176
https://doi.org/10.1016/j.comptc.2011.03.032
https://doi.org/10.1016/j.comptc.2011.03.032
Autor:
Antonija Lesar
Publikováno v:
International Journal of Quantum Chemistry. 112:1904-1912
The stationary points involved in the CH3SO + NO2 radical-radical reaction were examined at the B3LYP/6-311++G(2df,2pd) and CCSD/cc-pVDZ levels of theory. Singlet potential energy surface was calculated using the CCSD(T)/aug-cc-pVTZ//CCSD/CC-pVDZ sin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::99caacd0d87c2da8fa34daf728fb7b86
https://doi.org/10.1002/qua.23154
https://doi.org/10.1002/qua.23154
Autor:
Antonija Lesar, Agnie M. Kosmas
Publikováno v:
The Journal of Physical Chemistry A. 114:1147-1152
The singlet potential energy surface for the CF3S + NO2 reaction has been theoretically investigated using the B3LYP/6-311+G(3df) level of theory. The geometries, vibrational frequencies, and zero-point energies of all stationary points involved in t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be7a7a557be8a4769d0a7099da674bc8
https://doi.org/10.1021/jp909603z
https://doi.org/10.1021/jp909603z