Zobrazeno 1 - 10
of 118
pro vyhledávání: '"S. Pivina"'
Publikováno v:
Russian Chemical Bulletin. 72:847-852
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a2fe6eee5726d0de5476a5f4fa7ed17a
https://doi.org/10.1007/s11172-023-3848-3
https://doi.org/10.1007/s11172-023-3848-3
Autor:
Dmitry V. Khakimov, Tatyana S. Pivina
Publikováno v:
New Journal of Chemistry. 47:3535-3540
Crystal packings were modeled for salts of substituted formamidines including formamidinium, guanidinium, azidoformamidinium and nitroformamidinium. The enthalpies of formation for substituted formamidines with various anions were calculated.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bfb93fdf5fc943452125fd61a579d434
https://doi.org/10.1039/d2nj06270d
https://doi.org/10.1039/d2nj06270d
Publikováno v:
Journal of Computational Chemistry. 43:778-784
Simulation of crystal structures of series 1(2)-R-1(2)H-[1,2,3]triazolo[4,5-e][1,2,3,4]tetrazine 5,7-dioxides, 1,5,7-trioxides, 4,6-dioxides and 3,4,6-trioxides was carried out using an original technique based on the method of atom-atom potentials a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::74170fc3d6755cdc12ee465f84e5cc3d
https://doi.org/10.1002/jcc.26833
https://doi.org/10.1002/jcc.26833
Publikováno v:
Russian Chemical Bulletin. 71:38-43
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3a1455949702eb72ecab64f2ee2fb661
https://doi.org/10.1007/s11172-022-3373-x
https://doi.org/10.1007/s11172-022-3373-x
Publikováno v:
CrystEngComm. 24:235-250
Using the methods of quantum chemistry and Atom-Atom potentials, the structure of benzotrifuroxan (BTF) cocrystals with nitrobenzenes (nitrobenzene, 1,2-, 1,3-, 1,4-dinitrobenzenes, 1,3,5-trinitrobenzene, hexanitrobenzene) with different ratios compo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3bf84eec0601cfa53ee07f59e17f2c5b
https://doi.org/10.1039/d1ce00977j
https://doi.org/10.1039/d1ce00977j
Autor:
Dmitry V. Khakimov, Tatyana S. Pivina
Publikováno v:
Journal of Molecular Modeling. 29
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f14aac5deee6118053f360b50999b780
https://doi.org/10.1007/s00894-023-05477-9
https://doi.org/10.1007/s00894-023-05477-9
Publikováno v:
Russian Chemical Bulletin. 70:1893-1899
The crystal structures of number of azoles were modeled using the quantum chemical and Atom-Atom potential methods. The crystal packing was carried out by the local minimization of the crystal structure in the experimental space group, for which purp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::772e64e6187990a60a16e04c3bc3a215
https://doi.org/10.1007/s11172-021-3293-1
https://doi.org/10.1007/s11172-021-3293-1
Autor:
Dmitry V. Khakimov, Tatyana S. Pivina
Based on various calculation methods, the enthalpies of formation for a number of salts of nitric and perchloric acids were estimated. Relationships between the thermochemical characteristics of salts depending on various cations are considered. Calc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bf097172ec9d854fc8b240bacf969076
https://doi.org/10.21203/rs.3.rs-2235553/v1
https://doi.org/10.21203/rs.3.rs-2235553/v1
Autor:
Dmitry V. Khakimov, Tatyana S. Pivina
Publikováno v:
The journal of physical chemistry. A. 126(31)
A new efficient method for calculating the enthalpies of salt formation is proposed. The method is based on a fundamentally new cocrystal model, consisting of a mixture of cations and anions and a "quasi-salt" of neutral components, in fact, of the s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32ef54fb7cec7f58314e672363869d9b
https://pubmed.ncbi.nlm.nih.gov/35905437
https://pubmed.ncbi.nlm.nih.gov/35905437
Publikováno v:
Russian Chemical Bulletin. 70:1080-1083
Quantum chemical calculations performed using the M06-2X/6-311+G(D) method have revealed some features of the reaction of benzene with bromine in the presence of aluminum bromide. A possibility for the formation of product of the 1,4-addition of comp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d18847775546ba41d7998a8158aca097
https://doi.org/10.1007/s11172-021-3187-2
https://doi.org/10.1007/s11172-021-3187-2