Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Dinara N. Sagatova"'
Publikováno v:
Symmetry, Vol 15, Iss 2, p 421 (2023)
Based on the density functional theory and crystal structure prediction approaches, we found a novel high-pressure structure of Fe2CO4-P1¯. It is characterized by the presence of ethane-like O3C–CO3 groups or so-called orthooxalate groups. The for
Externí odkaz:
https://doaj.org/article/f1b608c5d7724d4f8d4c216310ee8410
γ-BaB2O4: High-Pressure High-Temperature Polymorph of Barium Borate with Edge-Sharing BO4 Tetrahedra
Autor:
Tatyana B. Bekker, Ivan V. Podborodnikov, Nursultan E. Sagatov, Anton Shatskiy, Sergey Rashchenko, Dinara N. Sagatova, Alexey Davydov, Konstantin D. Litasov
Publikováno v:
Inorganic Chemistry. 61:2340-2350
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ff8fdeebe1dd15e82c66c173f6a1f38b
https://doi.org/10.1021/acs.inorgchem.1c03760
https://doi.org/10.1021/acs.inorgchem.1c03760
Publikováno v:
Physical Chemistry Chemical Physics. 24:23578-23586
Using ab initio crystal structure prediction technique, we reveal novel structure of CaC2O5, Ca-pyrocarbonate with symmetry Cc, which stabilizes at 10 GPa. This structure is characterized by the isolated [C2O5] groups formed by polymerization of two
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::181c8d501ddf8e713cadb6f6887df877
https://doi.org/10.1039/d2cp01748b
https://doi.org/10.1039/d2cp01748b
Autor:
Dinara N. Sagatova, Konstantin D. Litasov, Pavel N. Gavryushkin, Maksim V. Banaev, Nursultan Sagatov
Publikováno v:
Crystal Growth & Design. 21:6744-6751
In the present work, based on the density functional theory and crystal structure prediction algorithms, we found novel structures of alkali metal orthocarbonates Li4CO4-C2/c, Na4CO4-C2/c, and K4CO...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3cef1977d8b19b14c4997a9b4946882f
https://doi.org/10.1021/acs.cgd.1c00652
https://doi.org/10.1021/acs.cgd.1c00652
Publikováno v:
Crystal Growth & Design. 21:6101-6109
Based on ab initio calculations within the density functional theory and crystal structure prediction algorithms, the structure and stability of iron–nitrogen compounds in the pressure range of 100...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dcc00f42dbbe3a6905975bffa6e5ce15
https://doi.org/10.1021/acs.cgd.1c00432
https://doi.org/10.1021/acs.cgd.1c00432
Publikováno v:
ACS Earth and Space Chemistry. 5:1948-1957
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9559da245b81f1fa08521b3fe2dfa30a
https://doi.org/10.1021/acsearthspacechem.1c00084
https://doi.org/10.1021/acsearthspacechem.1c00084
Publikováno v:
ChemistrySelect. 7
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::49a8cff710d184dbe568b575d83f5f50
https://doi.org/10.1002/slct.202201940
https://doi.org/10.1002/slct.202201940
Autor:
Anton Shatskiy, Dinara N. Sagatova, Nursultan Sagatov, Pavel N. Gavryushkin, Konstantin D. Litasov
Publikováno v:
ACS Earth and Space Chemistry. 5:1709-1715
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b9c262048cb925442bb7f918c5092b30
https://doi.org/10.1021/acsearthspacechem.1c00065
https://doi.org/10.1021/acsearthspacechem.1c00065
Publikováno v:
Crystal Growth & Design. 21:2986-2992
Orthocarbonates of alkaline earth metals are the newly discovered class of compounds stabilized at high pressures. Mg-orthocarbonates are the potential carbon host phases, transferring oxidized car...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ecd0b7b03b4e6651439a4e0f14d00fd1
https://doi.org/10.1021/acs.cgd.1c00140
https://doi.org/10.1021/acs.cgd.1c00140
Autor:
A.U. Abuova, Dinara N. Sagatova, Nursultan Sagatov, F U Abuova, Konstantin D. Litasov, Pavel N. Gavryushkin
Publikováno v:
RSC Advances. 11:33781-33787
Based on density functional theory and the crystal structure prediction methods, USPEX and AIRSS, stable intermediate compounds in the Ni–X (X = B, C, and N) systems and their structures were determined in the pressure range of 0–400 GPa. It was
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b6c6303a7f188237a85c03cb76d7d252
https://doi.org/10.1039/d1ra06160g
https://doi.org/10.1039/d1ra06160g