Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Attila-Zsolt Kun"'
Autor:
Cristina Teodora Dobrota, Alexandra-Diana Florea, Csaba-Pal Racz, Gheorghe Tomoaia, Olga Soritau, Alexandra Avram, Horea-Rares-Ciprian Benea, Cristina Lavinia Rosoiu, Aurora Mocanu, Sorin Riga, Attila-Zsolt Kun, Maria Tomoaia-Cotisel
Publikováno v:
Materials, Vol 17, Iss 9, p 2038 (2024)
To address tooth enamel demineralization resulting from factors such as acid erosion, abrasion, and chronic illness treatments, it is important to develop effective daily dental care products promoting enamel preservation and surface remineralization
Externí odkaz:
https://doaj.org/article/bbad5ae1a82446b7929d423a23adf26d
Publikováno v:
Acta Crystallographica Section E, Vol 65, Iss 5, Pp m579-m579 (2009)
In the title compound, [Zn(C7H7N4O2)2(C4H13N3)]·2H2O, the ZnII ion is pentacoordinated by three N atoms of the diethylenetriamine ligand and one N atom of each of the two theophyllinate anions in a distorted trigonal-bipyramidal geometry. The Zn—N
Externí odkaz:
https://doaj.org/article/1ccc55491c124401ba7625ec2356decf
Publikováno v:
New Journal of Chemistry. 44:16977-16984
Structures of the slightly hypoelectronic 14-vertex species Cp2M2B12H12 (M = Rh, Ir) and Cp2M′2C2B10H12 (M′ = Ru, Os) with 28 Wadean skeletal electrons, including the experimentally known Cp*2Ru2C2B10H12, have been optimized by density functional
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f32f383c8e0f1f8425a687b494a95576
https://doi.org/10.1039/d0nj03572f
https://doi.org/10.1039/d0nj03572f
Publikováno v:
Structure and Bonding ISBN: 9783030848620
Deviation from the most spherical closo deltahedral geometry can occur in metallaboranes and metallacarbaboranes because of the energetic preference of transition metal moieties for higher degree vertices than boron and/or carbon. The isocloso struct
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e88dfb20800539486c3326daa96d1150
https://doi.org/10.1007/430_2021_83
https://doi.org/10.1007/430_2021_83
Publikováno v:
Studia Universitatis Babeș-Bolyai Chemia. 62:211-220
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::67ded7487ea3c44e3393a46dcffc44ff
https://doi.org/10.24193/subbchem.2017.4.18
https://doi.org/10.24193/subbchem.2017.4.18
Publikováno v:
Inorganic Chemistry. 56:11059-11065
The chromadicarbaboranes CpCrC2Bn–3Hn–1 (8 ≤ n ≤ 12) are of interest in providing stable paramagnetic deltahedral metallaboranes among which the 12-vertex CpCrC2B9H11 has been synthesized by Hawthorne and co-workers. Density functional theory
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b971b3b7179bbded776e5e60999b1970
https://doi.org/10.1021/acs.inorgchem.7b01422
https://doi.org/10.1021/acs.inorgchem.7b01422
Publikováno v:
Inorganic Chemistry. 56:351-358
The structures and energetics of the dimetallaboranes Cp2M2Bn–2Hn–2 (n = 8, 9, 10, 11, 12; M = Co, Rh, Ir; Cp = η5-C5H5) were studied using density functional theory. The lowest energy Cp2M2B6H6 and Cp2M2B7H7 structures are chiral C2 structures
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c67442e6a2424a93c2913c12a72cae25
https://doi.org/10.1021/acs.inorgchem.6b02281
https://doi.org/10.1021/acs.inorgchem.6b02281
Publikováno v:
Inorganic chemistry. 58(6)
The dichromadicarbaboranes Cp2Cr2C2B n-4H n-2 ( n = 8-12) related to the icosahedral structure reported in 1983 by Stone and co-workers and formulated by them as Cp2Cr2C2B8H10 have been investigated using density functional theory. In most cases, the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::54cfbd40726aa23a789cebd6e1150cc6
https://pubmed.ncbi.nlm.nih.gov/30821466
https://pubmed.ncbi.nlm.nih.gov/30821466
Publikováno v:
Polyhedron. 110:31-36
The lowest energy structures of the dinickelaboranes Cp 2 Ni 2 B n −2 H n −2 ( n = 8–12) are found by density functional theory to be the most spherical closo deltahedra similar to those of the isoelectronic dicarbaboranes C 2 B n − 2 H n . T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77661ee88b8edb85b6c6a1968e3d2bb8
https://doi.org/10.1016/j.poly.2016.02.016
https://doi.org/10.1016/j.poly.2016.02.016
Publikováno v:
Journal of Molecular Modeling. 19:193-203
Geometry optimization results are reported for secondary structural elements of small proteins and polypeptides. Emphasis is placed on how well molecular mechanics as well as semiempirical, ab initio, and density functional methods describe α-helica
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f6e7600d676bda675f11678975247587
https://doi.org/10.1007/s00894-012-1531-z
https://doi.org/10.1007/s00894-012-1531-z