Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Hong-Man Ma"'
Publikováno v:
Theoretical Chemistry Accounts. 141
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::56a8e3be0cfefef3cda1b9881e5cc496
https://doi.org/10.1007/s00214-022-02881-x
https://doi.org/10.1007/s00214-022-02881-x
Publikováno v:
The Journal of Physical Chemistry A. 124:4440-4444
A chiral molecule with octahedral symmetry, Re6C32, has been identified using first-principles calculations. It is a hollow cage with the shape of Catalan pentagonal icositetrahedron. The calculate...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c1d2c9cc75c4dec7884421cd081af015
https://doi.org/10.1021/acs.jpca.0c02474
https://doi.org/10.1021/acs.jpca.0c02474
Publikováno v:
The Journal of Physical Chemistry C. 124:425-429
A stable hollow cage, which contains 42 gold atoms and 20 nitrogen atoms, has been investigated using first-principles studies. This Au42N20 cage has an Ih group symmetry and a shape like Catalan d...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::84f05d6d34c70f1fb78c634f5bd652b7
https://doi.org/10.1021/acs.jpcc.9b08443
https://doi.org/10.1021/acs.jpcc.9b08443
Publikováno v:
Computational Materials Science. 213:111677
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4e96e7d9ea08f51bb06164a3e64bc22b
https://doi.org/10.1016/j.commatsci.2022.111677
https://doi.org/10.1016/j.commatsci.2022.111677
Publikováno v:
The Journal of Physical Chemistry C. 123:17639-17643
A stable core–shell Mg20B24 structure has been constructed and investigated using first-principles calculations. This molecule consists of a boron icosahedron core with an Ih symmetry and a pentaki...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8c45fd47338a085f30167658d79ab39b
https://doi.org/10.1021/acs.jpcc.8b12141
https://doi.org/10.1021/acs.jpcc.8b12141
Publikováno v:
The journal of physical chemistry. A. 124(22)
A chiral molecule with octahedral symmetry, Re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::5eced4bdc84f923dd2ecf714eea77ee2
https://pubmed.ncbi.nlm.nih.gov/32374997
https://pubmed.ncbi.nlm.nih.gov/32374997
Publikováno v:
Scientific Reports, Vol 8, Iss 1, Pp 1-8 (2018)
A stable T h -symmetry Ti12C68 cage was systemically investigated using density functional theory. The structure of Ti12C68 is a hollow cage with twelve TiC13 subunit of three pentagons and one hexagon. The calculated frequencies are in the range 95.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b5b2f58ae3e0c1d96624ebe4d9a63e88
http://link.springer.com/article/10.1038/s41598-018-22381-y
http://link.springer.com/article/10.1038/s41598-018-22381-y
Publikováno v:
Chemical Physics Letters. 660:238-243
A two-dimensional tetragonal scandium carbide monolayer sheet has been constructed and studied using density functional theory. The results show that the scandium carbide sheet is stable and exhibits a novel tetracoordinated quasiplanar structure, as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0570c7d752f0363759051b4b57bfd721
https://doi.org/10.1016/j.cplett.2016.08.034
https://doi.org/10.1016/j.cplett.2016.08.034
Publikováno v:
Nanoscale. 8:11441-11444
Since the discovery of the fullerene C60, many very interesting structures have been proposed, such as Ti8C12, Au20, Au32, Au42, TM@Sin, Eu@Si20, B80, and B_{40}^{-/0}. Here, an exceptionally stable hollow cage containing 20 scandiums and 60 carbons
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2e1341a6df0ed4ef216614664ba4e3e5
https://doi.org/10.1039/c5nr07784b
https://doi.org/10.1039/c5nr07784b
Publikováno v:
Scientific Reports
A stable Th-symmetry Ti12C68 cage was systemically investigated using density functional theory. The structure of Ti12C68 is a hollow cage with twelve TiC13 subunit of three pentagons and one hexagon. The calculated frequencies are in the range 95.1
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::001ec2ac70df4657083e9258e5471134
https://pubmed.ncbi.nlm.nih.gov/29520030
https://pubmed.ncbi.nlm.nih.gov/29520030