Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Saira Sajjad"'
Autor:
Erli Lu, Saira Sajjad, Victoria E. J. Berryman, Ashley J. Wooles, Nikolas Kaltsoyannis, Stephen T. Liddle
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-10 (2019)
In actinide chemistry, a longstanding bonding model describes metal-ligand binding using 6d-orbitals, with the 5f-orbitals remaining non-bonding. Here the authors explore the inverse-trans-influence — a case where the model breaks down — finding
Externí odkaz:
https://doaj.org/article/67caa517e6ee41fea7114dc4bd016540
Publikováno v:
Journal of molecular graphicsmodelling. 100
Alkaline earthide is a well-known class of the excess electron compounds with potential applications as NLO materials. In this study, all-cis-1,2,3,4,5,6-hexafluor-ocyclohexane C6H6F6 (1), a high polarized complexant having the largest dipole moment
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0fdb9a946fbcdf5e8333f7c4018ef17a
https://pubmed.ncbi.nlm.nih.gov/32659631
https://pubmed.ncbi.nlm.nih.gov/32659631
Publikováno v:
Journal of molecular graphicsmodelling. 101
Both exohedral and endohedral complexes of second row elements doped X
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::ca3bcad5164d0fed3d915854bc05d1c5
https://pubmed.ncbi.nlm.nih.gov/32971489
https://pubmed.ncbi.nlm.nih.gov/32971489
Publikováno v:
Solid State Sciences. 86:60-68
Geometric, thermodynamic and electronic properties of cationic scandium clusters are studied. Geometric optimizations and stable spin states of Sc2+ are assessed on high level ab-initio coupled cluster method CCSD(T) with different dunning correlatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d45a1f53ef365e034107b7e66f42c5f0
https://doi.org/10.1016/j.solidstatesciences.2018.10.002
https://doi.org/10.1016/j.solidstatesciences.2018.10.002
Publikováno v:
Journal of Molecular Structure. 1142:139-147
Geometries and most stable spin states of Sc 2 and Sc 3 are studied through coupled cluster CCSD(T) calculations. The CCSD(T) calculations at dunning series basis sets (aug-cc-pVDZ, aug-cc-pVTZ and aug-cc-pVQZ) have been performed in order to analyze
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::028b94a852421a40a5bc7c4886b98e4e
https://doi.org/10.1016/j.molstruc.2017.04.046
https://doi.org/10.1016/j.molstruc.2017.04.046
Publikováno v:
Journal of Organometallic Chemistry. 808:78-86
Acceleration of the electrocyclization of 1,3,5-hexatriene to 1,3-cyclohexadiene through early transition metal catalysis is investigated through quantum mechanical methods. The reaction proceeds in a non-pericyclic fashion involving two fundamental
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ab509b429230434f76538d97cd611982
https://doi.org/10.1016/j.jorganchem.2016.02.017
https://doi.org/10.1016/j.jorganchem.2016.02.017
Publikováno v:
Computational and Theoretical Chemistry. 1163:112511
Clusters are aggregates or assemblies of atoms and have properties intermediate between bulk and molecules. Among transition metals, the studies regarding scandium clusters and in particular anionic scandium clusters are very scarce. Herein, geometri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::22782003705a849aac0807e5900a2e3f
https://doi.org/10.1016/j.comptc.2019.112511
https://doi.org/10.1016/j.comptc.2019.112511