Zobrazeno 1 - 10
of 82
pro vyhledávání: '"Zhi-Yuan Geng"'
Publikováno v:
Journal of Molecular Modeling. 26
The mechanism of C-H bond activation of ethane was catalyzed by palladium halide cations (PdX+ (X = F, Cl, Br, H, and CH3)), which was investigated using density functional theory (DFT) at B3LYP level. The reaction mechanism was taken into account in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9170ba82e747e323eaf9900811ffc3ec
https://doi.org/10.1007/s00894-020-04357-w
https://doi.org/10.1007/s00894-020-04357-w
Publikováno v:
Journal of molecular modeling. 26(5)
The mechanism of C-H bond activation of ethane was catalyzed by palladium halide cations (PdX
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::c505d1673b7df17ec29cf12ffaa4e07c
https://pubmed.ncbi.nlm.nih.gov/32246290
https://pubmed.ncbi.nlm.nih.gov/32246290
Publikováno v:
Computational and Theoretical Chemistry. 1142:15-20
This work investigated the adsorption of Eosin Y (EY) on the surface of Ru4 and Pt4 clusters and the UV–vis adsorption of EY by the DFT and TD-DFT method, respectively. The relationship of adsorption action, adsorption energy and hydrogen productio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4047d7ca854f5fc19271f5e3907db153
https://doi.org/10.1016/j.comptc.2018.08.019
https://doi.org/10.1016/j.comptc.2018.08.019
Publikováno v:
Computational and Theoretical Chemistry. 1139:55-62
Allyl alcohol could provide an interesting model for chemocontrol in transition metal-catalyzed insertion of carbenoid into O H bond and olefin cyclopropanation. The chemoselectivity of PtCl2- and PtCl4-catalyzed (compared to Rh and Cu) reactions bet
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ae2922d030c8773d48bd71b55ea87b27
https://doi.org/10.1016/j.comptc.2018.07.002
https://doi.org/10.1016/j.comptc.2018.07.002
Publikováno v:
Computational and Theoretical Chemistry. 1129:48-56
The first thorough theoretical mechanism analysis of heteronuclear bimetallic cation NiAl+ with cyclohexane has been investigated on singlet and triplet potential energy surfaces (PESs) by using density functional theory. Our calculated results show
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c44fa986d2b0af675ddc62f9af11c3d1
https://doi.org/10.1016/j.comptc.2018.02.015
https://doi.org/10.1016/j.comptc.2018.02.015
Publikováno v:
Computational and Theoretical Chemistry. 1117:12-19
In this paper, the reaction mechanism for N 2 O with CO on the surface of Ni 5 cluster was investigated by the B3LYP method of density functional theory (DFT). Ni atom of various species was calculated using B3LYP/ LANL2DZ basis set, and C, N, O atom
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8ef6cf11b9005c65216bb8653b3f08d6
https://doi.org/10.1016/j.comptc.2017.07.015
https://doi.org/10.1016/j.comptc.2017.07.015
Publikováno v:
The journal of physical chemistry. A. 123(48)
Heterometallic cations NiCu+ and CoNi+ can easily induce triple dehydrogenation of cyclohexane with high yield, and monometallic cations Ni+ and Co+ only give rise to double dehydrogenation with low yield. Reaction mechanisms of the six C-H bond acti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb8357eef9cf9b803ab4e0a0d680803d
https://pubmed.ncbi.nlm.nih.gov/31693370
https://pubmed.ncbi.nlm.nih.gov/31693370
Publikováno v:
Materials Chemistry and Physics. 181:284-294
A novel organic dye with 2D-A structure has been designed and calculated whereby density functional theory (DFT) and time-dependent density functional theory (TD-DFT) for dye-sensitized solar cells. The double-donor branched dye which was consisted o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b3489b77938eab343472e4694661306e
https://doi.org/10.1016/j.matchemphys.2016.06.060
https://doi.org/10.1016/j.matchemphys.2016.06.060
Publikováno v:
Canadian Journal of Chemistry. 94:794-801
Two series of dyes have been designed and theoretically characterized through density functional theory and time-dependent density functional theory to systematically explore the structure–property relationship of dyes with D–A–π–A architect
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::560793a26ea228e23190fe41dad578e9
https://doi.org/10.1139/cjc-2016-0156
https://doi.org/10.1139/cjc-2016-0156
Publikováno v:
Computational and Theoretical Chemistry. 1090:203-213
The mechanism of Ti2+ catalyzed cyclohexane dehydrogenation had been studied at the B3LYP level of density functional theory (DFT). The first molecular dehydrogenation products were [Ti2(C6H10)]+ and H2, this process proceeded quite facile. After the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::435e196fd81a64c00d88725c65b28ab6
https://doi.org/10.1016/j.comptc.2016.06.022
https://doi.org/10.1016/j.comptc.2016.06.022