Zobrazeno 1 - 10
of 41
pro vyhledávání: '"Qi-Ying Xia"'
Publikováno v:
ACS Omega, Vol 5, Iss 36, Pp 23491-23496 (2020)
Externí odkaz:
https://doaj.org/article/60f849e429604458aa3fc5d4d138a28a
Publikováno v:
Journal of Chemistry, Vol 2020 (2020)
Potential energy surface scanning for UC, UN, and UH was performed by configuration interaction (CI), coupled cluster singles and doubles (CCSD) excitation, quadratic configuration interaction (QCISD (T)), and density functional theory PBE1 (DFT-PBE1
Externí odkaz:
https://doaj.org/article/e497f35f32b74161bfca77bf74607aaf
Publikováno v:
Journal of Chemistry, Vol 2020 (2020)
The structural, relative stability, electronic, IR vibrational, and thermodynamic properties of asymmetric clusters (CH3FBN3)n (n = 1–6) are systematically investigated using density functional theory (DFT) method. Results show that clusters (CH3FB
Externí odkaz:
https://doaj.org/article/2f273da0a8ef4ac6a8398321e3f9bdae
Publikováno v:
Molecules, Vol 24, Iss 17, p 3134 (2019)
On the basis of thieno(3,2-b)thiophene and dithieno[3,2-b:2′,3′-d]thiophene (T2 and T3 moieties) as π-linker, the A, D and S series dyes were designed to investigate the effect of the introducing N+ as an “electron trap” into T2 and T3 on th
Externí odkaz:
https://doaj.org/article/7b1e21ea6aa84ac0a8626a43ceb8f7cc
Publikováno v:
Journal of the Serbian Chemical Society. 2021, Vol. 86 Issue 2, p171-180. 10p.
Publikováno v:
ACS Omega
ACS Omega, Vol 5, Iss 36, Pp 23491-23496 (2020)
ACS Omega, Vol 5, Iss 36, Pp 23491-23496 (2020)
The effects of anchoring groups on triarylamine-based p-type dyes were studied by substituting the strong electron-withdrawing carboxyl group with the weak electron-withdrawing pyridyl and the electron-rich catechol groups. Judged by the index t, the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9e187b83b15fd7fcf02ca3633b7b11db
https://doi.org/10.1021/acsomega.0c03522
https://doi.org/10.1021/acsomega.0c03522
Publikováno v:
Molecular Simulation. 46:128-135
Six p-type dyes with D-π-A structures were designed, and their molecular structures and electronic properties were studied by the density functional theory and the time-dependent density functional...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::40605d3f5bc72e1bc02f8f2505e1166c
https://doi.org/10.1080/08927022.2019.1679808
https://doi.org/10.1080/08927022.2019.1679808
Publikováno v:
Structural Chemistry. 30:1015-1022
Most conventional high energetic molecules contain nitro group that endows them with high sensitivities. To overcome this disadvantage, 11 novel bistetrazole-diolated anions were designed by inserting different bridges into the dihydroxylammonium 5,5
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cb1b719f26e463d4bb694e1c7b63bda5
https://doi.org/10.1007/s11224-018-1255-5
https://doi.org/10.1007/s11224-018-1255-5
Publikováno v:
RSC advances. 10(18)
Based on triphenylamine as an electron donor and thiophene as a π-linker, Series P and A p-type sensitizers were designed to investigate the effects of the different acceptors on the properties of the sensitizers. The optimized molecular structures,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::72e1e86945bd0a78165135656b95d048
https://pubmed.ncbi.nlm.nih.gov/35492948
https://pubmed.ncbi.nlm.nih.gov/35492948
Publikováno v:
Science of Advanced Materials. 10:1615-1622
In order to search single-source precursors (SSP) for InN material, the structures, relative stabilities, and electronic properties of small asymmetric clusters (HBrInN3)n (n = 1–6) are systematically investigated at the B3LYP level. The optimized
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3659a6bc7cf67632f3417df6d6fc82e8
https://doi.org/10.1166/sam.2018.3364
https://doi.org/10.1166/sam.2018.3364