Zobrazeno 1 - 10
of 28
pro vyhledávání: '"Ya Kun Chen"'
Publikováno v:
Journal of Nanotechnology, Vol 2010 (2010)
The rich chemistry of single-walled carbon nanotubes (SWCNTs) is enhanced by substitutional doping, a process in which a single atom of the nanotube sidewall is replaced by a heteroatom. These so-called heteroatom-substituted SWCNTs (HSWCNTs) exhibit
Externí odkaz:
https://doaj.org/article/e790fb37b98f4ba6b968f69b68c87a8b
Autor:
Dong-Chun Yang, Ya-Kun Chen, Peng Zhang, Hong-Xing Zhang, Ran Jia, Roberts I. Eglitis, Chui-Peng Kong
Publikováno v:
Physica E: Low-dimensional Systems and Nanostructures. 121:114053
The effects of boron (B) and nitrogen (N) dopants on 4,12,4-graphyne have been systematically investigated with density functional theory (DFT) calculations. The charge density analysis reveals that the N dopant at the sp-site destroys the acetylenic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8d4ac2f892456265bd3bed869fbdeb14
https://doi.org/10.1016/j.physe.2020.114053
https://doi.org/10.1016/j.physe.2020.114053
Publikováno v:
Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics ISBN: 9783319745817
To save time and computer resources, we made an attempt to design reasonable yet simple structural indicators to identify weak chemical bonds, instead of performing numerous, tedious calculations of individual bond dissociation energies (BDEs) for al
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fc52980e2b3c934c8017552348d77d24
https://doi.org/10.1007/978-3-319-74582-4_3
https://doi.org/10.1007/978-3-319-74582-4_3
Publikováno v:
Asian Journal of Chemistry. 27:3173-3179
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a7e6700fd408b30176f854de7092aa35
https://doi.org/10.14233/ajchem.2015.18360
https://doi.org/10.14233/ajchem.2015.18360
Publikováno v:
The European Physical Journal D. 71
Three-dimensional potential energy surfaces (PESs) have been computed, and numerically fitted, for the ground states of C2H system, which are of importance for the smallest carbon cluster, dicarbon (C2) and dynamical study of the H–CC dissociation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::006ff1acbf5f3d7819f906a10278d7d1
https://doi.org/10.1140/epjd/e2017-80414-1
https://doi.org/10.1140/epjd/e2017-80414-1
Publikováno v:
Applied Surface Science. 499:143800
The effects of boron (B) and nitrogen (N) substitutions in 4,12,2-graphyne on its geometric structure and mechanical as well as electronic properties have been systematically investigated with the aid of density functional theory (DFT). The trend in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a3085343b32e0dbdc38f5c4ddd01a9a2
https://doi.org/10.1016/j.apsusc.2019.143800
https://doi.org/10.1016/j.apsusc.2019.143800
Publikováno v:
The Journal of Physical Chemistry C. 117:16523-16539
A first complete μSR study of the T dependences of the (reduced) muon, Aμ′(T), and proton, Ap(T), β-hyperfine coupling constants (hfcc) of the muoniated t-butyl radical is reported in the faujasitic zeolites NaY and USY, and the results are comp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1d22afb7f42f1b20f6bb731d1277cc91
https://doi.org/10.1021/jp406879t
https://doi.org/10.1021/jp406879t
Autor:
Yan Alexander Wang, Ya Kun Chen
Publikováno v:
Quantum Systems in Physics, Chemistry, and Biology ISBN: 9783319502540
Borrowing ideas from Hess’s law in thermodynamics and the holographic electron density theorem, we have proposed two novel population analyses based on ionic partition of overlap distributions (IPOD). The IPOD population analyses combine the concep
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c253580e88759a60cd3296e04ca92bd2
https://doi.org/10.1007/978-3-319-50255-7_4
https://doi.org/10.1007/978-3-319-50255-7_4
Autor:
Yan Alexander Wang, Ya Kun Chen
Publikováno v:
Journal of Chemical Theory and Computation. 7:3045-3048
Following our recent paper on linear-expansion shooting techniques (LIST) [Wang, Y. A.; Yam, C. Y.; Chen, Y. K.; Chen, G. H. J. Chem. Phys.2011, 134, 241103], in which the direct approach (LISTd) and the indirect approach (LISTi) were proposed to acc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ecaaa2921d48f15af548b58acd1f12bd
https://doi.org/10.1021/ct2004512
https://doi.org/10.1021/ct2004512
Publikováno v:
The Journal of Physical Chemistry C. 115:9306-9311
We have studied single-walled carbon nanotubes (SWCNTs) doped with transition metal (TM) atoms with both exo and endo doping configurations. The electronic and geometric properties of these TM-doped SWCNTs were calculated within density functional th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::03eafbf23b2f01a506d014b549022203
https://doi.org/10.1021/jp909490v
https://doi.org/10.1021/jp909490v