Zobrazeno 1 - 10
of 31
pro vyhledávání: '"Ortiz, Yenni P."'
Autor:
Stegmann, Thomas, Franco-Villafañe, John A., Ortiz, Yenni P., Deffner, Michael, Herrmann, Carmen, Kuhl, Ulrich, Mortessagne, Fabrice, Leyvraz, Francois, Seligman, Thomas H.
Publikováno v:
Phys. Rev. B 102, 075405 (2020)
The local current flow through three small aromatic carbon molecules, namely benzene, naphthalene and anthracene, is studied. Applying density functional theory and the non-equilibrium Green's function method for transport, we demonstrate that pronou
Externí odkaz:
http://arxiv.org/abs/2001.07796
The effect of increased electron-density (from adsorbed Li atoms) in polyacenes and in nano-ribbons with zig-zag edge is discussed in terms of resonance theoretical considerations and in terms edge-localized frontier molecular orbitals. The argumenta
Externí odkaz:
http://arxiv.org/abs/1603.09308
Publikováno v:
Chemical Physics Letters 684:86 (2017)
We study effects of different configurations of adsorbates on the vibrational modes as well as symmetries of polyacenes and poly-p-phenylenes focusing on lithium atom adsorption. We found that the spectra of the vibrational modes distinguish the diff
Externí odkaz:
http://arxiv.org/abs/1601.08159
Autor:
Stegmann, Thomas, Franco-Villafañe, John A., Ortiz, Yenni P., Kuhl, Ulrich, Mortessagne, Fabrice, Seligman, Thomas H.
Publikováno v:
Phys. Lett. A 381:24 (2017)
A novel approach to investigate the electron transport of cis- and trans-polyacetylene chains in the single-electron approximation is presented by using microwave emulation measurements and tight-binding calculations. In the emulation we take into ac
Externí odkaz:
http://arxiv.org/abs/1601.07491
Publikováno v:
Int J. Quantum Chemistry, 116:113-122 (2016)
Diamondoids are hydrocarbons having a carbon scaffold comprised from polymer-like composites of adamantane cages. The present paper describes computed total energies and "SWB-tension" energies (often referred to as "strain" energies) for species havi
Externí odkaz:
http://arxiv.org/abs/1508.02249
Autor:
Ortiz, Yenni P., Seligman, Thomas H.
Publikováno v:
AIP Proceedings, vol 1323, pp 257-264, 2010
We show that adsorption of one lithium atom to a polyacenes, i.e. chains of linearly fused benzene rings, will cause this chain to be slightly deformed. If we adsorb a second identical atom on the opposite side of the same ring, this deformation is d
Externí odkaz:
http://arxiv.org/abs/1010.1492
Publikováno v:
In Chemical Physics Letters 16 September 2017 684:86-90
Akademický článek
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Autor:
Klein, Douglas J.1 (AUTHOR), Ortiz, Yenni P.2 (AUTHOR), Bytautas, Laimutis3 (AUTHOR) lbytautas@gc.edu
Publikováno v:
International Journal of Quantum Chemistry. Nov2020, Vol. 120 Issue 22, p1-20. 20p.
Autor:
Balaban, Alexandru T.1 balabana@tamug.edu, Ortiz, Yenni P.1, Klein, Douglas J.1, Bhattacharya, Debojit1
Publikováno v:
Croatica Chemica Acta. Dec2016, Vol. 89 Issue 4, p463-470. 8p.