Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Yavar T. Azar"'
Publikováno v:
Journal of molecular modeling. 28(6)
Density functional theory (DFT) calculations were applied to study the ability of B
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c0b7f3d017c9bc8c7016324d7360c398
https://pubmed.ncbi.nlm.nih.gov/35554690
https://pubmed.ncbi.nlm.nih.gov/35554690
Autor:
Kwang Hyok Jong, Saul T. E. Jones, Amberley D. Stephens, Yavar T. Azar, Ali Hassanali, Luca Grisanti, Dan Credgington, Gabriele S. Kaminski Schierle
Publikováno v:
Physical Chemistry Chemical Physics. 21:23931-23942
There is a growing body of experimental work showing that protein aggregates associated with amyloid fibrils feature intrinsic fluorescence. In order to understand the microscopic origin of this behavior observed in non-aromatic aggregates of peptide
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50c6190d3081c07f6c393050cc4050ff
https://doi.org/10.1039/c9cp04648h
https://doi.org/10.1039/c9cp04648h
Publikováno v:
Bioelectrochemistry (Amsterdam, Netherlands). 138
In this paper, we present a computational study investigating the electronic properties of DNA nucleobases (Adenine, Guanine, Cytosine and Thymine) on χ 3 borophene using a combination of density functional theory (DFT) and non-equilibrium Green’s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ed364b4ad68cd7a37126879d21282d0b
https://pubmed.ncbi.nlm.nih.gov/33360587
https://pubmed.ncbi.nlm.nih.gov/33360587
Autor:
M. Janbazi, Khashayar Ghandi, Muhammad Shadman Lakmehsari, Farhood Ziaie, Yavar T. Azar, Chérif F. Matta
Publikováno v:
International Journal of Quantum Chemistry. 120
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f7eba57c005416d837efb8dffe0219c9
https://doi.org/10.1002/qua.26211
https://doi.org/10.1002/qua.26211
Publikováno v:
Physical Review B. 101
It is demonstrated that supervised machine learning of local environments of the atoms in a molecule can be very effectively combined with the density functional-based tight-binding method to provide a fast and size-extensive scheme for electronic st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5d03e93dbeac1f0eeea5c35a37cb9216
https://doi.org/10.1103/physrevb.101.115132
https://doi.org/10.1103/physrevb.101.115132
Autor:
Zahra Hajiahmadi, Yavar T. Azar
Publikováno v:
Surfaces and Interfaces. 28:101695
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3df569fe067e6bb2d4e8236ccc96b590
https://doi.org/10.1016/j.surfin.2021.101695
https://doi.org/10.1016/j.surfin.2021.101695
Publikováno v:
Current Applied Physics. 18:1122-1133
We have designed zinc dithiaporphyrin structures based on donor–π-acceptor (D-π-A) strategy and studied their optoelectronic properties as sensitizer for dye sensitized solar cells (DSSC) applications. The geometries, HOMO-LUMO energy gap, electr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::26b339c6cd0d4aecc2d4094137eca10b
https://doi.org/10.1016/j.cap.2018.06.011
https://doi.org/10.1016/j.cap.2018.06.011
Publikováno v:
Molecular Physics. 116:1795-1803
EPR (electron paramagnetic resonance) response for a wide range of possible alanine radicals has been analysed employing quantum chemical methods. The strong correlation between geometry and EPR parameter structure of these radicals has been shown in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::957d5cf15c4097efadb5bb306b38f7e1
https://doi.org/10.1080/00268976.2018.1456684
https://doi.org/10.1080/00268976.2018.1456684
Publikováno v:
Diamond and Related Materials. 82:1-6
Using the first-principles periodic boundary density functional theory along with the Grimme function, this study investigated the vacancy formation in the neck area of a 3-D pillared graphene structure. Three different possible configurations of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c5fe717bbf981b56cfd4c3b855a5435a
https://doi.org/10.1016/j.diamond.2017.12.015
https://doi.org/10.1016/j.diamond.2017.12.015