Abstract：
:The aim of the present work entitled electronic structure of PVA-PEG-Y2O3 (54 atom) is to present a theoretical study based on the hybrid function of three parameters Lee-Yang-Parr B3LYP of the density functional theory "DFT" quantum mechanical approach together with LanL2DZ basis sets for optoelectronics applications. The geometric properties included improving geometric optimization (bonds and angles), as electronics properties include ionization potential, electron affinity, chemical hardness, chemical softness, electronegativity, total energy, cohesive energy, energy gap, electrophilicity, and density states, in addition to the spectral properties that involved IR, Raman, and UV-Visible. The results showed that the LanL2DZ basis sets are efficient strongly suggested for heavy metals and give good relax for the structure. The results state that the yttrium oxide has low LUMO-HOMO energy gap, and they have more biological activity ratios. The obtained results indicated that the PVA-PEG-Y2O3 can be used in different fields for electronics and photonics applications such as sensors, transistors, diodes, solar cell, electronic gates, and lasers.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Ahmed H,Hashim Adoi
10.1007/s00894-020-04479-1subject
Has Abstractpub_date
2020-07-20 00:00:00pages
210issue
8eissn
1610-2940issn
0948-5023pii
10.1007/s00894-020-04479-1journal_volume
26pub_type
杂志文章abstract：:The contribution of folic acid (FA)-tryptophan interactions to FA-protein association was investigated in the context of using FA as a drug carrier in protein delivery systems. Bovine serum albumin (BSA) and indolicidin were used as model proteins in the study. The FA-BSA complex was characterized by using the Bradfor...
journal_title：Journal of molecular modeling
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pub_type： 杂志文章
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-020-04489-z
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
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更新日期：2017-04-01 00:00:00
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pub_type： 杂志文章
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更新日期：2016-04-01 00:00:00
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doi：10.1007/s00894-016-2969-1
更新日期：2016-05-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-018-3682-z
更新日期：2018-06-14 00:00:00
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pub_type： 杂志文章
doi：10.1007/s00894-008-0331-y
更新日期：2008-10-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-014-2532-x
更新日期：2014-12-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-009-0567-1
更新日期：2010-03-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-012-1600-3
更新日期：2013-05-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-016-3063-4
更新日期：2016-08-01 00:00:00
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pub_type： 杂志文章
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更新日期：2009-05-01 00:00:00
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更新日期：2004-08-01 00:00:00
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更新日期：2009-09-01 00:00:00
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更新日期：2017-04-01 00:00:00
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更新日期：2019-02-09 00:00:00
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pub_type： 杂志文章
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pub_type： 杂志文章
doi：10.1007/s00894-012-1433-0
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