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Article
Open AccessTheoretical study on the structure, spectroscopic, and current–voltage behavior of 11-Cis and Trans retinal isomers in rhodopsin
In this study, the electronic transport properties of 11-Cis and Trans retinal, components of rhodopsin, were investigated as optical molecular switches using the nonequilibrium Green’s function (NEGF) formalism ...
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Article
Open AccessDFT study on CO2 capture using boron, nitrogen, and phosphorus-doped C20 in the presence of an electric field
Burning fossil fuels emits a significant amount of \(\hbox {CO}_{2}\) CO ...
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Article
Open AccessIonome map** and amino acid metabolome profiling of Phaseolus vulgaris L. seeds imbibed with computationally informed phytoengineered copper sulphide nanoparticles
This study reports the effects of a computationally informed and avocado-seed mediated Phyto engineered CuS nanoparticles as fertilizing agent on the ionome and amino acid metabolome of Pinto bean seeds using ...
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Article
The effect of alkyl substituents in the β-side on the conformation, molecular structure, and copper-oxygen bond strength of bis(β-diketonato)copper(II) complexes by DFT results and experimental vibrational and UV spectra
The conformation, geometry, and relative energies of bis (2,6-dimethylheptane-3,5-dionato)copper(II), (Cu(DIMHD)2), and bis (5,5-dimethylhexane-2,4-dionato)copper(II), Cu(DMHD)2 have been assayed through using ca...
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Article
Open AccessTheoretical study of chemical reactivity descriptors of some repurposed drugs for COVID-19
This study focuses on computational studies of chemical reactivity descriptors of some proposed drugs for COVID-19. Density functional theory calculations were used to optimize the structure and investigate th...
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Article
ICSSDOM: irrigation conveyance system simulation delivery optimization model
Water delivery modeling in the irrigation networks needs hydrodynamic simulation with a suitable model similar to the ICSS (irrigation conveyance system simulation). Also, fairly water delivery needs an optimi...
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Article
ANN-Based LUBE Model for Interval Prediction of Compressive Strength of Concrete
This study uses ANN-based lower upper bound estimation (LUBE) method for construction of prediction intervals (PIs) at different confidence levels (CL) for the compressive strength of concrete for the first ti...
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Article
Open AccessFirst principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles
From the first month of the COVID-19 pandemic, the potential antiviral properties of hydroxychloroquine (HCQ) and chloroquine (CQ) against SARS-CoV-2 suggested that these drugs could be the appropriate therape...
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Article
First principle study of silver nanoparticle interactions with antimalarial drugs extracted from Artemisia annua plant
Silver nanoparticles have a great potential in a broad range of applications such as drug-delivery carriers because of their antiviral and antibacterial properties. In this study, the coating properties of silver...
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Article
Electrical Tunability of Surface Tension of Vertical Graphene Nanosheets
The contact angle is a material property determined by the surface tensions between substrate, liquid and the air. In this study, the surface wettability of vertical graphene nanosheets (VGNs) which are carbon...
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Article
Data driven models for compressive strength prediction of concrete at high temperatures
The use of data driven models has been shown to be useful for simulating complex engineering processes, when the only information available consists of the data of the process. In this study, four data-driven ...
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Article
Two building blocks of microwave photonics filters in the presence of group delay ripple: a comparative survey
We have developed an analytic approach to investigate the effect of group delay ripple of the dispersive devices on the performance of two major building blocks of microwave-photonic filters. Firstly, performa...
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Article
Effects of group delay ripple on optical beam-formers for pulsed antenna arrays
A semi-analytical formulation is presented to quantify the effects of group delay ripple on the performance of an optical beam-former. For delay elements, implemented with commercially available multi-channel ...
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Article
Clustered K Nearest Neighbor Algorithm for Daily Inflow Forecasting
Instance based learning (IBL) algorithms are a common choice among data driven algorithms for inflow forecasting. They are based on the similarity principle and prediction is made by the finite number of simil...
