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Theoretical investigation of the adsorption behaviors of fluorouracil as an anticancer drug on pristine and B-, Al-, Ga-doped C36 nanotube
(Elsevier B.V., 2020)
Density functional theory (DFT) is used to examine the formation possibility of a stable interaction between 5-fluorouracil (5-FU) drug molecule and a pristine, boron (B), aluminum (Al), and gallium (Ga)-doped carbon ...
DFT and TD-DFT studies of new pentacene-based organic molecules as a donor material for bulk-heterojunction solar cells
(Springer, 2020)
The performance of organic cells based on bulk heterojunctions (BHJs) has improved recently, but further improvements are necessary. In this work, we have carried out a thorough examination using density functional theory ...
A combined experimental and DFT/TD-DFT studies on the electronic structure, structural and optical properties of quinoline derivatives
(Springer, 2020)
In this work, the structural, electronic, and optical features of quinoline derivatives were carried out by experiment and density functional theory (DFT). Our results show that a change in the substitution position of ...
Evaluation of electronic transport and optical response of two-dimensional Fe-doped TiO2 thin films for photodetector applications
(Elsevier GmbH, 2020)
We have carried out the structural, electronic and optical properties of Iron (Fe)-doped TiO2 thin films by sol-gel technique. The results reveal that the thin films form in a granular structure where particle-like grains ...
3d-transition metals (Cu, Fe, Mn, Ni, V and Zn)-doped pentacene π-conjugated organic molecule for photovoltaic applications: DFT and TD-DFT calculations
(Springer, 2020)
In this study, we have performed a thorough examination of density functional theory (DFT) and time-dependent (TD) DFT to investigate the structural and optoelectronic properties of 3d-transition metals (Cu, Fe, Mn, Ni, V ...
Suppression of the Shuttle Effect in Li-S Batteries via Magnetron Sputtered TiO2 Thin Film at the Electrode-Electrolyte Interface
(American Chemical Society, 2020)
The practical application of lithium-sulfur (Li-S) batteries is still an issue mainly due to the shuttle phenomenon originating from the migration of lithium polysulfides (LiPs) between the electrodes, which leads to low ...
Tailoring the structural properties and electronic structure of anatase, brookite and rutile phase TiO2 nanoparticles: DFTB calculations
(Elsevier B.V., 2020)
In this study, we perform a theoretical investigation using the density functional tight-binding (DFTB) approach for the structural analysis and electronic structure of anatase, brookite and rutile phase TiO2 nanoparticles ...
Size dependence in the electronic and optical properties of a BN analogue of two-dimensional graphdiyne: A theoretical study
(Elsevier B.V., 2020)
In this study, we propose a new type of a BN analogue of two-dimensional (2D) graphdiyne. By DFTB, we carried out the changes in the electronic and optical properties of BNdiyne based on size. Higher binding energies with ...
The electronic structure, transport and structural properties of nitrogen-decorated graphdiyne nanomaterials
(Elsevier Science Sa, 2020)
We focus on a theoretical investigation using the DFT and LC-SCC-DFTB for investigating the structural, optical and reactivity properties and electronic structure of pristine graphdiyne (GDY) and nitrogen (N)-doped hexagonal ...
Electronic structures and bonding of graphdiyne and its BN analogs: Transition from quasi-planar to planar sheets
(Elsevier Ltd, 2020)
We demonstrate a possible structural transition from graphdiyne (GDY) to boron nitride (BN)-diyne (C90-18n(BN)9nH18; n = 0-5) sheets using the density functional theory (DFT). The aim of this study is to investigate the ...
