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A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene
(Elsevier B.V., 2022)
We have performed to study the possibility of a stable interaction between favipiravir drug molecule and BN-doped C60 (CBN) heterofullerene. The structural, electronic, reactivity and optical properties for the mentioned ...
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 ...
Molecular dynamics study on composition and temperature dependences of mechanical properties of CdTeSe nanowires under uniaxial stretching
(World Scientific Publishing Co. Pte Ltd, 2019)
In this study, a molecular dynamics (MD) study has been performed on composition and temperature dependences of mechanical properties of CdTe1-xSex (x = 0.25, 0.50 and 0.75) nanowires with a diameter of 6.93 nm. The ...
Rapidly predicting Kohn–Sham total energy using data-centric AI
(Nature Research, 2022)
Predicting material properties by solving the Kohn-Sham (KS) equation, which is the basis of modern computational approaches to electronic structures, has provided significant improvements in materials sciences. Despite ...
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 ...
Sensing capability and diameter-dependent electronic structure of boron nitride nanotubes
(Elsevier, 2021)
The sensing and diameter-dependent properties of armchair Boron Nitride nanotubes (BNNTs) were scrutinized based on density functional theory (DFT) to find out their electronic structure and carbon monoxide (CO) sensing ...
Single- and multi-layer arsenene as an anode material for Li, Na, and K-ion battery applications
(Elsevier B.V., 2021)
Revealing ideal electrode materials with required functionalities is a crucial step to develop high-performance alkali-ion batteries. In this study, we investigate the potential of single- (SL) and multi-layer (ML) arsenene ...