Browsing by Subject "DFT"
Now showing items 1-10 of 12
-
Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment
(Elsevier B.V., 2022-04-15)We employ ab initio density functional theory based method to investigate the ability of a subnanometer bimetallic Au19Pt cluster to adsorb and activate a CO2 molecule in an aqueous electrochemical environment. We find ... -
Discovery of potent inhibitors targeting Glutathione S-transferase of Wuchereria bancrofti: a step toward the development of effective anti-filariasis drugs
(Institute for Ionics, 2023-02-16)Lymphatic filariasis (LF) is one of the major health problems for the human kind in developing countries including India. LF is caused by three major nematodes namely Wuchereria bancrofti, Brugia malayi, and Brugia timori. ... -
Electronic and optical properties of boron-based hybrid monolayers
(IOP Publishing Ltd, 2021-06-24)Anisotropic 2D Dirac cone materials are important for the fabrication of nanodevices having direction-dependent characteristics since the anisotropic Dirac cones lead to different values of Fermi velocities yielding variable ... -
Energetics and Electronic Properties of Pt Wires of Different Topologies on Monolayer MoSe 2
(AIP Publishing, 2016)The energetics and electronic properties of different of Pt wires including linear, zigzag and ladder structures on MoSe2 have been investigated in the framework of The predicted order of stability of Pt wire on MoSe2 is ... -
Enhanced photocatalytic activity of BiOBr/ZnWO4 heterojunction: A combined experimental and DFT-based theoretical approach
(Elsevier B.V., 2023-03-28)We report a successful fabrication of BiOBr/ZnWO4 heterojunction with enhanced photocatalytic performance for degrading Rhodamine B dye validated by joint experimental and theoretical approaches. The structural and ... -
First principles study of electronic and thermoelectric performance of Li intercalated MoSe 2 nanotubes
(American Institute of Physics Inc., 2017)We present a comparative study of pristine and Li intercalated MoSe 2 nanotube of armchair (6, 6) and zigzag (10, 0) chirality within the framework of density functional theory (DFT). Pristine nanotube is found to have ... -
Interactions of Gas Molecules with Monolayer MoSe 2 : A First Principle Study
(AIP Publishing, 2016)We present a first principle study of interaction of toxic gas molecules (NO, NO2 and SO2) with MoSe2. The predicted order of sensitivity of gas molecule is NO2 > SO2 > NO. strongly influence the electronic behaviour of ... -
Optoelectronic and photocatalytic properties of stable pentagonal B2S and B2Se monolayers
(Elsevier B.V., 2022-06-01)Boron-based 2D monolayers have attracted tremendous interest due to their unique physical and chemical properties. In this paper, we report novel pentagonal monolayers, B2S and B2Se, which are predicted to be energetically, ... -
Precisely designed oxazolonaphthoimidazo[1,2-a]pyridine-based sensor for the detection of Fe3+ and DCP with cell imaging application
(Elsevier B.V., 2023-05-17)Two new turn-off fluorescent sensors (V3 and V4) presented in the article revealed the potential application for the precise detection of Fe3+ and diethylchlorophosphate (DCP). These sensors include oxazolonaphthoimidazo ... -
Precisely designed oxazolonaphthoimidazo[1,2-a]pyridine-based sensor for the detection of Fe3+ and DCP with cell imaging application
(Elsevier B.V., 2023-05-17)Two new turn-off fluorescent sensors (V3 and V4) presented in the article revealed the potential application for the precise detection of Fe3+ and diethylchlorophosphate (DCP). These sensors include oxazolonaphthoimidazo ...