Density functional theory study on the adsorption of alkali metal ions with pristine and defected graphene sheet
S Sangavi, N Santhanamoorthi, S Vijayakumar - Molecular Physics, 2019 - Taylor & Francis
The graphene-based materials along with the adsorption of alkali metal ions are suitable for
energy conversion and storage applications. Hence in the present work, we have …
energy conversion and storage applications. Hence in the present work, we have …
A theoretical study on 1H-indole-2, 3-dione complexes with lithium, sodium, and potassium cations
F Genc, F Kandemirli, S Senturk Dalgic - Journal of Molecular Modeling, 2024 - Springer
Context A comparative study of the change in different properties of electronic and structural
of the free 1H-indole-2, 3-dione molecule and its complexes has been obtained. HOMA …
of the free 1H-indole-2, 3-dione molecule and its complexes has been obtained. HOMA …
A DFT Study on the Potential Application of Graphene-Like Pure and Doped Boron Phosphide Monolayer in Li-and Na-Ion Batteries
M Ganesan, S Sampathkumar, J Daniel… - Russian Journal of …, 2022 - Springer
In the present investigation, the potential application of graphene-like boron phosphide (BP)
monolayer in alkali metal batteries is studied using density functional theory. The alkali …
monolayer in alkali metal batteries is studied using density functional theory. The alkali …
Computational study of Be, Mg and Ca cations interacting with Isatin
F KANDEMIRLI, SS DALGIC - JOURNAL OF MATERIALS AND …, 2024 - dergi-fytronix.com
Theoretical investigation of isatin (Is) interaction with Be 2+, Mg 2+, and Ca 2+ cations has
been performed at the B3LYP/6-311G (d, p) level of Density Functional Theory (DFT). Be-Is …
been performed at the B3LYP/6-311G (d, p) level of Density Functional Theory (DFT). Be-Is …
Computational study of metal ions adsorption on pristine and heteroatom doped peritetracene
S Shanmugam, S Nachimuthu… - … and Theoretical Chemistry, 2020 - Elsevier
Herein, we present the results from density functional theory calculations of the different
alkali metal ions (Li+, Na+ and K+ ions) adsorption on the various form of pristine, boron …
alkali metal ions (Li+, Na+ and K+ ions) adsorption on the various form of pristine, boron …