Sadegh Kaviani

DFT insight into Cd2+, Hg2+, Pb2+, Sn2+, As3+, Sb3+, and Cr3+ heavy metal ions adsorption onto surface of bowl-like B30 nanosheet

Sadegh Kaviani, D. A. Tayurskiı̆, Oleg V. Nedopekin et al. · Journal of Molecular Liquids · 2022 · 49 citations

Natural Sciences, Chemistry, Materials Science +14

A DFT-D3 investigation on Li, Na, and K decorated C6O6Li6 cluster as a new promising hydrogen storage system

Sadegh Kaviani, Irina Piyanzina, Oleg V. Nedopekin et al. · International Journal of Hydrogen Energy · 2023 · 45 citations

Natural Sciences, Materials Engineering, Materials Science +16

A DFT study on the potential application of metal-encapsulated B12N12 nanocage for efficient removal of gemifloxacin in aqueous medium

Zahra Mashak Shabavi, Ehsan Shakerzadeh, Tarun Yadav et al. · Computational and Theoretical Chemistry · 2024 · 34 citations

Pharmacy, Materials Science, Pharmaceutics +10

Chitosan-based adsorptive membrane modified by carboxymethyl cellulose for heavy metal ion adsorption: Experimental and density functional theory investigations

Mohammad Khajavian, Sadegh Kaviani, Irina Piyanzina et al. · International Journal of Biological Macromolecules · 2023 · 26 citations

Engineering, Chemical Engineering, Materials Science +17

Unveiling potential of thiophene-functionalized C3N3 nanosheet as an anode for Li-ion batteries: A DFT-D3 study

Sadegh Kaviani, D. A. Tayurskiı̆, Oleg V. Nedopekin et al. · Inorganic Chemistry Communications · 2024 · 22 citations

Natural Sciences, Materials Engineering, Materials Science +16