Ab initio insights into the coordination and spodium bonds of group 12-bearing molecules

Chemical Physics | Vol. 605 | Issue 1 | 2026

DOI: https://doi.org/10.1016/j.chemphys.2026.113119

Ab initio investigation for π-hole interactions of tetrel- and aerogen-bearing molecules with multiple CO Lewis bases

Polyhedron | Vol. 269 | 2025

DOI: https://doi.org/10.1016/j.poly.2025.117421

A theoretical study on symmetrical non-fullerene electron acceptors molecules on BDTPT based derivatives to enhance photovoltaic properties of organic solar cells

Computational and Theoretical Chemistry | 2024

DOI: https://doi.org/10.1016/j.comptc.2024.114891

Adsorption of Molnupiravir anti-COVID-19 drug over B12N12 and Al12N12 nanocarriers: a DFT study

Journal of Biomolecular Structure and Dynamics | 2023

DOI: https://doi.org/10.1080/07391102.2023.2169763

A DFT study for improving the photovoltaic performance of organicsolar cells by designing symmetric non-fullerene acceptors by quantumchemical modification on pre-existed LC81 molecule

Journal of Molecular Graphics and Modelling | 2023

DOI: https://doi.org/10.1016/j.jmgm.2023.108613

Adsorption of Cr(VI) using ?-Fe2O3 coated hydroxy magnesium silicate (HMS): isotherm, thermodynamic and kinetic study

International Journal of Environmental Analytical Chemistry | 2023

DOI: https://doi.org/10.1080/03067319.2021.1890061

Adsorption of Molnupiravir anti-COVID-19 drug over B N and Al N nanocarriers: a DFT study

Journal of Biomolecular Structure and Dynamics | 2023

DOI: https://doi.org/10.1080/07391102.2023.2169763

Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study

journal of medicinal chemistry and related drug sciences | 2022

DOI: https://doi.org/10.3390/ ph15101181