o Research Grant Award, Festival of Top and Talented Scientists in Isfahan Province, Iran National Elites Foundation (INEF) (2022)
o Research Grant Award for Young Assistant Professors (Kazemi Ashtiani Award), Iran National Elites Foundation (INEF) (2022)
o World’s TOP 2% Scientist, Rank #48778(out of 190000), Elsevier & Stanford University (2021)
o World’s TOP 2% Scientist, Rank #40930(out of 160000), Elsevier & Stanford University (2020)
o Young Eminent Scientist, Iran Science Elites Federation (ISEF) (2020)
o Distinguished Ph.D. Student Award, Iran National Elites Foundation (INEF) (2019)
o Research Assistant Award, Shiraz University (2019)
o Post-Doctoral Fellow, Iran National Science Foundation (INSF) (2018)
o Nonlinear Optical Materials
o Photovoltaic Devices
o Superatoms
o Batteries
Research Output
Articles
Kargar, H.,
Fallah-mehrjardi, M.,
Abyar, F.,
Omidvar, A.,
Dege, N.,
Ashfaq, M.,
Munawar, K.S.,
Tahir, M.N. Publication Date: 2026
Journal of Molecular Structure (00222860)1349
In this study, we report the synthesis of a novel polymeric Cu(I) complex, [Cu(L4CN)I]n, derived from a Salen-type Schiff base ligand, L4CN = 4,4′-(ethane-1,2-diylbis(azanylylidene))bis(methanylylidene)dibenzonitrile. Single-crystal X-ray diffraction confirmed a binuclear copper(I) structure with a one-dimensional (1D) polymeric architecture. Both Cu centers adopt distorted tetrahedral geometries: Cu-1 is coordinated by two imine nitrogen atoms and two iodide ions, while Cu-2 is coordinated by one cyano nitrogen and three symmetry-related iodide ions. Hirshfeld surface analysis was performed to investigate intra- and intermolecular interactions within and between polymer chains. Density functional theory (DFT) calculations using the B3LYP functional with the Def2-TZVP basis set were used to optimize geometries and analyze molecular electrostatic potential (MEP) surfaces. Natural bond orbital (NBO) calculations provided deeper insight into the electronic structure and bonding nature of the complex. Molecular docking studies were conducted using AutoDock Vina to explore binding interactions with deoxyribonucleic acid (DNA) and bovine serum albumin (BSA). The optimized structures of L4CN and [Cu(L4CN)I]n were docked into active sites of DNA and BSA to predict binding affinities, hydrogen bonding, and other non-covalent interactions. The resulting diagrams highlight the spatial orientation of key amino acid residues and nucleotides involved in binding. These computational and experimental findings collectively contribute to understanding the structure–property relationships, stability, and biological interaction potential of Cu(I) coordination polymers for prospective biochemical or therapeutic applications. © 2025 Elsevier B.V.
Publication Date: 2026
Journal of Energy Storage (2352152X)143
The increasing need for effective energy storage resources like lithium-ion batteries (LIBs) has driven research into improving the performance of LIBs by innovating efficient electrode materials. In this context, this study investigates the potential of 2D Ti2B-based MBenes, and their heterostructures with hexagonal boron nitride (BN) as anode materials for LIBs. Using density functional theory (DFT) calculations, we explore the structural, electronic, and electrochemical properties of Ti2B and Ti2B/BN heterostructures. Our findings reveal significant enhancements in the intercalation capacity of these materials, attributed to favorable adsorption energies for lithium atoms. The open circuit voltage (OCV) profiles indicate a high rate of lithium-ion mobility that is essential for rapid charge/discharge capabilities in electronic device applications. More importantly, the Li atom exhibits fast diffusion on the surface of Ti2B/BN heterostructures with the low energy barrier of 0.39 eV. The energy profiles obtained from molecular dynamics (MD) simulations also indicate the stability of both the Ti2B and Ti2B/BN systems at ambient temperature. Overall, this research highlights the efficacy of MBenes and their heterostructures in advancing the next generation of LIBs, paving the way for more sustainable and efficient energy storage technologies. © 2025 Elsevier Ltd
Publication Date: 2025
Computational and Theoretical Chemistry (2210271X)1254
Density functional theory (DFT) calculations are performed to investigate metalloborospherenes, La3B18 and La3B18− nanoclusters, as high-efficiency materials for gas sensing applications. The main objective of this study is to assess the ability of metalloborospherenes to detect and capture CO2 from gas mixtures, including O2, N2, H2, CO, and NO. Our results reveal that CO2 adsorption significantly alters the electronic structure of La3B18−, whereas O2, N2, H2, NO, and CO adsorption exhibit negligible effects. CO2 adsorption results in a significant enhancement of the band gap, increasing by approximately 39 % for La3B18 and 85 % for La3B18− nanoclusters. This adsorbate-induced modulation of the band gap directly influences the sensor's electrical conductivity. The resulting change in conductivity generates an electrical signal, thereby enabling the detection of CO2 presence. Further analysis was conducted on the application of oriented external electric fields to enhance sensor recovery. © 2025 Elsevier B.V.
