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
Articles
Journal of Alloys and Compounds (09258388)1010
ACS Omega (24701343)10(13)pp. 12953-12960
The analysis of volatile organic compounds (VOCs) in exhaled breath has emerged as a rapid method for diagnosing lung diseases. The current study focuses on the computational design of bimetallic biosensors that can detect VOC biomarkers. We performed density functional theory (DFT) calculations to investigate the adsorption of acetone as a lung cancer biomarker versus interfering air molecules (N2, CO2, and H2O) on Fe2N5P dual-atomic site embedded C60 fullerene (Fe2N5P/C60). Despite the impressive performance of Fe2N5P/C60, subsequently, we shifted to dual-doped biosensors and achieved improved detecting performance. In this respect, the bimetal sensors, namely, FeCoN5P/C60, FeNiN5P/C60, FeCuN5P/C60, and FeZnN5P/C60, are designed for their bifunctional performance toward acetone gas molecule. Our results revealed that a superior synergistic effect is obtained in the FeCuN5P/C60-codoped system. Our findings also indicate an increase in the adsorption energy of acetone on the FeCuN5P/C60 bimetallic sensor when exposed to interfering air molecules. The calculated work function values of the acetone/nanocage complexes revealed that all of the designed sensors are sensitive to acetone gas molecules. Furthermore, the obtained recovery time determines the relatively fast recovery of the Fe2N5P-based biosensors. © 2025 The Authors. Published by American Chemical Society.
Kargar, H.,
Parisi, E.,
Fallah-mehrjardi, M.,
Centore, R.,
Santagata, E.,
Mazzeo, P.P.,
Abyar, F.,
Omidvar, A.,
Munawar, K.S. Journal of Molecular Structure (00222860)1348
Three isoniazid hydrazone Schiff base ligands containing ONO donor groups were synthesized by refluxing isoniazid with 3,5-dichlorosalicylaldehyde (IC2), 3,5-dibromosalicylaldehyde (IB2), and 3,5-diiodosalicylaldehyde (II2) in ethanol. The resulting compounds were characterized using Fourier transform infrared (FT-IR), Nuclear magnetic resonance (1H and 13C NMR), elemental analysis (CHN), and single-crystal X-ray diffraction (SC-XRD) analysis. Density Functional Theory (DFT), implemented via Gaussian 09 software, was used to optimize the geometric configurations of the ligands. Subsequent computational analyses employed this optimized geometry as a basis, and the interactions were elucidated using AutoDock Vina software. Furthermore, docking simulations identified the most favorable binding sites of the ligands with deoxyribonucleic acid (DNA) and Bovine Serum Albumin (BSA), revealing key interactions at the active sites. Among the synthesized compounds, IC2 exhibited the lowest Gibbs free energy of binding (-8.2 kcal/mol) for both DNA and BSA, likely due to the presence of a more electronegative substituent. Key interactions at the designated active sites were uncovered, highlighting various bonding types such as hydrogen bonds, hydrophobic contacts, π–π stacking, π–σ, T-shaped, and van der Waals interactions between the ligands and receptors. These findings offer valuable insights into the ligand-mediated modulation of biochemical pathways. © 2025 Elsevier B.V.
Safaei, S.,
Tangestaninejad, S.,
Moghadam, M.,
Bahadori, M.,
Mohammadpoor baltork, I.,
Omidvar, A.,
Mirzaeian, M. Journal of Industrial and Engineering Chemistry (1226086X)
Herein, vanadyl acetylacetonate and manganese(Ⅱ) acetylacetonate complexes were anchored into aminated UiO-66(Zr) via a condensation reaction (V-SB-UiO-66 and Mn-SB-UiO-66), where terminal amine groups formed imine linkage with the metal acetylacetonate complexes. Unlike conventional post-synthetic modification (PSM) strategies, our approach eliminates complex ligand exchange processes, offering a versatile platform for designing robust heterogeneous catalysts. This PSM approach, utilizing straightforward linker functionalization, introduces catalytic sites onto the MOF structure, facilitating heterogeneous catalytic epoxidation reactions. Comprehensive characterization techniques, including PXRD, N2 adsorption/desorption, FT-IR, FE-SEM, ICP-OES, TG-DTG, and XPS, confirmed the structural integrity during the PSM, successful anchoring of acetylacetonate complexes, the catalyst surface constitution and location of active Schiff-base functionalities on the UiO-66 scaffold. The density functional theory (DFT) calculations are also performed to investigate the pristine as well as functionalized MOFs. The structural and electronic properties, binding energies, reactivity descriptors, and time-dependent DFT (TD-DFT) analyses are performed to determine the behaviour of the considered systems. The catalytic performance of these Schiff base-functionalized UiO-66 s was evaluated for olefin epoxidation by tert-butyl hydroperoxide (TBHP) under various reaction conditions, achieving 44–99 % conversion and 57–96 % selectivity for cyclic, linear, and aromatic alkenes. Additionally, these catalysts demonstrated reusability for up to five cycles without significant structural changes. © 2025
