A5040424125- Free Radicals and Antioxidants
- Graphene research and applications
- Boron and Carbon Nanomaterials Research
- Perovskite Materials and Applications
- Alzheimer's disease research and treatments
- Electronic and Structural Properties of Oxides
- Photochemistry and Electron Transfer Studies
- 2D Materials and Applications
- Molecular spectroscopy and chirality
- Spectroscopy and Quantum Chemical Studies
- Electron Spin Resonance Studies
- Supramolecular Self-Assembly in Materials
- Advanced Photocatalysis Techniques
- Hydrogen Storage and Materials
- Gas Sensing Nanomaterials and Sensors
- Quantum Dots Synthesis And Properties
- TiO2 Photocatalysis and Solar Cells
- Chalcogenide Semiconductor Thin Films
- Nanopore and Nanochannel Transport Studies
- Solid-state spectroscopy and crystallography
- Metal-Organic Frameworks: Synthesis and Applications
- Radiation Effects and Dosimetry
- Dental Implant Techniques and Outcomes
- Advanced Chemical Physics Studies
- Bone Tissue Engineering Materials
Atomic Energy Organization of Iran
2014-2024
CIC nanoGUNE
2024
Nuclear Science and Technology Research Institute
2017-2022
Islamic Azad University, Arak
2020
University of Cambridge
2018
University of Zanjan
2016
Associação Empresarial de Paços de Ferreira
2014-2015
We report optical and electronic properties of the two main chlorophylls in green plants, namely, a b. estimate electric moments these molecules study absorption spectra chlorophylls.
Recently, some new series of heteroleptic ruthenium-based dyes, the so-called RD were designed and synthesized showing better performances compared to well-known homoleptic N719. In this work, using density-functional theory its time-dependent extension, we have investigated electronic structure absorption spectra these newly results those N3 dye describe variations properties due molecular engineering ancillary ligand. We shown that calculation for dyes PBE0 exchange-correlation functional...
There is a growing body of experimental work showing that protein aggregates associated with amyloid fibrils feature intrinsic fluorescence. In order to understand the microscopic origin this behavior observed in non-aromatic peptides and proteins, we conducted combined computational study on optical properties amyloid-derived oligopeptides near-UV region. We have focused few model systems having charged termini (zwitterionic) or acetylated termini. For zwitterionic system, were able...
In this work, using the DFT and TDDFT, we have theoretically studied electronic optical properties of two recently synthesized coadsorbents Y1 Y2, which were aimed to enhance efficiency black dye-sensitized solar cells. To determine solvatochromic shifts, both implicit mixed implicit-explicit models been used. The connection between shifts changes dipole moments in excitation process is discussed. difference charge transfer utilized explain experimentally observed $J_{sc}$ for Y2....
It is demonstrated that supervised machine learning of local environments the atoms in a molecule can be very effectively combined with density functional-based tight-binding method to provide fast and size-extensive scheme for electronic structure calculations. We train our model on small basic molecules then run it successfully large complicated molecules. This facilitates investigations structural, electronic, optical properties systems which conventional iterative self-consistent...
The spin-orbit coupling in inorganic perovskite materials containing heavy elements causes interesting electronic characteristics such as Rashba and Dresselhaus effects. Several studies have reported significant band splitting the presence of asymmetry, while impacts external field strength, surface termination on structure still need to be resolved. In current study, a systematic relation between parameters CsPbI
The sol-gel method was employed in this study to synthesize Ag-doped, Ag,Ti-doped, and Ti-doped hydroxyapatite (HA) samples the effects of varying type amount dopant on structural, thermal, crystallographic, chemical, morphological, mechanical, biocompatibility characteristics investigated. X-ray Diffraction (XRD) results indicated presence apatitic phase compositions all samples, while Fourier-transform Infrared Spectroscopy (FTIR) data verified formation phosphate functional groups....
Abstract The synthesis and characterization of borophene-based nanostructures have attracted researchers’ interest in several related fields. diversity geometric structures based on borophene presents a broad category applications ranging from biomedical technology to spintronics. Here, the configurational dependence χ 3 magnetic electronic properties was examined systematically spin-polarized density functional theory. Our results show that vacancy defects their distribution over play vital...
EPR (electron paramagnetic resonance) response for a wide range of possible alanine radicals has been analysed employing quantum chemical methods. The strong correlation between geometry and parameter structure these shown in this research work. Significant solvent effect on parameters both explicit implicit models. In relatively good agreement with the experiment, stable conformation acidic basic conditions was determined, new suggested based proton transfer intermediate pH range. employed...
We conducted a theoretical study of the RIS radicals and mechanisms to propose robust methods distinguish original signal from irradiated fingernail’s unwanted noise.
We combine absorption and fluorscence spectroscopy experiments theoretical modeling to specifically examine the role of termini interactions on optical properties.Optical fluorescence is measured for a six-chain amino acid 2Y3J (AIIGLM) which forms segment full amyloid beta 1-40. In order explore sensitivity properties interactions, were repeated by acetylating N-terminus.Although atomic force microscopy indicate formation some form fibrilar or crystal aggregates in both systems, are...
The present paper aims to investigate the role of open metal site metal-organic frameworks (MOFs) on hydrogen adsorptivity using periodic boundary condition (PBC) density functional theory (DFT). Hence, MIL-47-M (M = V and Fe) were selected one molecule was calculated in different orientations them. Four chemical sites identified every cluster section these MOFs, molecular adsorption studied sites. In has fewer electrons than Fe its valence layer. Results demonstrated that when dihedral...