A5013492616- Nonlinear Optical Materials Research
- Synthesis and biological activity
- Free Radicals and Antioxidants
- Synthesis and Characterization of Heterocyclic Compounds
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Metal complexes synthesis and properties
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Advanced Photocatalysis Techniques
- Computational Drug Discovery Methods
- Fullerene Chemistry and Applications
- TiO2 Photocatalysis and Solar Cells
- Molecular Junctions and Nanostructures
- Electrochemical Analysis and Applications
- Graphene research and applications
- Analytical Chemistry and Chromatography
- Boron and Carbon Nanomaterials Research
- Chemical synthesis and pharmacological studies
- Advanced Chemical Physics Studies
- Ionic liquids properties and applications
- Water Quality Monitoring and Analysis
- Phenothiazines and Benzothiazines Synthesis and Activities
- Photochemistry and Electron Transfer Studies
- Multicomponent Synthesis of Heterocycles
- Crystallography and molecular interactions
University of Novi Sad
2016-2025
Siddaganga Institute of Technology
2021
Medical University of Warsaw
2021
Technical Resource Group (United States)
2016
Titanium dioxide (TiO2), one of the most frequently used materials in general, has emerged as an excellent photocatalytic material for environmental applications. In this review, principles and mechanisms activity TiO2 have been analyzed. Structural physical specificities nanoparticles, such morphology, crystal structure, electronic optical properties, considered context A review influence several factors, type dimensions photocatalyst particles, pH solution, oxidants/electron acceptors,...
We present the atomistica.online, a web application for generating input files ORCA molecular modelling package. atomistica.online is entirely made with Anvil platform, which allows development of applications using only Python programming language. one most, if not powerful tools covering wide range possibilities atomistic calculations on molecules. Speed, ease installation and use, clear intuitive syntax are some ORCA's characteristics that make it most cited in last several years....
In this paper, we introduce our development of both online and desktop graphical user interfaces (GUIs) for the xtb programme to enhance accessibility user-friendliness. The field molecular modelling has been profoundly transformed by advent modern semiempirical calculations, with from Prof. Stefan Grimme's group emerging as an exceptionally powerful tool in domain. operates through a command prompt interface, necessitating certain level technical proficiency its users. need use might be...
In this work we report spectroscopic characterization and reactivity study by density functional theory (DFT) molecular dynamics (MD) simulations of two quinoline derivatives. Collected computational results for the new derivatives have been compared with pristine in order to investigate consequences modifications introduction chlorine atoms methyl OH groups. Potential energy distribution (PED) analysis has performed assign principal vibrational numbers. DFT calculations used obtain global...
The presence of electron acceptors improves the photocatalytic degradation metoprolol (MET). Reaction intermediates were studied in detail. interactions reactive radical species with MET theoretically investigated by DFT computations.
The study comprehensively investigates the design and performance of self-cleaning surfaces fabricated by coating aluminum foil with an acrylic paint matrix enriched different content titanium dioxide (TiO2) nanoparticles. main goal was to assess characteristics obtained. This employs scanning electron microscopy (SEM) analyze morphology TiO2-modified surfaces, revealing spherical particles. Raman spectroscopy elucidates signatures characterizing TiO2 incorporation within matrix, providing...
Photocatalytic activity of titania–based photocatalysts doped with 1% La has been tested in UVA radiation-induced degradation two β-blockers – metoprolol tartrate (MET) and propranolol hydrochloride (PRO). Photocatalysts have synthesized by sol–gel process followed calcination at various temperatures the range 450–750 °C. The great impact temperature on structural, compositional morphological properties prepared catalysts revealed XRPD, SEM, BET Raman scattering measurements. Doped calcined...
Theoretical calculations at the B3LYP/CC-pVDZ level were used to find IR, Raman, VCD, and various molecular properties of a terphenyl derivative. Experimental theoretical spectra agree within their respective limits. Partial density states shows which parts molecules have most important contribution FMO. Fluorine, sulfur, oxygen, nitrogen atoms practically insignificant HOMO. Time dependent DFT study excitations, while natural transition orbitals charge transfer in strongest excitation. The...
This study investigated the potential of zeolites (NH4BETA, NH4ZSM-5, and NaY) to remove two frequently used dyes, methylene blue (MB) rhodamine B (RB), from an aqueous environment. The removal dyes with was performed via mechanisms: adsorption photocatalysis. Removal through achieved by studying Freundlich isotherms, while photocatalytic under UV irradiation. In both cases, experiments were conducted for 180 min at temperatures (283 K 293 K), dye concentrations determined...