A5066933856- DNA and Nucleic Acid Chemistry
- Crystallography and molecular interactions
- Heat transfer and supercritical fluids
- Thermal and Kinetic Analysis
- Energetic Materials and Combustion
- Veterinary medicine and infectious diseases
- Origins and Evolution of Life
- Synthesis and biological activity
- Fiber-reinforced polymer composites
- Carbon Nanotubes in Composites
- Advanced Physical and Chemical Molecular Interactions
- Molecular Junctions and Nanostructures
- Phase Equilibria and Thermodynamics
- Spectroscopy and Quantum Chemical Studies
- Hydrocarbon exploration and reservoir analysis
- Enzyme Structure and Function
- Petroleum Processing and Analysis
- Free Radicals and Antioxidants
- Synthesis and Characterization of Heterocyclic Compounds
- Crystallization and Solubility Studies
- Adsorption and biosorption for pollutant removal
- Surface Chemistry and Catalysis
- Nonlinear Optical Materials Research
- Electrochemical sensors and biosensors
- Porphyrin and Phthalocyanine Chemistry
Bashkir State University
2016-2021
Chiral {001} surface of cytosine (P)-crystal.
Studying the self‐assembly of uracil derivatives has great importance for biochemistry and nanotechnology. For example, modification sorbent surfaces by 5‐hydroxy‐6‐methyluracil ( HMU ) enhances their adsorption activity. It is assumed that these changes are caused network‐like supramolecular associates derivative on surface. In present work, relative stabilities 15 hydrogen‐bonded dimers have been studied TPSSh / TZVP density functional theory method strengths noncovalent interactions...
To reveal the nature of interaction optical isomers propranolol with surface carbon paste electrodes modified by uracil, we performed a combined computational and experimental study. Our study comprised different modes complexation between uracil molecules covering electrode within two approaches: molecular dynamics simulation ( MD ) quantum mechanics (QM) modeling. A graphene layer was used as model electrode. The computations showed that modification enhanced selectivity toward D‐isomer...
Abstract In the present work, composition and relative density of light gasoil catalytic cracking (LGCC) were studied using chromato‐mass‐spectrometry its key physical properties numerically simulated molecular dynamics. We have distribution hydrocarbon compounds over narrow fractions LGCC. applied ASTM D2892‐11a standard distillation to find component LGCC obtained from a mixture West Siberian oils. Molecular dynamics simulations performed GROMOS96 54a7 force field for ensemble constant...
Despite the extensive research studies, understanding of fundamental mechanisms chemical transformations at cracking hydrocarbons remains unexplored. In present study, initial stages both thermal and catalytic n ‐octadecane C 18 H 38 (with a nickel Ni 49 particle as catalyst) were investigated using ReaxFF force field (the software package). The mechanism was simulated four different temperatures 1,800, 1,900, 2,000, 2,200 K on large interface system (2,849 atoms) consisting atoms surrounded...