Computational chemistry
Methods:
- Ab – initio
- Semi-empirical methods
- DFT
- Molecular Mechanics
- Molecular Dynamics
- Monte – Carlo
Areas:
- Optimization of spatial structure of proteins, lipids and carbohydrates
- Study on the influance of solvent, ions, radicals and external electromagnetic field
on the shape of molecules - Study of the intermolecular interaction energy and dynamics of systems
- Determination of the influence of functional groups and ligands on the structure and
properties of the molecule - Study of molecules conformational changes
- Imaging and analysis of IR, UV-vis
- Determination of reaction transition states
- Analysis molecules hydrophilicity and hydrophobicity degree
- Study on energy reaction effects
- Simulations of molecules clustering
- Determining the properties of compounds in the micro scale ie:
electron affinity, HOMO / LUMO energy levels - Analysis of the solvating effect on the molecules shape
- Determination of electron affinity in molecules
- Examining of the HOMO / LUMO levels
- Studies on polarization of particles
- Influence of substituents on the charge transfer properties
- Calculation of the percolation degree depending on the shape of the filler
- Comparison of hydrophilicity and hydrophobicity of materials
- Studies of temperature and pressure influence on chemical reactions
- Determination of materials and dyes absorbance
- Comparing of materials and chemical compounds properties
- Molecular examination of fibers
- Determination of hydrophilicity and hydrophobicity of materials
- Studies on materials and dyes absorbance
- Comparing properties of materials and chemical compounds
