Computational chemistry

Computational chemistry


  • Ab – initio
  • Semi-empirical methods
  • DFT
  • Molecular Mechanics
  • Molecular Dynamics
  • Monte – Carlo


  • 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


Jakub Saramak

+48 42 280 75 35

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