About
Computational Chemistry Group (CompChem) is a non-governmental research group, which deals with scientific and technological problems. Our work includes both theoretical and experimental investigations. The CompChem focuses on the evaluation of new computational methods and the development of the existing ones.
The main computational tool of the CompChem Group is quantum chemistry simulation. Although yielding to the molecular mechanics and molecular dynamic methods in the maximal number of atoms considered under simulation, the semiempirical quantum chemistry methods allow the simulation of systems up to 1500 atoms and more, reaching the sizes of real particles.
The main advantage of the quantum chemistry is an ability to evaluate electronic properties (e.g. charges on atoms, electronic density of states, dipole moments, HOMO/LUMO, polarizability, hyperpolarizability, e.t.c.), vibrational spectra (infrared, Raman and inelastic neutron scattering) and the parameters of chemical reactions (heat of reaction, reaction pathway, heat of formation of the molecules/clusters, e.t.c.).
The CompChem software is self-elaborated and includes two main sets: QuChem complex (quantum chemistry simulations and utilities for operating and visualization) and COSPECO (vibrational spectra simulation and solution of inverted vibrational problem).
It is important that CompChem Group is not restricting itself to the computer simulation procedures but also deals with verification of the simulations data with the experimentally evaluated properties of the matter.
The CompChem Group is experienced with the experimental work, i.e. synthesis and spectroscopic investigation of the substances.
This experience and methodology allow us to analyze the technological processes and perform the consulting and research work in the fields of materials production and application.
The main fields of the CompChem Group activity are, including but not restricted to, the surface chemistry/physics and the amorphous matter science. Since 1993 our group have had a fruitful cooperation with
- the Aono Atomcraft (metallic silicon surface magnetic properties),
- Wacker-Chemie GmbH (production and properties of highly dispersed silica, structural and electric properties of optical fibers, interaction of modified silica with polymer matrix),
- Elkem ASA (production and properties of highly dispersed silica),
- Lodz Technical University (filled polymers properties),
- University Paris Sud (optical fibers production and properties)