Theoretical modelling and design

Theoretical modelling and design

From theoretical modelling to design of ceramics, thin films, nanowires and other materials with desired properties.

Theoretical Materials Design and Modeling

Heterogenous Beowulf-type cluster, based on reliable Intel multiprocessor servers

We offer theoretical modelling to design innovative materials and theoretically determine their characteristics. This is the fastest and most economical way to find new materials with specific properties.

We are experts in large-scale first-principles modelling of the atomic and electronic structure of technologically important materials with a focus on nano-materials, defects, surfaces and interfaces.

Our main two directions are kinetics of processes in self-organised condensed matter and computational quantum chemistry of advanced technological materials. We pay special attention to the problems of energetics, working on improvement of fission- and fusion reactors, radiation damage effects, solid oxide fuel cells, and permeation membranes.

Our super-cluster system ensures high-speed processing of huge data volumes. For special arrangements, we use large international super-computer facilities.

Theoretical modelling of organic semiconductor materials

If you are in the photonics business, especially in organic photonics, our broad experience with organic materials may help you to innovate.

We offer quantum chemical calculations – prediction of molecular parameters relevant to applications in the field of photonics. These include geometry optimisations, simplest thermochemistry, ionisation energy and electron affinity calculations, second-order and third-order (real-part) hyperpolasizability calculations, and UV-Vis spectral data. We also offer modelling of optical waveguides.


Case studies

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