Our Expertise

The modeling capabilities of the Adamczyk Lab lie in using computational (bio)chemistry and (bio)physics techniques, detailed kinetic modeling, and reaction engineering and optimization principles to investigate complex reacting systems and materials properties.

Multiscale modeling refers to a style of modeling in which multiple models at different scales are used simultaneously to describe a system. The different models usually focus on different scales of resolution.

Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids.

Reaction pathway analysis is useful to detect which are the important chemical reactions in complex processes, such as combustion, pyrolysis, and catalysis, and in which sequential or parallel arrangement these reactions take place to create or destruct certain chemical species.


Computational methods already play a central role in many materials studies and will only become more pervasive as computer power advances in the decades ahead. We are engaged in the development and application of methods to compute the atomic and electronic structure of materials. Recent applications include materials for electronic applications, nano-electromechanics and energy. We are also leveraging new developments in statistics and machine learning to understand complex simulations and accelerate the design of materials.   


Rational catalyst design has the potential to speed up the discovery of new materials with tailored properties and eventually eliminate trial-and-error testing. The identification of relevant descriptors, screening methods, and the development of structure-property relationships are just a few examples that illustrate these efforts. We apply theoretical methods that aim to enable the rational design of catalytic materials with improved activity, selectivity, stability, or poison resistance. 

As technology advances and customer needs evolve, industrial companies confront a host of new challenges. In the face of high uncertainty and new types of opportunities and threats, leaders must continually reevaluate future growth strategies and business models. The Adamczyk Lab helps clients across industrial sectors adapt to digitization and shifting ecosystems, anticipate change, and innovate to seize opportunities.