Our areas of expertise range from homogeneous and enzyme catalysis, protein-ligand interactions, spectroscopy and OLEDs to the development of workflow solutions and software engineering.

Get most out of our in silico atomistic and electronic microscope to power up your research to the next level. Instead of only guessing and taking chances, be able to predict and direct based on the real physics of the problem!

Scientific Consulting

Solving challenges in chemistry often requires highly complex methodologies, software solutions, and hardware infrastructures. Our experienced team of research scientists and software engineers will support you with solutions tailored to your individual requirements and possibilities.


With hundreds of methods being available in the literature, making a choice seems difficult. We provide you with a profound, experienced, and data-based recommendation of which to choose.


Our careful assessment of any method or workflow yields valuable insight into its applicabilty, capabilities, and limitations.


The right hardware for the task at hand is the key to efficiency. We provide you with tailored hardware setups matching your needs.

Workflow Design

We design efficient and reliable workflows for any task at hand.


Reaction Optimization

Any chemical reaction bears potential for optimization. We seek to optimize your individual reactions with our state-of-the-art quantum chemical tool kit to maximize their efficiency.

Catalyst Optimization

We can modify catalysts to enhance various properties such as efficiency and selectivity.

Reaction Mechanisms

Understanding the mechanism of a reaction can be the key to its optimization. We can provide detailed insights into any reaction by using state-of-the-art quantum chemistry.

Reaction Conditions

We combine different techniques to account for and understand environmental effects such as solvation and temperature effects.

Structure Elucidation

The structure of any compound is the key to its chemical and spectroscopic properties. We use our sophisticated workflow solutions and quantum chemical methods to unravel the structure and properties of any compound.

Structure Identification

We use our quantum chemical software toolkit to identify unknown compounds and unravel their correlation with experimental data.

Structure-Property Relationships

We use quantum chemistry to develop a deep understanding of the relationship between molecular structure and physical properties.


Various spectroscopies can be covered by our quantum chemical lab including, e.g., CD, VCD, NMR, UV/Vis, IR, and EPR spectroscopy.

AI / Machine Learning

Artificial intelligence and machine learning bear a vast potential. We carefully combine physics-motivated quantum chemistry and ML approaches to address various challenges in modern chemistry.


We can use state-of-the-art quantum chemistry to generate databases that can be utilized to train AI models. Quantum chemistry can provide a plethora of useful descriptors for machine learning.

Feature Development

We can help by developing new features based on atomistic and electronic simulations that you might not even think of.

Get in touch

If you are interested in our products or services, please send us a message and we will get back to you.