The company was founded in October 2003 by Dr. Kurt Stokbro, Dr. Jeremy Taylor and Dr. Thomas Magnussen. Dr. Stokbro and Dr. Taylor are co-authors on the article  introducing the electron transport method and program TranSIESTA (based on the SIESTA program ) for academic research. This method, and methods used in Dr. Taylor Ph.D. research, was the starting point for Atomistix first product, TranSIESTA-C. The C refers to the program being written in the C programming language as opposed to Fortran in which TranSIESTA was written. This code had been completely reengineered and further developed into the commercial products marketed by the company today.
Since the very beginning the company had been working in close collaboration with the Nano-Science Center at the Niels Bohr Institute of Copenhagen University, to enhance the product development, and had instituted cooperations with leading nanotechnology centers, experts and private companies around the world.
The management team consisted of:
Atomistix A/S provided the following products:
These products represented a package of integrated software modules for quantum chemistry modelling, providing a user-friendly graphical interface interaction to complex computational methods.
From the usability point of view, the setup of the computation is done through Atomistix Virtual NanoLab, a metaphoric interface, mimicking in silico the approach of an experiment in a real laboratory. The underlying computational engine is the Atomistix ToolKit (ATK) which is the next generation of TranSIESTA-C. ATK also has a Python based interface NanoLanguage and a text file interface.