Software Development
The group is constantly developing novel software tools that are implemented in our AMS / ADF program package or in related programs such as PyFrag or QUILD. Examples of projects are the implementation of Smart AI into our PyFrag code for exploring and analyzing reactions and bonding between the reactants involved. Other examples are the extension of the VDD method and the EDA method. Alongside these state-of-the-art software development projects for research, we are also working on projects to bring quantum chemistry to experimental chemists, bachelor students and into the class room of high schools. One of the associated projects is the development of a web-based Hückel program.
PyFrag 2019 — Automating the Exploration and Analysis of Reaction Mechanisms
X. Sun, T. M. Soini, J. Poater, T. A. Hamlin, F. M. Bickelhaupt
J. Comput. Chem. 2019, 40, 2227-2233 (see also the documentation and code repository)
QUILD: QUantum-regions Interconnected by Local Descriptions
M. Swart, F. M. Bickelhaupt
J. Comput. Chem. 2008, 29, 724-734
Chemistry with ADF
G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, T. Ziegler