Molecular Modelling and Computer Simulation Group - MolMod-CS

The importance of sharing data, methods, and software is well established. In 2021, an editorial in JCIM (DOI: 10.1021/acs.jcim.0c01389) emphasized the central role of data and method availability in ensuring reproducibility in computational chemistry and biology. That need has only grown more urgent. The scale of computational data continues to expand, workflows are becoming more complex, and artificial intelligence (AI) and machine learning (ML) are increasingly integrated into chemical research. In this rapidly evolving landscape, clear and practical expectations for data and code availability are essential.

Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry CloseNextPreviousDownload Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Theory Comput. 2026, # # , # # #, # # #- # # # ADVERTISEMENT Journal of Chemical Theory and ComputationASAPArticle This publication is free to access through this site. Learn More CiteCitationCitation and abstractCitation and...

Have you heard about the 'Pauli principle'?

It was formulated by physics laureate Wolfgang Pauli who was born on this day in 1900.

His principle proposed that no two electrons in an atom could have identical sets of quantum numbers. It was later discovered that protons and neutrons in nuclei could also be assigned quantum numbers and that Pauli's principle applied here too.

Learn more: https://bit.ly/2J1kcyt