Henry S. Rzepa

The Long and Winding Road towards FAIR Data as an Integral Component of the Computational Modelling and Dissemination of Chemistry

2021 · Israel Journal of Chemistry

Abstract Fifty years of the author‘s activities as a “computational chemist” are described, linked by the theme of scientific data. For the first half of this period, data was often handled in a very impoverished …

Teaching FAIR in Computational Chemistry: Managing and publishing data using the twin tools of Compute Portals and Repositories.

2022 · ChemRxiv

The history of the development of two tools for managing research resources and the data produced from them is summarised. These tools are a portal or electronic laboratory notebook for computational chemistry interfaced in one …