The acceleration in design of new metal organic frameworks (MOFs) has led scientists to
focus on high-throughput computational screening (HTCS) methods to quickly assess the …

With the booming of information technology, considerable progress has been witnessed in
information storage carriers, accompanied by soaring storage capacity. 3D codes as an …

Catalyst discovery is increasingly relying on computational chemistry, and many of the
computational tools are currently being automated. The state of this automation and the …

The explosion in the use of machine learning for automated chemical reaction optimization
is gathering pace. However, the lack of a standard architecture that connects the concept of …

The use of machine learning (ML) in catalysis has been significantly increased in recent
years due to the astonishing developments in data processing technologies and the …

The development of an electronic lab notebook (ELN) for researchers working in the field of
chemical sciences is presented. The web based application is available as an Open Source …

In an associated paper, we have described a reference implementation of Laplacian-
corrected naïve Bayesian model building using extended connectivity (ECFP)-and …

Metal–organic frameworks (MOFs), as novel porous crystalline materials with high porosity
and a large specific surface area, have been increasingly utilized for CO 2 adsorption …

In 2017 we began to discuss particular mathematical approaches to analyse the electronic
information on the huge network of chemical reactions, which has been constructed by …

Electronic laboratory notebooks have expanded the utility of the paper laboratory notebook
beyond that of a simple record keeping tool. Open electronic laboratory notebooks offer …