Given the emergence of data science and machine learning throughout all aspects of
society, but particularly in the scientific domain, there is increased importance placed on …

Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …

We present the ioChem-BD platform (www. iochem-bd. org) as a multiheaded tool aimed to
manage large volumes of quantum chemistry results from a diverse group of already …

Abstract Background The Avogadro project has developed an advanced molecule editor
and visualizer designed for cross-platform use in computational chemistry, molecular …

In recent years, modeling and simulation of materials have become indispensable to
complement experiments in materials design. High‐throughput simulations increasingly aid …

The expansive production of data in materials science, their widespread sharing and
repurposing requires educated support and stewardship. In order to ensure that this need …

Deep eutectic solvents (DES) formed by quaternary ammonium salts and hydrogen bond
donors are a promising green alternative to organic solvents. Their high viscosity at ambient …

Technological advances in high-throughput screening methods, combinatorial chemistry
and the design of virtual libraries have evolved in the pursuit of challenging drug targets …

A revision to Chemical Markup Language (CML) is presented as a XML Schema compliant
form, modularized into nonchemical and chemical components. STMML contains generic …

Recently, a number of organisations have called for open access to scientific information
and especially to the data obtained from publicly funded research, among which the Royal …