COMPUTATIONAL CHEMISTRY

**Definition:** This place covers:

Data processing methods or systems for the storage, retrieval, analysis, distribution or visualisation of physicochemical or structural data of chemical particles, elements, compounds, or mixtures.

Computational theoretical chemistry.

Computational materials science, i.e. data processing methods or systems for investigating physics or chemistry of new or existing materials or phenomena associated with their design, synthesis, processing, characterization, or utilisation.

This subclass also covers computational chemistry and computational materials science methods or systems where the digital data processing is inherent or implicit, although not explicitly mentioned.

**Glossary:** - design: Software-based creation or planning - handling: Covers retrieval, analysis, visualisation or storage - quantum chemistry: Branch of chemistry, in which quantum mechanics is applied to theoretical studies of chemical systems - molecular mechanics: Branch of chemistry, in which classical mechanics is applied to model molecular systems - molecular dynamics: Computer-based simulation method for studying movements of atoms and molecules in time by applying Newton's equations of motion and molecular mechanics force fields - in silico: Performed on a computer or via computer simulations