Also called cheminformatics, this field enables scientists to accurately analyze quantum data sets too complex to study without the aid of computational chemistry software. Computational chemistry ...

Computational chemists use high-performance computing to solve problems and create simulations that require massive amounts of data. Computational chemists must understand the underlying principles of ...

Analytical chemistry researchers at the University of Amsterdam's Van 't Hoff Institute for Molecular Sciences (HIMS) have ...

Titled "Machine Learning for Chemistry: Basics and Applications," this comprehensive review aims to bridge the gap between chemists and modern ML algorithms, providing insights into the potential ...

Computational chemist Connor W. Coley of the Massachusetts Institute of Technology argues that data-driven algorithms have utility and don’t deserve to be written off.

Using computational chemistry to create 'designer molecules' for industry. ScienceDaily . Retrieved June 3, 2025 from www.sciencedaily.com / releases / 2010 / 04 / 100401131101.htm ...

Computational chemistry has evolved into a cornerstone of modern chemical research, bridging stringent quantum mechanical principles with practical numerical simulations to predict and elucidate ...

The largest VQE experiment performed on a quantum computer up to date has used 12 qubits. An industrially relevant quantum computational advantage in quantum chemistry is expected to appear at around ...

The speed and agility of cloud computing opens doors to completing advanced computational chemistry workflows in days instead of months. Some computing challenges are so big that it's necessary to ...

This Collection aims to highlight research that advances our understanding of electronic structure and chemical dynamics, as well as the application of computational methodologies.