Computational and Quantum Chemistry

Scientists from Trinity College Dublin have created a computer program that "paints" the structure of molecules in the style of famous Dutch artist, Piet Mondrian, whose beautiful artworks will be instantly ...

Azure Quantum Elements has served an important role in helping scientists achieve breakthroughs in the pharmaceutical industry. Today, we’re announcing two new purpose-built capabilities in Azure Quantum Elements that will further increase the productivity and accessibility of chemistry and materials science research—Generative Chemistry and Accelerated DFT.

Complex with unusual spin state has implications for single-molecule magnets

🌟 Highlights (tldr) Further improvements to the new optimization framework, including default integrated Open Babel force fields (MMFF94, UFF, GAFF) New toolbar icons with light / dark theme from ...

The study of open-shell molecules, particularly those with high-spin ground states, has unveiled significant potential in organic electronics and magnetism. These molecules, characterized by unpaired ...

Bismuth species raises questions about the nature of aromaticity in molecules composed of heavier elements

A strange pattern has been discovered underlying the structures of most materials at the molecular level.

A new microscopy method has allowed researchers to detect tiny changes in the atomic-level architecture of crystalline materials—like advanced steels for ship hulls and custom silicon for electronics. ...

Imagine synthesizing and then testing over 50 different complex molecules to identify the most effective catalyst for a particular chemical reaction. The traditional approach to developing new catalysts ...