The complete active space self-consistent field (CASSCF) method has seen broad adoption due to its ability to describe the electronic structure of both the ground and excited states of molecules ov...

Nature Communications - Theoretical estimations of solvation free energy by continuum solvation models are generally not accurate. Here the authors report a polarizable force field fitted entirely...

If artificial intelligence can revolutionise chess, what might it do to chemistry?

Researchers create novel molecules that serve as ziplines for energy. In the 19th century, the scientific community puzzled over how the atoms in the mysterious compound benzene were arranged. This "aromatic" molecule soon proved to have a surprisingly simple…

An extremely fast microscope allows unprecedented insights into the dynamics of electrons in molecules.

Carbon nanotubes are of great interest in both scientific research and commercial applications thanks to the unique properties of the material. A new thesis at Karlstad University looks at how the atomic ...

Curses based ASCII molecule viewer for terminals. Contribute to dewberryants/asciiMol development by creating an account on GitHub.

This website allows to predict and interactively analyze IR spectra.

Researchers have known about high-temperature superconducting copper-based materials, or cuprates, since the 1980s. Below a certain temperature (approximately -130 degree Celsius), electrical resistance ...

A successful partnership to help make aspects of chemistry research faster and more productive was recently renewed for another four years.

For 15 years, scientists have been baffled by the mysterious way water flows through the tiny passages of carbon nanotubes—pipes with walls that can be just one atom thick. The streams have confounded ...

Posted by Nicholas Rubin and Charles Neill, Research Scientists, Google AI Quantum Accurate computational prediction of chemical processe...

Online congress discussing state of the art computational chemistry