Single-atom catalysts (SACs) have attracted extensive attention from researchers due to
their maximum atomic utilization, unique geometric configuration, and excellent activity and …

Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …

The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

Mechanochemistry with solvent‐free and environmentally friendly characteristics is one of
the most promising alternatives to traditional liquid‐phase‐based reactions, demonstrating …

Solar cells and optoelectronic devices are exposed to heat that degrades performance.
Therefore, elucidating temperature-dependent charge carrier dynamics is essential for …

Machine learning (ML) methods are being used in almost every conceivable area of
electronic structure theory and molecular simulation. In particular, ML has become firmly …

Molecular metal oxides or polyoxometalates (POMs) offer unrivaled properties in areas
ranging from catalysis and energy conversion through to molecular electronics, biomimetics …

In recent years, deep learning has become a part of our everyday life and is revolutionizing
quantum chemistry as well. In this work, we show how deep learning can be used to …

Revealing the origins of kinetic selectivity is one of the premier tasks of applied theoretical
organic chemistry, and for many reactions, doing so involves comparing competing …

Amino acids are among the building blocks of life, forming peptides and proteins, and have
been carefully 'selected'to prevent harmful reactions caused by light. To prevent …