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 …

Theoretical simulations of electronic excitations and associated processes in molecules are
indispensable for fundamental research and technological innovations. However, such …

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 …

In the past two decades, machine learning potentials (MLPs) have driven significant
developments in chemical, biological, and material sciences. The construction and training …

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 …

Light-induced chemical processes are ubiquitous in nature and have widespread
technological applications. For example, photoisomerization can allow a drug with a photo …

Conspectus Photochemical reactions are of great importance in chemistry, biology, and
materials science because they take advantage of a renewable energy source, mild reaction …

Multidimensional surfaces of quantum chemical properties, such as potential energies and
dipole moments, are common targets for machine learning, requiring the development of …

It is an important topic in environmental sciences to understand the behavior and toxicology
of chemical pollutants. Quantum chemical methodologies have served as useful tools for …

Photochemical [2+ 2]-cycloadditions store solar energy in chemical bonds and efficiently
access strained organic molecular architectures. Functionalized [3]-ladderdienes undergo …