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 …

Photochromic switches that are able to transmit information in a quick fashion have attracted
a growing interest within materials science during the last few decades. Although very fast …

The development of variational density functional theory approaches to excited electronic
states is impeded by limitations of the commonly used self-consistent field (SCF) procedure …

Photochemical reactions in solution are governed by a complex interplay between transient
intramolecular electronic and nuclear structural changes and accompanying solvent …

Azobenzenes are without a doubt the most widely used light-induced switching units, and
there is a plethora of application examples ranging from supramolecular chemistry to …

We report x-ray free electron laser experiments addressing ground-state structural dynamics
of the diplatinum anion Pt 2 POP 4 following photoexcitation. The structural dynamics are …

Molecular‐level understanding of photoinduced processes is critically important for
breakthroughs in transformative technologies utilizing light, ranging from photomedicine to …

In this work, we present a novel method to directly calculate targeted electronic excited
states within a self-consistent field calculation based on constrained density functional …

Elucidation of the mechanism for optical spin initialization of point defects in solids in the
context of quantum applications requires an accurate description of the excited electronic …

Density functional calculations of Rydberg excited states up to high energy are carried out
for several molecules using an approach where the orbitals are variationally optimized by …