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 …

One of the most promising suggested applications of quantum computing is solving
classically intractable chemistry problems. This may help to answer unresolved questions …

Csp3–C cross-coupling by activating Csp3–H bonds is a dream reaction for the chemical
community, and visible light-induced transition metal-catalysis under mild reaction …

The advent of ever more powerful excited-state electronic structure methods has led to a
tremendous increase in the predictive power of computation, but it has also rendered the …

Among the many computational challenges faced across different disciplines, quantum-
mechanical systems pose some of the hardest ones and offer a natural playground for the …

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

The variational quantum eigensolver (VQE), a variational algorithm to obtain an
approximated ground state of a given Hamiltonian, is an appealing application of near-term …

Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …

Quantum computing has emerged as a promising platform for simulating strongly correlated
systems in chemistry, for which the standard quantum chemistry methods are either …

Carbon dots (CDs), including graphene quantum dots, carbon nanodots, carbon quantum
dots, and carbonized polymer dots, belong to extensively studied nanomaterials with a very …