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

A detailed understanding of the properties of electronic excited states and the reaction
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …

It is widely recognized nowadays that conical intersections of molecular potential-energy
surfaces play a key mechanistic role in the spectroscopy of polyatomic molecules …

We introduce a new method for optimizing minimal energy conical intersections (MECIs),
based on a sequential penalty constrained optimization in conjunction with a smoothing …

Crossings of electronic potential energy surfaces in nuclear configuration space, known as
conical intersections, determine the rates and outcomes of a large class of photochemical …

Our picture of reactions on electronically excited states has evolved considerably in recent
years, due to advances in our understanding of points of degeneracy between different …

A surface-hopping algorithm recently derived from the exact factorization approach, SHXF
[Ha et al. J. Phys. Chem. Lett. 2018, 9, 1097], introduces an additional term in the electronic …

A methodology to locally characterize conical intersections (CIs) between two adiabatic
electronic states for which no nonadiabatic coupling (NAC) vectors are available is …

The involvement of three-state conical intersections in the photophysics and radiationless
decay processes of the nucleobases has been investigated using multireference …

The role of extended seams of conical intersection in excited‐state mechanisms is reviewed.
Seams are crossings of the potential energy surface in many dimensions where the decay …