Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

Bioluminescence is a phenomenon that has fascinated mankind for centuries. Today the
phenomenon and its sibling, chemiluminescence, have impacted society with a number of …

Computational models are an essential tool for the design, characterization, and discovery
of novel materials. Computationally hard tasks in materials science stretch the limits of …

In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of
computational methods from Hartree–Fock and density functional theory to various …

The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …

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

Ni 2, 2′–bipyridine (bpy) complexes are commonly employed photoredox catalysts of bond-
forming reactions in organic chemistry. However, the mechanisms by which they operate are …

Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …

The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …