Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

Since the electronic Schrödinger equation (SE) was first written down, it was clear that it
cannot be solved exactly for real molecular systems due to the electron-electron interaction …

The hemoprotein myoglobin is a model system for the study of protein dynamics. We used
time-resolved serial femtosecond crystallography at an x-ray free-electron laser to resolve …

The state of art of the DFT description of charge-transfer electronic excited states of (mostly)
d6 transition metal complexes is presented and discussed. A brief theoretical background …

Photosystem II (PSII) is a multisubunit pigment–protein complex that uses light-induced
charge separation to power oxygenic photosynthesis. Its reaction center chromophores …

Density functional theory (DFT) is nowadays one of the most popular methods for ground
state electronic structure calculations in quantum chemistry and solid state physics …

Time-dependent density-functional theory (TDDFT) extends the basic ideas of ground-state
density-functional theory (DFT) to the treatment of excitations and of more general time …

A series of four photodissociable Ru polypyridyl complexes of general formula [Ru (bpy)
2L2] 2+, where bpy= 2, 2′-bipyridine and L= 4-aminopyridine (1), pyridine (2), butylamine …

The electronic structures, spin-states, and geometrical parameters of tetra-, penta-, and hexa-
coordinated iron-porphyrins are investigated applying density functional theory (DFT) based …

The reaction of small ligands within the distal pocket of haem proteins such as myoglobin, to
form ligated, low-spin iron complexes is an archetypal spin-forbidden process in …