Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

The spectroscopic differences between J and H-aggregates are traditionally attributed to the
spatial dependence of the Coulombic coupling, as originally proposed by Kasha. However …

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

Exciton sizes and electron-hole binding energies, which are central properties of excited
states in extended systems and crucial to the design of modern electronic devices, are …

As a minimal model of the chromophore of rhodopsin proteins, the penta-2, 4-dieniminium
cation (PSB3) poses a challenging test system for the assessment of electronic-structure …

Computational spectroscopy is becoming a mandatory tool for the interpretation of the
complex, and often congested, spectral maps delivered by modern non-linear multi-pulse …

We report the implementation and evaluation of a perturbative, density-based correction
scheme for vertical excitation energies calculated in the framework of a polarizable …

Density functional theory (DFT) is the workhorse of computational quantum chemistry. One
of its main limitations is that choosing the right functional is a non-trivial task left for human …

Perovskite solar cells (PSC) are the third‐generation solar cells, which have a low
production cost and have achieved similar laboratory scale efficiencies as the first …