The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …

In this Perspective, we outline the essential physicochemical aspects that need to be
considered when building a reliable approach to describe absorption properties of solvated …

Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …

The development of organic electro-optic (EO) materials that concurrently possess a high
electro-optic coefficient (r 33), high index of refraction, and long-term or high-temperature …

We present a thorough investigation into the efficacy of 19 density functional theory (DFT)
functionals, relative to RI-CC2 results, for computing two-photon absorption (2PA) cross …

We present a general mixed quantum classical method that couples classical molecular
dynamics (MD) and vibronic models to compute the shape of electronic spectra of flexible …

Including both environmental and vibronic effects is important for accurate simulation of
optical spectra, but combining these effects remains computationally challenging. We outline …

Simulating optical spectra in the condensed phase remains a challenge for theory due to the
need to capture spectral signatures arising from anharmonicity and dynamical effects, such …

Characterizing the photochemical reactivity of transient volatile organic compounds (VOCs)
in our atmosphere begins with a proper understanding of their abilities to absorb sunlight …

The absorption and emission spectral shapes of a flexible organic probe, the
distyrylbenzene (DSB) dye, are simulated accounting for the effect of different environments …