Molecular photoswitches offer precise, reversible photocontrol over biomolecular functions
and are promising light-regulated drug candidates with minimal side effects. Quantifying …

We tested the effect of different ways of sampling the initial conditions in surface hopping
simulations, with a focus on the initial energy distributions and on the treatment of the zero …

Bioluminescence of bacteria is widely applied in biological imaging, environmental toxicant
detection, and many other situations. Understanding the spectral tuning mechanism not only …

Molecular photoswitches permit using light to control protein activity with high
spatiotemporal resolutions, thereby alleviating the side effects of conventional …

Conical intersection (CI) seams are configuration spaces of a molecular system where two
or more (spin) adiabatic electronic states are degenerate in energy. They play essential …

Luminogens exhibiting aggregation-induced-emission characteristics (AIEgens) have been
designed as sensitive biosensors thanks to their “turn-on” fluorescence upon target binding …

In this work we untangle the ultrafast deactivation of high-energy excited states in four
naphthalene-based azo dyes. Through systematic photophysical and computational study …

We report new potential energy surfaces for six coupled 5 A′ states and 14 coupled 3 A′
states of O3. The new surfaces are created by parametrically managed diabatization by …

The photoisomerization dynamics of azo-escitalopram, a synthetic photoswitchable inhibitor
of the human serotonin transporter, is investigated in both gas-phase and water. We use the …

ReaxFF reactive force fields have been parameterized for the ground and first excited states
of azobenzene and its derivatives. In addition, an extended set of ab initio reference data …