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 …

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 …

DFTB3 is a recent extension of the self-consistent-charge density-functional tight-binding
method (SCC-DFTB) and derived from a third order expansion of the density functional …

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

A detailed understanding of the properties of electronic excited states and the reaction
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …

There is a clear need for computationally inexpensive electronic structure theory methods
which can model excited state potential energy surfaces. Time-dependent density functional …

Solute− solvent intermolecular photoinduced electron transfer (ET) reaction was proposed to
account for the drastic fluorescence quenching behaviors of oxazine 750 (OX750) …

To study the early time hydrogen-bonding dynamics of chromophore in hydrogen-donating
solvents upon photoexcitation, the infrared spectra of the hydrogen-bonded solute− solvent …

The great importance of ultrafast phenomena in photochemistry and photobiology has made
dynamics simulations an essential methodology in these areas. In this work, we present the …

The Self-consistent charge density functional tight-binding (SCC-DFTB) is an approximate
quantum chemical method derived from density functional theory (DFT) based on a second …