Atomistic simulations play a central role in many fields of science. However, their usefulness
is often limited by the fact that many systems are characterized by several metastable states …

Enhanced sampling algorithms have emerged as powerful methods to extend the utility of
molecular dynamics simulations and allow the sampling of larger portions of the configuration …

Molecular dynamics (MD) simulations have become an important tool for characterizing
mechanisms underlying complex processes, interpreting experimental measurements, and …

The ability of widely used sampling methods, such as molecular dynamics or Monte Carlo
simulations, to explore complex free energy landscapes is severely hampered by the …

The simplest cyanine dye series [H 2 N(CH) n NH 2 ] + with n = 1, 3, 5, 7, and 9 appears to
be a challenge for all theoretical excited-state methods since the experimental spectra are …

We present a systematic investigation of the structural relaxation in the excited state of
model retinal chromophores in the gas phase using the complete-active-space self-consistent …

Crystallization is a process of great practical relevance in which rare but crucial fluctuations
lead to the formation of a solid phase starting from the liquid. As in all first order first …

Bovine rhodopsin is the most extensively studied retinal protein and is considered the
prototype of this important class of photosensitive biosystems involved in the process of vision. …

Embedding potentials are frequently used to describe the effect of an environment on the
electronic structure of molecules in larger systems, including their excited states. If such …

The ability to predict accurate thermodynamic and kinetic properties in biomolecular systems
is of both scientific and practical utility. While both remain very difficult, predictions of …