We quantify the nonadiabatic contributions to the vibronic sidebands of equilibrium and explicitly time-resolved nonequilibrium photoelectron spectra for a vibronic model system of trans-polyacetylene. Using exact diagonalization, we directly evaluate the sum-over-states expressions for the linear-response photocurrent. We show that spurious peaks appear in the Born-Oppenheimer approximation fo...

The acylation mechanism of a prototypical serine protease trypsin and its complete free energy reaction profile have been determined by Born-Oppenheimer ab initio QM/MM molecular dynamics simulations with umbrella sampling.

We study magnetic traps with very high trap frequencies where the spin is coupled to motion of atom. This allows us investigate how Born–Oppenheimer approximation fails and effective electric fields appear as consequence non-adiabatic dynamics. The results are based on exact numerical diagonalization full Hamiltonian describing coupling between internal external degrees freedom. position in ene...