title: Computational spectroscopy and reaction dynamics.
abstract: Physico- and bio-chemical processes on the femto- to picosecond time scale are ideally suited to be investigated with all-atom simulations. They include, amongst others, vibrational relaxation, ligand migration in sterically demanding environments (proteins, ices), or vibrational spectra. By comparing with experimental data, the results can be used to obtain an understanding of the mechanisms underlying the observations. Furthermore, most of these processes are sensitive to the intermolecular interactions. Therefore, detailed refinement of such interaction potentials is possible.
authors: Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel.
authors: Pierre-Andre
authors: PA
authors: Cazade
authors: Stephan
authors: S
authors: Lutz
authors: Myung Won
authors: MW
authors: Lee
authors: Markus
authors: M
authors: Meuwly
mesh_terms: D008024:Ligands; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D011506:Proteins / Q000737:chemistry; D011789:Quantum Theory; D013997:Time Factors; D014732:Vibration
chemical_list: D008024:Ligands; D011506:Proteins