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Nuclear-electronic orbital approach: Electron-proton correlation, multicomponent density functional theory, and tunneling splittings
Presenter
- Sharon Hammes-Schiffer
January 14, 2009
IMA
Surface hopping dynamics with direct semiempirical solution of the electronic problem
Presenter
- Maurizio Persico
January 14, 2009
IMA
Overview talk: Free energies of chemical reactions in solution and in enzymes with Ab initio quantum mechanics/molecular mechanics methods
Presenter
- Weitao Yang
January 14, 2009
IMA
Reduced vs. full system-bath quantum dynamics: Vibrational excitation and relaxation of adsorbates at surfaces
Presenter
- Peter Saalfrank
January 13, 2009
IMA
Quantum molecular dynamics of complex systems studied with MCTDH: Dynamics and IR-spectroscopy of the protonated water dimer H5O2+ and its isotopologues
Presenter
- Hans-Dieter Meyer
January 13, 2009
IMA
