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Searching Results for W1.12-16.09:
Overview talk on potential energy surfaces, Joel M. Bowman  (Emory University)
Fourier grid QM/MM simulations of the hydrated electron, John M. Herbert  (Ohio State University)
Automatic construction of ab initio potential energy surfaces, Donald L. Thompson  (University of Missouri)
Concluding discussion 1/12/2009, Bill Poirier  (Texas Tech University)
Using Diffusion Monte Carlo to investigate molecules that undergo large amplitude vibrational motions, Anne B. McCoy  (Ohio State University)
Bohmian mechanics with complex action: An exact formulation of quantum mechanics with complex trajectories, David J. Tannor  (Weizmann Institute of Science)
Geometric integrators for the Schrödinger equation: Splitting and Magnus integrators, Sergio Blanes  (Polytechnical University of Valencia)
A fast path integral method for liquid water, David E. Manolopoulos  (University of Oxford)
Quantum dynamics of complex-forming reactions, Hua Guo  (University of New Mexico)
Quantum molecular dynamics of complex systems studied with MCTDH: Dynamics and IR-spectroscopy of the protonated water dimer H5O2+ and its isotopologues, Hans-Dieter Meyer  (Ruprecht-Karls-Universität Heidelberg)
Reduced vs. full system-bath quantum dynamics: Vibrational excitation and relaxation of adsorbates at surfaces, Peter Saalfrank  (Universität Potsdam)
Concluding discussion 1/13/2009 morning session, Dmitri Babikov  (Marquette University)
Single-sweep methods for free energy calculations, Eric Vanden-Eijnden  (New York University)
Rare event statistics in molecular dynamics, Christof Schütte  (Freie Universität Berlin)
Recent progress in conformational analysis, Marcus Weber  (Konrad-Zuse-Zentrum für Informationstechnik (ZIB))
Concluding discussion 1/13/2009 afternoon session, Mark E. Tuckerman  (New York University)
Trajectory studies of gas/liquid reactions, George C. Schatz  (Northwestern University)
Nuclear-electronic orbital approach: Electron-proton correlation, multicomponent density functional theory, and tunneling splittings, Sharon Hammes-Schiffer  (Pennsylvania State University)
Path integral and semiclassical methods for quantum dynamics, Nancy Makri  (University of Illinois at Urbana-Champaign)
Concluding discussion 1/14/2009 morning session, Millard Alexander  (University of Maryland)
Overview talk: Free energies of chemical reactions in solution and in enzymes with Ab initio quantum mechanics/molecular mechanics methods, Weitao Yang  (Duke University)
Surface hopping dynamics with direct semiempirical solution of the electronic problem, Maurizio Persico  (Università di Pisa)
Self consistent polarization electronic structure, Gregory K. Schenter  (Pacific Northwest National Laboratory)
Concluding discussion 1/14/2009 afternoon session, Gilles H. Peslherbe  (Concordia University)
The X-Pol potential: an explicit polarization quantum mechanical force field for condensed phase and protein dynamics, Jiali Gao  (University of Minnesota)
Dynamics on the nanoscale: Time-domain ab initio studies of quantum dots and carbon nanotubes, Oleg Prezhdo  (University of Washington)
Optimizing efficiency in replica-exchange molecular dynamics and avoiding the traps of Langevin dynamics, Adrian E. Roitberg  (University of Florida)
Multilayer multiconfiguration time-dependent Hartree theory, Haobin Wang  (New Mexico State University)
Dogmatic and pragmatic spirits in time-dependent density functional theory, Roi Baer  (Hebrew University)
Quantum dynamics of photoinduced processes in extended molecular systems, Irene Burghardt  (École Normale Supérieure)
Hybrid ab initio valence bond / molecular mechanics (VB/MM), a new method for calculating biochemical systems, Avital Shurki  (Hebrew University)
Concluding discussion 1/15/2009, Greg Scholes  (University of Toronto)
Adiabatic perturbation theory and the time-dependent Born-Oppenheimer approximation, Stefan Teufel  (Eberhard-Karls-Universität Tübingen)
Stable long-time semiclassical description of zero-point energy in high-dimensional molecular systems, Vitaly Rassolov  (University of South Carolina)
The time-dependent Born-Oppenheimer approximation, crossings, and avoided crossings, George A. Hagedorn  (Virginia Polytechnic Institute and State University)
Well defined and accurate semiclassical surface hopping propagators and wave functions, Michael F. Herman  (Tulane University))
Concluding discussion 1/16/2009, David F. Coker  (Boston University)
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