Workshop Details
School of Molecular Kinetics
07/14/2014 - 07/18/2014
Meeting Description:

Understanding kinetics is essential for the elucidation of molecular processes in atmospheric sciences, chemical reactors, condensed phase chemistry, and biochemical reactions. This school is focused on the theory, algorithms, simulations methods, and analysis of molecular kinetics in the liquid phase. It provides a comprehensive coverage of the foundations of rate theory. Modern approaches to the study of kinetics, which routinely combine the use of computer simulations with analytic analysis, are covered as well. Topics to be covered include: (i) Stochastic processes: Langevin dynamics, Fokker-Planck Equation, Path Integral formulation, Generalized Langevin Equation, (ii) Crossing barriers: Transition State Theory, Kramers’ equation, Grote-Hynes theory, Transmission Coefficient, Dominant Paths, (iii) Simulation techniques: Kinetic Monte Carlo, Molecular Dynamics, Umbrella Sampling and Generalized Ensembles, (iv) Enhanced Sampling Techniques for Kinetics: Transition Interface Sampling, Forward Flux, Weighted Ensembles, and Milestoning. (v) Analyzing the results of simulations: Committors, Markov State Models, Transition Path Theory and Milestoning graphs, and Maxflux pathways.

Meeting Venue:

Telluride Intermediate School
725 W. Colorado Ave Telluride CO 81435

School of Molecular Kinetics Registered Meeting Participants:
Participant Organization
Boninsegna, Lorenzo Rice University
Brown, Paul Baylor University
Elber, Ron University of Texas at Austin
Gobbo, Gianpaolo University of Edinburgh
Makarov, Dmitrii UT Austin
Nguyen, Andrew University of Utah
Orland, Henri Institut de Physique Théorique, CEA-Saclay
Pratt, Adam University of Pittsburgh
Saglam, Ali Sinan University of Pittsburgh
Song, Bin University of Utah

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