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.
Telluride Intermediate School
725 W. Colorado Ave
Telluride CO 81435
Participant | Organization | ||||
Boninsegna, Lorenzo | Rice University | ||||
Brown, Paul | Baylor University | ||||
Elber, Ron | University of Texas at Austin | ||||
Gobbo, Gianpaolo | University of Edinburgh | ||||
Hudait, Arpa | UNIVERSITY OF UTAH | ||||
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 | ||||