Programme
Monday 16th April
10.30 Registration, Tea and Coffee
Session One Transition State Finding Methods
11.00 Dr B. P. Uberuaga - Los Alamos National Laboratory - Methods for finding transition states and simulating rare event dynamics
11.40 Dr M. Basham - Reading University - Kinetic phase diagrams for island nucleation and growth using accelerated dynamics
12.20 Lunch
Session Two Transition State Finding Methods
13.40 Dr S.D. Kenny - Loughborough University - The dimer method applied to diffusion in Fe-P systems
14.20 Prof. K. Fichthorn - Pennsylvania State University - Kinetic Monte Carlo simulations
15.00 Tea and Coffee - Poster Session
Session Three Accelerated Molecular Dynamics Methods
15.30 Dr A. Voter - Los Alamos National Laboratory - Accelerated molecular dynamics methods
16.10 Dr A. Brukhno - Bradford University - An improved Wang-Landau Monte Carlo scheme
16.50 Prof. R. Smith - Loughborough University - Using TAD to simulate radiation damage evolution in Spinels
Tuesday 17th April
Session Four Metadynamics Methods
9.00 Dr A. Laio - SISSA Trieste - Simulating rare events by metadynamics in material science and biophysics
9.40 Dr D. Quigley - University of Warwick - Metadynamics for simulating crystal nucleation (movie1) (movie2) (movie3) (movie4) (movie5)
10.20 Tea and Coffee - Poster Session
Session Five Other Long Time Scale Techniques
10.50 Prof. R. Elber - Cornell - The allosteric transition in Scapharca haemoglobin
11.30 Dr T. Bartsch - Loughborough University - Time-dependent transition state theory
12.10 Prof. R. Hernandez - Georgia Institute of Technology - Stochastic and molecular dynamics of adsorbates on metal surfaces
12.50 Lunch
14.00 Close of Meeting
The workshop was co-supported by the EPSRC projects A Multiscale Modelling Approach to Engineering Functional Coatings and Structural Modelling of the Biological Interface with Materials
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