Program
The book of abstracts of the conference, including also posters and program, is available for download.
Monday July 22
8:00 Welcome coffee and registration
9:15 Opening Remarks
Chair: Michele Ceriotti
9:30 Alessandro Curioni: My take on molecular simulations for materials design: past, present and future
10:00 Mariana Rossi: Structure and Dynamics of Molecular Crystals
10:30 Coffee Break
Chair: Juerg Hutter
11:00 Christoph Dellago: Fluctuating interfaces and the bulk melting of ice
11:30 Yoshitaka Tateyama: DFT sampling approach of interface and surface processes in battery and catalyst
12:00 Lunch
Chair: Thomas Kuehne
13:30 Yi Qin Gao: Dynamic Electric Field Effects on Claissen Rearrangement Reaction
14:00 Fabio Pietrucci: Towards a general approach to chemical reactions in solution
14:30 Roger Rousseau: Theoretical mechanistic studies of electrochemical hydrogenation of organic compounds
15:00 Coffee Break
Chair: Annabella Selloni
15:30 Omar Valsson: Recent Developments and Applications of Variationally Enhanced Sampling
16:00 James Kermode: Multiscale QM/MM modelling of rare events in materials chemomechanics
Tuesday July 23
Chair: Michele Parrinello
9:30 Giulia Galli: Sorting through messy solids and liquids with first principles molecular dynamics
10:00 Michiel Sprik: From electrode to interface potentials
10:30 Coffee Break
Chair: Vanda Glezakou
11:00 Marcella Iannuzzi: Molecules at the Electrochemical interface: Understanding Experiments with Simulations
11:30 Oliviero Andreussi: Continuum Approaches in Electrochemistry
12:00 Lunch
Chair: Nicola Marzari
13:30 Michele Vendruscolo: Principles of Protein Structural Ensembles Determination
14:00 Luca Ghiringhelli: Charting spaces of materials properties
14:30 Giovanni Piccini: Enhancing efficiency and accuracy in chemical reactions sampling
15:00 Coffee Break
16:00 Flash talks
17:30 - 19:30 Posters Session
Wednesday July 24
Chair: Roberto Car
9:30 Ali Hassanali: Wild Fluctuations in Liquid Water
10:00 Chris Mundy: Ions in aqueous solution: From intrinsic to collective properties
10:30 Coffee Break
Chair: François Gygi
11:00 Akihiro Morita: Microscopic Dynamics and Kinetics at Liquid-Liquid Interfaces
11:30 Sara Bonella: Zero mass constraints for the evolution of adiabatically separated systems
12:00 Lunch Break
Chair: Jun Cheng
13:30 Mike Finnis: Calculation of high-temperature properties of ZrC and MAX phases
14:00 Livia Bartók-Partay: Nested sampling for exploring potential energy landscapes
14:30 Coffee Break
Chair: Ryosuke Jinnouchi
15:00 Jutta Rogal: Path collective variables for enhanced sampling of structural phase transformations
15:30 Federico Grasselli: Topological quantisation and gauge invariance of charge transport in liquid insulators
16:00 Panel Discussion
17:00 Concluding Remarks