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