Workshop II: Bridging Scales from Atomistic to Continuum in Electrochemical Systems

Part of the Long Program Bridging the Gap: Transitioning from Deterministic to Stochastic Interaction Modeling in Electrochemistry
October 6 - 10, 2025

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, October 6, 2025

Morning Session
8:00 - 8:55 Check-In/Breakfast (Hosted by IPAM)
8:55 - 9:00 Welcome and Opening Remarks

SESSION CHAIR: Katsuyo Thornton
9:00 - 9:50
Karsten Reuter (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

First-Principles based Modelling of Electrocatalysis Beyond the Potential of Zero Charge
PDF Presentation
10:00 - 10:15 Break
10:15 - 11:05
Richard Hennig (University of Florida)

 

11:15 - 11:30 Break
11:30 - 12:20
12:30 - 2:30 Lunch (on your own)

Afternoon Session

SESSION CHAIR: Katsuyo Thornton
2:30 - 3:20
Mauro Maggioni (Johns Hopkins University)


PDF Presentation
3:30 - 4:00 Break
4:00 - 4:30 Lightning Poster Round
4:30 - 6:00 Poster Session & Reception (Hosted by IPAM)

Tuesday, October 7, 2025

Morning Session
8:00 - 8:55 Check-In/Breakfast (Hosted by IPAM)

SESSION CHAIR: Richard Henning
9:00 - 9:50
Graeme Henkelman (University of Texas at Austin)

Correlating structure and function for nanoparticle catalysts
PDF Presentation
10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20
12:30 - 2:30 Lunch (on your own)

Afternoon Session

SESSION CHAIR: Richard Henning
2:30 - 3:20
3:30 - 4:00 Break
4:00 - 4:50

Wednesday, October 8, 2025

Morning Session
8:00 - 8:55 Check-In/Breakfast (Hosted by IPAM)

SESSION CHAIR: Mauro Maggioni
9:00 - 9:50
Manuel Landstorfer (Weierstraß-Institut für Angewandte Analysis und Stochastik (WIAS))

Continuum Thermodynamic Models for Electrochemical Interfaces
PDF Presentation
10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20
Juergen Fuhrmann (Weierstraß-Institut für Angewandte Analysis und Stochastik (WIAS))

"Continuum scale electrolyte simulations based on finite volume methods"
PDF Presentation
12:30 - 12:40 Group Photo
12:40 - 2:30 Lunch (on your own)

Afternoon Session

SESSION CHAIR: Mauro Maggioni
2:30 - 3:20
3:30 - 4:00 Break
4:00 - 5:00

Thursday, October 9, 2025

Morning Session
8:00 - 8:55 Check-In/Breakfast (Hosted by IPAM)

SESSION CHAIR: Juergen Fuhrmann
9:00 - 9:50
Michael Herbst (École Polytechnique Fédérale de Lausanne (EPFL))

Algorithmic differentiation (AD) for plane-wave DFT
PDF Presentation
10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20
12:30 - 2:30 Lunch (on your own)

Afternoon Session

SESSION CHAIR: Juergen Fuhrmann
2:30 - 3:20
Daniel Schwalbe-Koda (University of California, Los Angeles (UCLA))

Bridging Scales in Materials Modeling with Atomistic Simulations, Information Theory, and Generative Models
PDF Presentation
3:30 - 4:00 Break
4:00 - 5:00 Discussion

Friday, October 10, 2025

Morning Session
8:00 - 8:55 Check-In/Breakfast (Hosted by IPAM)

SESSION CHAIR: Graeme Henkelman
9:00 - 9:50
Roman Grigoriev (Georgia Institute of Technology)

Bridging scales using physically-informed machine learning
PDF Presentation
10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20
Chong Liu (University of California, Los Angeles (UCLA))