NHR-Atomistic Simulation Symposium 2022

Contribution List

16. Opening

Petra Imhof

11/28/22, 2:00 PM

Day 1

1. Machine-learning enhanced exploration of chemical reaction networks

Markus Reiher

11/28/22, 2:10 PM

Day 1

2. Atomistic Simulations with High-Dimensional Neural Network Potentials

Jörg Behler

11/28/22, 2:50 PM

Day 1

3. Application of flexible hybrid density functionals to molecule-solid interfaces in dye-sensitized solar cells

Hilke Bahmann

11/28/22, 3:50 PM

Day 1

4. Ab initio path integral Monte Carlo simulation of electrons at extreme conditions

Tobias Dornheim

11/28/22, 4:30 PM

Day 1

5. Accelerating Density Functional Theory with Neural Networks

Attila Cangi

11/28/22, 4:50 PM

Day 1

6. Exploring Catalytic Reaction Networks with Machine Learning

Karsten Reuter

11/28/22, 5:30 PM

Day 1

7. Massively parallel quantum chemistry with the density-based many body expansion

Christoph Jacob

11/28/22, 6:10 PM

Day 1

8. Tailored quantum chemistry for electronic interaction energies, potential energy surfaces, and vibrational wave functions

Carolin König

11/29/22, 2:10 PM

Day 2

9. Modelling Meets Chemical Synthesis: Zwitterions and Diradicals for Catalysis and Organic Electronic Materials

Dominik Munz

11/29/22, 2:50 PM

Day 2

10. The Algorithms for Lattice Fermions (ALF) Library: A toolbox to for simulations of strongly correlated electron systems

Fakher Assaad

11/29/22, 3:10 PM

Day 2

11. Computer simulation of glassforming systems (under shear)

Jürgen Horbach

11/29/22, 3:50 PM

Day 2

12. Extracting memory-dependent friction from large-scale protein folding simulations

Benjamin Dalton

11/29/22, 4:30 PM

Day 2

13. Liquid flow through nanoporous media

Roya Ebrahimi Viand

11/29/22, 4:50 PM

Day 2

14. Biomolecular Reaction Coordinates

Gerhard Stock

11/29/22, 5:30 PM

Day 2

15. Combining Molecular Simulation with Machine Learning

Marcus Weber

11/29/22, 6:10 PM

Day 2