New Methods for the Description of Non-Covalent Interactions
Working Group 1 Meeting
Virtual
| Time | Title | Speaker |
|---|---|---|
| 11-11:40 | Linear-Scaling Systematic Molecular Fragmentation Approach /keynote lecture/ | Ugur Bozkaya (Hacettepe University) |
| 11:40-12:10 | Accurate Non-Covalent Interactions with Machine Learned Force Fields | Eric Boittier (University of Basel) |
| 12:10-12:40 | Dispersion energy based on the multiconfigurational wavefunction for π − π∗ and n − π∗ excited states | Agnieszka Krzeminska (Łódź Technical University) |
| 12:40-13:10 | Modelling excited states in the solid phase with symmetry adapted perturbation theory | Amir Sidat (Queen Mary University in London) |
| Lunch Break | ||
| 14:30-15:00 | The eChem Project: an Interactive Exploration of Quantum Chemistry with Jupyter Notebooks | Iulia Brumboiu (Nicolaus Copernicus University) |
| 15:00-15:30 | Generation of accurate multi dimensional potential energy surfaces of atmopheric relevant complexes: Application for CO2 – O2 system | Yosra Ajili (university of Tunis El-manar) |
| 15:30-16:00 | Explicit correlated f12 composite schemes for noncovalent systems: interaction energy and geometry | Silvia Alessandrini (University of Bologna) |
| 16:00-16:30 | Ionic Liquids Based Composite Materials for Energy and Environmental Application |
Prakash Muthuramalingam (SRM IST Kattankulathur) |
Organizers
Piotr Zuchowski – WG1 Leader and Alston Misquitta – WG1 co-Leader and María Pilar de Lara-Castells – Action Chair
