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New Methods for the Description of Non-Covalent Interactions

Working Group 1 Meeting


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
Prakash Muthuramalingam  (SRM IST Kattankulathur)


Piotr Zuchowski and Alston Misquitta.

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