The Book of Abstracts is published and is available here.
Pre-conference workshop
Friday, September 15th, 2023 (Location: Department of Chemistry, Faculty of Science, Horvatovac 102a, P2 lecture hall)
16:00 – 19:00 Emir Imamagić (Srce, Zagreb) and Davor Šakić (FPB, Zagreb)
Introductory and Advanced Use of Scripting in Computational Chemistry
The Conference
Saturday, September 16th, 2023 (Location: Department of Chemistry, Faculty of Science, Horvatovac 102a, A1 lecture hall)
The registration desk will be open on Saturday, September 16th, in the lobby, starting at 08:00
08:45 – 09:00 Opening addresses
1st session (moderator: Darko Babić)
09:00 – 09:30 Marin Sapunar (RBI, Zagreb), invited lecture
Determining neutral fragments formed by electron impact excitation of large molecules
09:30 – 10:00 Vedran Miletić and Matea Turalija (FIDT, Rijeka), invited lecture
Molecular dynamics simulation for exascale supercomputing era: scientific research and software engineering challenges (pdf)
10:00 – 10:15 Gordan Horvat (DC-FS, Zagreb), contributed lecture
On the interface between experiment and computation, the experimentalists viewpoint
10:15 – 10:30 Gaëlle Bouder (UPPA, Pau, France) and Philippe Carbonniere, contributed lecture
Degradation of the interface between fluorinated polymer electrolyte and lithium metal anode using first-principles theory
Coffee break
2nd session (moderator: Robert Vianello)
11:00 – 11:30 Ivan Kodrin (DC-FS, Zagreb), Ivana Biljan, Marijana Ðaković and Mojca Čakić Semenčic, invited lecture
Computational chemistry as a tool for the design of functional materials
11:30 – 12:00 Višnja Stepanić (RBI, Zagreb), Zlatko Brkljača and Maja Majerić Elenkov, invited lecture
Computational insights into the biocatalytic activity of C-type halohydrin dehalogenase HheC
12:00 – 12:15 Giovana Miti Aibara Paschoal (UPPA, Pau, France), William Lafargue-Dit-Hauret, Roger C. Hiorns and Didier Bégué, contributed lecture
Molecular design and computational investigation of optoelectronic properties of conjugated polymers for OPV cells
12:15 – 12:30 Luis Acevedo (UPPA, Pau, France), Jimmy Castillo and Germain Salvato Vallverdu, contributed lecture
Aggregation phenomenon and effects of trapped compounds in complex mixture by molecular dynamics simulations
12:30 – 12:45 Emir Imamagić (Srce), Kristijan Mrkalj (Srce), Tomica Hrenar, Darko Babić and Borislav Kovačević, contributed lecture
Computational chemistry on the Supek supercomputer
Lunch break (ground floor)
3rd session (moderator: Ivan Kodrin)
14:30 – 15:00 Zoran Štefanić (RBI, Zagreb), Aleksandra Maršavelski and Boris Gomaz, invited lecture
Allosteric communication in enzymes through advanced visualization of MD simulations
15:00 – 15:30 Karlo Sović (DC-FS, Zagreb), invited lecture
Modelling multidimensional potential energy surfaces by deep reinforcement learning
15:30 – 16:00 Marina Juribašić (RBI, Zagreb), invited lecture
Computational study of deuteration of palladated azobenzenes by cysteine-d4
16:00 – 16:15 Željka Sanader Maršić (FS, Split), Dušica Maysinger, Evan Rizzel Gran, Adeola Shobo, Jun-Ray Macairan, Issan Zhang, Martina Perić Bakulić, Rodolphe Antoine, Gerhard Multhaup and Vlasta Bonačić-Koutecky, contributed lecture
Insights into the impact of gold nanoclusters Au10SG10 on human microglia
16:15 – 16:30 Marina Šekutor (RBI, Zagreb), contributed lecture
Characterization of diamondoid clusters emerging in helium nanodroplets
16:30 – 16:45 Bruno Mladineo (RBI, Zagreb), contributed lecture
A machine learning approach to study of thermosalient molecular crystals
16:45 – 16:50 Concluding remarks
Poster and e-poster session with more coffee (level -1)
17:15 – 17:30 Online polls for the best poster and the best e-poster
17:30 – 17:45 The best poster and the best e-poster awards
The prize for the best poster has been awarded to Nina Tokić, for the poster
Nina Tokić and Marko Tomislav Cvitaš
Vibrational Tunneling Spectra of the Water Hexamer Prism
while the prize for the best e-poster went to Matej Kožić, for the e-poster
Matej Kožić and Branimir Bertoša
Trajectory Maps: Protein Molecular Dynamics Visualization and Analysis
Congratulations to the winners!
