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!