The Chemistry Department, Faculty of Science, Zagreb, September 15-16, 2023
The Book of Abstracts is available here.
Pre-conference workshop
Friday, September 15th, 2023
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
08:45 – 09:00 Opening addresses
1st session (moderator: Darko Babić)
09:00 – 09:30 Marin Sapunar (RBI)
Determining neutral fragments formed by electron impact excitation of large molecules (IL)
09:30 – 10:00 Vedran Miletić and Matea Turalija (FIDT, Rijeka)
Molecular dynamics simulation for exascale supercomputing era: scientific research and software engineering challenges (IL)
10:0 – 10:15 Gordan Horvat (DC-FS, Zagreb)
On the interface between experiment and computation, the experimentalists viewpoint (CL)
10:15 – 10:30 Gaëlle Bouder (UPPA, Pau, France) and Philippe Carbonniere
Degradation of the interface between fluorinated polymer electrolyte and lithium metal anode using first-principles theory (CL)
10:30 – 11:00 Coffee break
2nd session (moderator: Robert Vianello)
11:00 – 11:30 Ivan Kodrin (DC-FS, Zagreb), Ivana Biljan, Marijana Ðaković and Mojca Čakić Semenčić
Computational chemistry as a tool for the design of functional materials (IL)
11:30 – 12:00 Višnja Stepanić (RBI, Zagreb), Zlatko Brkljača and Maja Majerić Elenkov
Computational insights into the biocatalytic activity of C-type halohydrin dehalogenase HheC (IL)
12:00 – 12:15 Giovana Miti Aibara Paschoal (UPPA, Pau, France), William Lafargue-Dit-Hauret, Roger C. Hiorns and Didier Bégué
Molecular design and computational investigation of optoelectronic properties of conjugated polymers for OPV cells (CL)
12:15 – 12:30 Luis Acevedo (UPPA, Pau, France), Jimmy Castillo and Germain Salvato Vallverdu
Aggregation phenomenon and effects of trapped compounds in complex mixture by molecular dynamics simulations (CL)
12:30 – 12:45 Emir Imamagić, Kristijan Mrkalj (Srce), Tomica Hrenar, Darko Babić and Borislav Kovačević
Computational chemistry on the Supek supercomputer (CL)
12:45 – 14:30 Lunch break
3rd session (moderator: Ivan Kodrin)
14:30 – 15:00 Zoran Štefanić (RBI, Zagreb), Aleksandra Maršavelski and Boris Gomaz
Allosteric communication in enzymes through advanced visualization of MD simulations (IL)
15:00 – 15:30 Karlo Sović (DC-FS, Zagreb)
Modelling multidimensional potential energy surfaces by deep reinforcement learning (IL)
15:30 – 16:00 Marina Juribašić (RBI, Zagreb)
Computational study of deuteration of palladated azobenzenes by cysteine-d4 (IL)
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
Insights into the impact of gold nanoclusters Au10SG10 on human microglia (CL)
16:15 – 16:30 Marina Šekutor (RBI, Zagreb)
Characterization of diamondoid clusters emerging in helium nanodroplets (CL)
16:30 – 16:45 Bruno Mladineo (RBI, Zagreb)
A machine learning approach to study of thermosalient molecular crystals (CL)
16:45 – 16:50 Concluding remarks
Poster and e-poster session with more coffee
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
(IL): invited lecture, (CL): contributed lecture
More photographs from the meeting can be found here.