Sekcija za teorijsku i računalnu kemiju HKD-a

11/01/2026

We are excited to announce Computational Chemistry Day 2026, which will take place on May 8-9 2026, at the “Ruđer Bošković”   Institute   and University Computing Centre (SRCE) in Zagreb.

10/12/2024

Summer School on Biomolecular Simulations 2025.
8 – 13 June 2025, Science and Technology Park of Sardinia, P**a, Italy.
https://bioexcel.eu/events/summer-school-on-biomolecular-simulations-2025/

31/10/2022

U utorak, 8. 11. 2022. u 11 h u predavaonici III. krila IRB-a dr. sc. Dražen Petrov (University of Natural Resources and Life Sciences, Beč) održat će predavanje pod naslovom "Molecular modeling: from biomolecules to soil".

11/08/2022

Poštovane kolegice i kolege,

Obavještavam vas da će u srijedu 17.08.2022. god. s početkom u 11:00 sati dr. sc. Antonio Prlj održati pristupno predavanje pod naslovom

"Quantifying electronic phenomena in organic systems: from molecules to materials".

Predavanje ce biti održano na Zoom platformi i moći će se pratiti putem poveznice:

https://zoom.us/j/96136805227?pwd=Q2NucHBNdXgxNXR6RklRUXRoaThhUT09
Meeting ID: 961 3680 5227
Passcode: 145645

Sažetak predavanja:
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Computational theoretical chemistry has matured enough that today theory does not only help us to interpret experimental data, but it often provides a framework to design new experiments, while sometimes giving valuable results when experiments are challenging or not possible to conduct. To illustrate this, I will present several examples from my own research: 1) quantifying intramolecular interactions, 2) designing organic electronic materials with improved optoelectronic properties, 3) employing nonadiabatic dynamics to quantify radiative and nonradiative processes in fluorescent molecules and 4) computing the photolysis rates for relevant atmospheric molecules. I will explain the remaining challenges regarding these research topics, and lay out a plan for my future research, with a particular focus on bridging gaps between different time scales (ultrafast vs. slow processes) and different length scales (small vs. large molecules and materials).

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