09:00 – 09:20 | Registration

09:20 – 09:30 | Opening

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Chair: Eveline Tiekink

09:30 – 09:45 | Jakob Schramm | Aromaticity of Adsorbed π-Electron Systems

09:45 – 10:00 | Jochen Eeckhoudt | Aromaticity Descriptors under Isotropic Pressure

10:00 – 10:15 | Davide Zeppilli | Radical Scavenging and Anti-Ferroptotic Molecular Mechanism of Olanzapine: Insight from a Computational Analysis

10:15 – 10:30 | Steven Beutick | Retro-Cope elimination of cyclic alkynes: reactivity trends and rational design of next-generation bioorthogonal reagents

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10:30 – 11:00 | Coffee break

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Chair: Angelina van Dam

11:00 – 11:15 | Franz Thiemann | Trends in the Reactivity of Pentacyclic Ether Derivatives on Silicon and Germanium Surfaces Revealed by Energy Decomposition Analysis for Extended Systems

11:15 – 11:30 | Siebe Lekanne Deprez | Effect of Chalcogen Atom Size on Hydrogen Bond Strength in Amide-based Linear Polymers

11:30 – 11:45 | Katarina A. Ćeranić | Unravelling the changes in the geometries of sandwich compounds induced by cation-π interactions – a DFT study

11:45 – 12:00 | Emma L. Hollis | [1,n]-Metal Migrations for Directional Translational Motion at the Molecular Level

12:00 – 12:15 | Soumya Ranjan Dash | Going where Experimentalists Fear to Tread: Computational Chemistry to the Rescue in Understanding XeO3 Chemistry

12:15 – 12:30 | Bin Wang | The description of Atom and Bond Reactivity in the Language of Conceptual Density (Matrix) Functional Theory

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12:30 – 13:30 | Lunch

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Chair: Siebe Lekanne Deprez

13:30 – 13:45 | Aleksandra L. Ptaszek | Ligand 1H NMR Chemical Shifts as Accurate Probes for Protein-Ligand Interactions in Solution

13:45 – 14:00 | Murillo H. Queiroz | H-Bonds between 1,3-Cyclopentadiene Derivatives and Water Clusters: Impact on Photochemical Ionization Pathways

14:00 – 14:15 | Sonja S. Zrilić | Nature of hydrogen bonds of coordinated glycine complexes with water

14:15 – 14:30 | Yuman Hordijk | Radical Addition Reactions: Hierarchical Ab initio Benchmark and DFT Performance Study

14:30 – 14:45 | Sizhuo Yu | Experimental Reconstruction of one-electron reduced density matrices

14:45 – 15:00 | Alessandro Rubbi | Oxidation of Diorganochalcogenides by H2O2 in Aqueous Solution

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15:00 – 15:30 | Coffee break

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Chair: Yuman Hordijk

15:30 – 15:45 | Joan Grèbol-Tomàs | Evaluating electronic aromaticity indicators from robust, cheap and error-free Hilbert-space partition schemes

15:45 – 16:00 | Eveline Tiekink | Origin of Catalysis in Cycloaddition Reactions of Tropone

16:00 – 16:15 | Miguel Gallegos | SchNet4AIM: Towards Explainable Chemical AI (XCAI)

16:15 – 16:30 | Inés Sánchez-Movellán | Superexchange Interaction: from First-Principles to Canonical Models

16:30 – 16:45 | Thakur Rochak Kumar Rana | Post-translational Modification: Covalent Modification of Amino Acids in Cytochrome P460 Cofactor Maturation

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16:45 – 16:55 | Closing

16:55 – 18:30 | Pizza and drinks

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