Program

Monday, November 28th

Session I: 11:25–12:10. Chair: Marco Foscato

  • 11:25–11:30 Opening: Vidar R. Jensen
  • 11:30–12:10 Keynote Lecture: Carles Bo

    Taming Computational Chemistry Data: ioChem-BD and Beyond.

12:10–13:10 Lunch

Session II: 13:10–14:40. Chair: Vidar R. Jensen

  • 13:10–13:50 Keynote Lecture: Heather J. Kulik

    Molecular Design Blueprints: Materials and Catalysts from New Simulation and Machine Learning Tools.

  • 13:50–14:10 Oral Presentation: Lucas Lang

    Leveraging Physical Knowledge in Equivariant Graph Neural Networks.

  • 14:10–14:30 Oral Presentation: Jonas Ekeli

    Protocols for Automated Evaluation of Olefin Metathesis Catalysts.

  • 14:30–14:40 Flash Presentation: Marcello Costamagna

    Taming cyclicity of Transition Metal Complexes in De Novo Design.

14:40–14:55 Break

Session III: 14:55–16:05. Chair: David Balcells

  • 14:55–15:15 Oral Presentation: Ole Swang

    Unimolecular Decomposition Reactions of Picric Acid and its Methylated Derivatives — A DFT Study.

  • 15:15–15:35 Oral Presentation: Tamal Das

    The Multiple Configurations of μ3-OH Functionalized UiO-MOFs and Its Potential Relevance in Carbon Capture and Conversion.

  • 15:35–15:55 Oral Presentation: Mohamed E. A. Safy

    Combining DFT and Volcano Plot Towards Discovering New Catalysts for CO2 Reduction to Methanol.

  • 15:55–16:05 Flash Presentation: Inga L. Schmidtke

    Computational Study on the Role of Carbene Substituents in a Au(I)‑Catalyzed C–H-Functionalization Reaction.

16:05–16:20 Break

Session IV: 16:20–17:10. Chair: Giovanni Occhipinti

  • 16:20–16:50 Invited Lecture: Ida-Marie Høyvik

    Particle-breaking wave function theory.

  • 16:50–17:10 Oral Presentation: Jonas Himmelstrup

    Redox and Proton-Coupled Electron Transfer Reactions of Samarium Diiodide: A Challenge for DFT.

17:10–17:25 Break

17:25–18:25 NKS Administration

19:00 Conference Dinner

Tuesday, November 29th

Session I: 08:30–09:50. Chair: Trygve Helgaker

  • 08:30–09:10 Keynote Lecture: Veronique Van Speybroeck

    Modeling Dynamic Processes in Realistic Nanostructured Materials at Operating Conditions.

  • 09:10–09:40 Invited Lecture: Sigbjørn Løland Bore

    Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations.

  • 09:40–09:50 Flash Presentation: Marco Bortoli

    Grignard Reactions at the Interface: Insights from Molecular Dynamics of a Deep Eutectic Solvent Mixture.

09:50–10:05 Break

Session II: 10:05–11:15. Chair: Knut Børve

  • 10:05–10:35 Invited Lecture: Markus Miettinen

    High-fidelity biomolecular modelling.

  • 10:35–10:45 Flash Presentation: Lukas Baldauf

    An Implicit Solvent Coarse-Grained Model for Alginate Hydrogels Crosslinked with Chitosan Oligomers.

  • 10:45–11:05 Oral Presentation: Titus S. van Erp

    Exchanging Replicas with Unequal Cost, Infinitely and Permanently.

  • 11:05–11:15 Flash Presentation: Daniel T. Zhang

    Rare Event Sampling of Ru2+/3+ Redox Reactions.

11:15–11:30 Break

Session III: 11:30–12:45. Chair: Thomas Bondo Pedersen

  • 11:30–12:00 Invited Lecture: Luca Frediani

    Density Functional Theory Calculations at the Basis Set Limit with Multiwavelets: from Benchmark Studies to Large Scale Systems.

  • 12:00–12:20 Oral Presentation: Laurens Peters

    The Berry Curvature of Molecules in Magnetic Fields: Models, Properties, and Approximations.

  • 12:20–12:40 Oral Presentation: Stella Stopkowicz

    High-Accuracy Developments for Molecules in Strong Magnetic Fields.

  • 12:40–12:45 Closing: Vidar R. Jensen

 

12:45–13:45 Lunch