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.
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.
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.
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.
17:25–18:25 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.
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.
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