Due to uncertainty related to the pandemic the meeting will be held online using Zoom. Direct any questions to the organizer Erik Tellgren.
Registration
Register using this form. Invitation links to the Zoom meeting will be sent out to registered email addresses shortly before the meeting.
Submissions for scientific presentations
Participants are encouraged to sign up for time slots for scientific presentations. Roughly 25 minutes + 5 minutes discussion. In the event of very many submissions, speakers will be selected to ensure a good geographical representation from major institutions of computational research.
Program
Monday, November 29
Session I – 09:00 - 10:10
- 09:00 — 09:10 Opening
- 09:10 — 09:45 Anders Hutcheson (NTNU)
Convergence of the electronic density for a target region in cluster models of molecular crystals - 09:45 — 10:20 Alexander Paul (NTNU)
Multilevel CC3
10:20 — 10:40 Break
Session II – 10:40 - 11:50
- 10:40 — 11:15 Jonas Ekeli (UiB)
Computational Design of Stable Ruthenium-Based Olefin Metathesis Catalysts - 11:15 — 11:50 Christian Sant Gjermestad (UiB)
The Role of the Cyclopentadienol Ligand in Reduction of Phenols to Aromatics with the Ir(H)2(4Ph)(CpOH)(PPh3) Precursor
11:50 — 13:00 Lunch
Session III – 13:00 - 14:10
- 13:00 — 13:35 Morten Tysse (UiB)
Electrocatalytic Reduction of CO2 to CO Mediated by Metal Porphyrins: Insights from DFT - 13:35 — 14:10 Mahika Luthra (UiO)
Mechanistic Insight into the Electrochemical Reduction of CO2 using Molecular Catalysts
14:10 — 14:25 Break
Session IV – 14:25 - 15:35
- 14:25 — 15:00 Rosario Roberto Riso (NTNU)
Molecular orbital theory in cavity QED environments - 15:00 — 15:35 Bjarte Aarmo Lund (UiT)
The cofactor-independent proline racemase: A DFT/EVB study
15:35 — 15:50 Break
15:50 — 16:50 NKS administration
- Year report (Thomas Bondo Pedersen)
- Accounts (Ida-Marie Høyvik)
- Election of board members
- Evt
Tuesday, November 30
Session I – 09:00 - 10:20
- 09:00 — 09:05 Opening
- 09:05 — 09:50 Stella Stopkowicz (UiO + University of Mainz)
High-accuracy electronic structure, finite magnetic fields, and spectra from white dwarf stars - 09:50 — 10:25 Regina Matveeva (NTNU)
Grand canonical Hartree-Fock theory
10:25 — 10:45 Break
Session II – 10:45 - 11:55
- 10:45 — 11:20 Sarai Dery Folkestad (NTNU)
eT - a new quantum chemistry program - 11:20 — 11:55 Tor Strømsem Haugland (NTNU)
Intermolecular interactions in cavity QED
11:55 — 13:00 Lunch
Session III – 13:00 - 14:45
- 13:00 — 13:45 Thereza Soares (UiO + University of São Paulo)
Simulations of Bacterial Outer Membranes - 13:45 — 14:20 Eirill Hauge (UiO)
Extrapolating the electric dipole moment of real-time electronic structure calculations
14:20 — 14:40 Break
Session IV – 14:40 - 16:00
- 14:40 — 15:15 Audun Skau Hansen (UiO)
BraketLab - a computational approach for teaching introductory quantum chemistry - 15:15 — 15:50 Petra Imhof (Friedrich-Alexander University, Erlangen-Nürnberg)
Sampling proton transfer by a network approach - 15:50 — 16:00 Closing
NKS membership
While the meeting is open to non-NKS members, all participants are strongly encouraged to become members of the NKS and its Quantum and Computational Chemistry chapter. Please sign up here.