Faggruppe for Kvantekjemi og modellering

Tirsdag 16.10
Hall A2, Rom Jan Mayen 3
Sesjon 1: Elektronstruktur
Ordstyrer: Trygve Helgaker, UiO
15.00 - 15.40 KM1 Applying coupled cluster theories to solids and surfaces in the thermodynamic limit.
Andreas Grüneis (TU Wien, Østerrike)
15.40 - 16.00 KM2 The Study of Coupled-Cluster Methods Using Strong Monotonicity.
André Laestadius (UiO)
16.00 - 16.20 KM3 An efficient pseudo-spectral method for the description of atomic electronic wave functions - application to the hydrogen atom in a uniform magnetic field.
Clemens Woywod (UiT)
16.20 - 16.50 Kaffepause
Sesjon 2: Multiskala modellering
Ordstyrer: Giovanni Occhipinti, UiB
16.50 - 17.20 KM4 Modelling nanoscale friction of adsorbed molecules.
Astrid de Wijn (NTNU)
17.20 - 17.40 KM5 Molecular dynamics in a density dependent inhomogeneous dielectric.
Sigbjørn Bore (UiO)
17.40 - 18.00 KM6 Self-Assembly of α Tocopherol Transfer Protein Nanoparticles: A Patchy Protein Model.
Raphael Peltzer (UiO)
Onsdag 17.10
Sesjon 3: Spektroskopi
Ordstyrer: Kenneth Ruud, UiT
15.00 - 15.40 KM7 DrawMol a new program to visualize molecular properties - Application to Magnetically Induced Current of Helicene molecules.
Vincent Liegeois (Universitet i Namur, Belgia)
15.40 - 16.00 KM8 Relativistic real-time and linear response TDDFT approaches to electron absorption and circular dichroism spectroscopies.
Lukas Konecny (UiT)
16.00 - 16.20 KM9 Time-Dependent Coupled-Cluster Theory
Thomas Bondo Pedersen (UiO)
16.20 - 16.50 Kaffepause
Sesjon 4: Lynpresentasjoner
Ordstyrer: Luca Frediani, UiT
16.50 - 18.00 KM10 Selective CO2 conversion with Rh/bisphosphine-thiourea (ZhaoPhos) catalyst.
Ljiljana Pavlovic (UiT)

KM11 Decarbonylative dehydration of fatty acids: New mechanistic insight.
Sondre H.H. Eliasson (UiB)

KM12 Hydrogenation of amides to methanol and amines. A computational point of view.
Lluís Artús Suàrez (UiO)

KM13 DigiBiotics: discovering novel antimicrobial molecules from Arctic marine fungi.
Karolina Solheimslid Eikås (UiT)

KM14 Peptide fibrillization revealed by two-photon absorption.
Maarten Beerepoot (UiT)

KM15 Molecular vibrations with polarizable embedding.
Karen O. H. Dundas(UiT)
19.30 - ... Faggruppemiddag
Torsdag 18.10
Sesjon 5: Biologiske systemer og materialer
Ordstyrer: Michele Cascella, UiO
08.30 - 09.10 KM16 RNA structure and dynamics combining molecular simulations and experiments.
Giovanni Bussi (SISSA, Trieste, Italia)
09.10 - 09.30 KM17  Role of time-reversal symmetry in relativistic band-structure calculations of solids.
Marius Kadek (UiT)
09.30 - 09.50 KM18 Contribution of the aromatic amino acids in membrane binding of peripheral proteins using Free Energy Perturbation.
Qaiser Waheed (UiB)
09.50 - 10.20 Kaffepause
Sesjon 6: Katalyse
Ordstyrer: Ainara Nova, UiO
10.20 - 10.50 KM19 Is Your Mechanism Correct?
Kathrin Hopmann (UiT)
10.50 - 11.10 KM20 Computational insights into the decomposition pathways of Ru-based olefin metathesis catalysts.
Marco Foscato (UiB)
11.10 - 11.40 KM21 Platform for Ontology Engineering and Evolution for Nano and Quantum Technologies.
Axel Peter Mustad (NQCG)
11.40 - 12.10 Årsmøte i faggruppen for Kvantekjemi og Modellering