Adventures from numerical quantum chemical methods to biological systems and beyond

This is a conference to celebrate Dage Sundholm's 60th birthday and to highlight his scientific achievements.

Time and place: Jan. 15, 2018 8:30 AM – Jan. 17, 2018 2:00 PM, The Norwegian Academy of Science and Letters, Oslo, Norway

Dage in Ekebergparken investigating a triply twisted Möbius strip.

Conference

This conference is formally a CAS midterm meeting hosted by the Centre for Advanced Studies within the project "Molecules in extreme environments" and the Hylleraas Centre for Quantum Molecular Sciences. Since Dage Sundholm is a CAS fellow this midterm meeting provided an excellent opportunity to arrange a surprise meeting for him on the occation of his 60th birthday.

His impressive professional work apart, Dage is a terrific person, a good friend and a wonderful character. The responses to our invitation to the D60 conference were universally enthusiastic and we are delighted to present a quality-packed three-day program, where more than thirty prominent scientists in the field of theoretical chemistry and physics as well as computational biochemistry and experiment will present their recent work, creating a broad picture of the diversity of Dage's research.

Program

See the full program.

Program Monday 15 January

08:30 Registration opens

08:50 Opening - Trygve Helgaker

Session I – 09:00 - 10:30, Chair: Toomas Tamm

09:00 - 09:30 Kai Nordlund
- Development of interatomic potentials for matter and antimatter: 20 years of collaboration with Dage
09:30 - 10:00 Per-Åke Malmqvist
- The lowest potential functions for the lowest S=n/2 (n=1,3,...,11) states of the dichromium cation
10:00 - 10:30 Pekka Pyykkö
- Determination of nuclear quadrupole moments

10:30 - 11:00 Coffee

Session II – 11:00 - 12:30, Chair: Susi Lehtola

11:00 - 11:30 Christian Ochsenfeld
- Linear- and sublinear-scaling quantum-chemistry methods
11:30 - 12:00 Jeppe Olsen
- A revisit to perturbation expansions of the two-state problem
12:00 - 12:30 Poul Jørgensen
- Cluster perturbation theory for energies and molecular properties including excitation energies

12:30 - 14:00 Lunch

Session III – 14:00 - 16:00, Chair: Michal Repisky

14:00 - 14:30 Chao-Ping Hsu
- Electronic coupling and rates for singlet fission
14:30 - 15:00 Leticia Gonzalez
- Methods for exciting transition metal complexes
15:00 - 15:30 Christof Hättig
- The ultrafast excited-state dynamics of the aromatic triazene berinil
15:30 - 16:00 Ville Kaila
- Proton-coupled electron transfer reactions in biology

16:00 - 16:30 Coffee

Session IV – 16:30 - 18:30, Chair: Jonas Jusélius

16:30 - 17:00 Ulf Ryde
- Estimating ligand-binding affinities with QM methods
17:00 - 17:30 Tomaz Wesolowski
- Recent developments in frozen-density embedding theory and its applications in multi-scale modelling
17:30 - 18:00 Raul Mera-Adasme
- Chemistry from the south of the world
18:00 - 18:30 Lukas Pasteka
- Bullvalene rearrangement network analysis

Poster Session – 19:00 - 20:00

Program Tuesday 16 January

Session V – 09:00 - 10:30, Chair: Trygve Helgaker

09:00 - 09:30 Wim Klopper
- GW methods and Bethe-Salpeter equation
09:30 - 10:00 Heike Fliegl
- Linking magnetically induced current densities to optical properties
10:00 - 10:30 Lauri Halonen
- Simple chemical processes on water, ice and quartz surfaces

10:30 - 11:00 Coffee

Session VI – 11:00 - 12:30, Chair: Lukas Wirz

11:00 - 11:30 Maria Dimitrova
- Halomethanes in strong magnetic fields
11:30 - 12:00 Sofie van Damme
- Interoperation of the behavior of the NICS_zz by resolving in orbitals, signs and positions
12:00 - 12:30 Andy Teale
- The role of MAGIC in current-density-functional theory

12:30 - 14:00 Lunch

Session VII – 14:00 - 16:00, Chair: Ansgar Schäfer

14:00 - 14:30 Sonia Coriani
- Developing theoretical beamlines for modern experiments
14:30 - 15:00 Antonio Rizzo
- Electronic nonlinear spectroscopies: theory and experiment working together
15:00 - 15:30 Trond Saue
- Beyond the electric dipole approximation in relativistic simulations of x-ray absorption spectroscopy
15:30 - 16:00 Kenneth Ruud
- Ultralong and anomalous phosphorescence of relevance to organic light-emitting diodes

16:00 - 16:30 Coffee

Session VIII – 16:30 - 18:30, Chair: Michal Straka

16:30 - 17:00 Elke Pahl
- Melting transitions in extreme environments
17:00 - 17:30 Martin Kaupp
- Computation of magnetic resonance parameters: dia- and paramagnetic systems from molecules to solids
17:30 - 18:00 Juha Vaara
- Chemical shift extremum of ¹²⁹Xe(aq) reveals details of hydrophobic solvation
18:00 - 18:30 Olga Malkin
- A mystery of a through-space indirect spin-spin coupling between two hydrogen atoms

20:00 - 23:00 Conference dinner

Program Wednesday 17 January

Session IX – 09:00 - 10:30, Chair: Stefano Corni

09:00 - 09:30 Jürgen Gauss
- Towards large-scale full configuration-interaction
09:30 - 10:00 Peter Schwerdtfeger
- From graphene to fullerenes, gaudienes and golden hollow cages
10:00 - 10:30 Mikael Johansson
- Spin densities, spheres and hydrogen bonding -- a most enjoyable brew

10:30 - 11:00 Coffee

Session X – 11:00 - 12:30, Chair: Luca Frediani

11:00 - 11:30 Stella Stopkowicz
- Accurate treatment of ground and excited states in strong magnetic fields
11:30 - 12:00 Pauli Parkkinen
- Numerical quantum chemistry with cube and bubbles
12:00 - 12:30 Michael Patzschke
- Analysis of the covalent bond character of tetravalent actinides complexes with N- and O-donor ligands

12:30 - 12:40 Closing, Heike Fliegl

12:40 - 14:00 Lunch

Poster contributions

P1: Maria Dimitrova, Small chiral molecules in strong magnetic fields
P2: Sangita Sen, Excited Molecules in Strong Magnetic Fields
P3: Susi Lehtola, Cost effective description of strong correlation via the perfect pairing hierarchy
P4: Michal Straka, Relativistic chemical shifts across the periodic table
P5: Andreas Dreuw, The Algebraic Diagrammatic Construction for the Polarization Propagator - Recent Advances and Developments
P6: Carl-Mikael Suomivuori, Energetics and dynamics of a light-driven sodium pumping rhodopsin
P7: Ana Garmiz-Hernandez, Electron-Proton Transfer in terminal Quinone reduction of Complex I
P8: Luca Frediani, Magnetic Properties at the basis set limit with Multiwavelets
P9: Jonas Juselius, The significance of referential transparency and the Curry-Howard isomorphism
P10: Vivek Sharma, Redox-coupled proton pumping in biological energy transduction using multiscale computations
P11: Michael Patzschke, Analysis of the covalend bond character of tetravalent actinides complexes with N- and O-donor ligands
P12: Flyura Djurabekova, Thermal oxidation of Pd nanoparticles supported on CuO nonowires: the role of the CuO-Pd interface
P13: Vincent Liegeois, DrawMol, a new graphical tool to build and visualize molecular structures and properties
P14: Toomas Tamm, Template-catalysed formation cyclohexanohemicucurbiturils
P15: Markus Rauhalahti, Ligand design for catalysis using machine learning methods
P16: Chandan Kumar, Magnetically induced current densities of electronic excited states at the MCSCF level
P17: Vladimir Malkin, Visualization of nuclear spin-spin coupling and hyperfine coupling pathways

Group picture

Registration

The registration fee is NOK 1000 (about EUR 110). Maximum capacity is 80 persons for the banquet and 105 for the conference.

Registration deadline was 01.12.2017.

Accommodation

Arrangment of the accommodation is left entirely to the participants. Hotel Gabelshus is the closest hotel - only 350 meters from the conference venue.

Directions

Det norske vitenskapsakademi (DNVA) is situated at Drammensveien 78. The location is close to tram line 13, see travel information here.

Eating Out

Lunch will be served at DNVA, but please indicate which days you would like to have lunch when filling out the registration. The banquet is on Tuesday evening (also sign up at registration), and it is open for accompanying persons for an added NOK 500 NOK (about EUR 55)per person. Oslo has several nice places to eat, and here is a little selection of restaurants to try, ranging from cheap yet excellent Asian cuisine to Michelin star awarded experiences.

Dining out in Norway may be expensive. Especially alcoholic drinks are pricey. The restaurants in the link above are chosen for their excellent quality/value balance.

Tipping is not compulsory, but if you are happy with the service and the food, you typically add/leave up to 10 % of the bill.