Forskningsrådets site visit /l CTCC

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1 Forskningsrådets site visit /l CTCC Fakultet for naturvitenskap og teknologi Ins/tu8 for kjemi UiT Norges ark/ske universitet 23 mai 2014

2 Numeriske simuleringer: den tredje veien Teori, eksperiment og beregninger - tolkning og forutsigelser av eksperimenter - et alterna/v /l (kostbare eller umulige) eksperimenter - de8e er et generelt utviklingstrekk I alle fag

3 Centre for Theore:cal and Computa:onal Chemistry Kjemi med beregninger og simuleringer i sentrum The vision of the CTCC is to become a leading international contributor to computational chemistry by carrying out cutting-edge research in theoretical and computational chemistry at the highest international level.

4 CTCC: oversikt Ledelse K Ruud & T. Helgaker T. Helgaker & B.-O. Brandsdal S. Eide og J. I. Johnsen Bemanning professorer/førsteamanuenser forskere postdocs PhD- studenter masterstudenter kontorsjef assosierte medlemmer professor II /førsteamanuensis II

5 Scien:fic Advisory Board (SAB) SAB I: : Prof. Emily A. Carter, Princeton University, USA Prof. Odile Eisenstein, Université Montpellier, Frankrike Prof. Kers/ Hermansson, Uppsala universitet, Sverige Prof. Mike Robb, Imperial College London, UK Prof. Per- Olof Åstrand, NTNU, Norge SAB II: : Prof. Kers/ Hermansson, Uppsala universitet, Sverige Prof. Vidar Remi Jensen, UiB, Norge Prof. Gunnar Nyman, Göteborgs universitet, Sverige Prof. Mike Robb, Imperial College London, UK Bruk av SAB SAB I beny8et i forberedelse /l midtveisevalueringen 2010 medlemmer av SAB har delta8 på noen av våre møter vil bli beny8et i strategiarbeidet fremover CTCC- ledelsen har beny8et Styret i langt større grad

6 CTCCs styre (Board of Directors) Styret I: Prof. Tore Vorren, UiT ( ), Prof. Fred Godtliebsen (2009 ) Prof. Anne- Bri8 Kolstø, UiO Dr. Nina Aas, Statoil Hydro (Trondheim) Prof. Knut Børve, UiB Prof. Aslak Tveito, Simula Research Center (Oslo) Styret II: Prof. Fred Godtliebsen, UiT Prof. Anne- Bri8 Kolstø, UiO Dr. Nina Aas, Statoil Hydro (Trondheim) Prof. Ragnar Winther, UiO 1 am. Ole Swang, SINTEF og ingap (Oslo) Styret er flihg beny8et Møtes typisk to ganger I året Har gi8 verdifulle /lbakemeldinger Endring med tanke på strategiarbeid

7 CTCC: en delt SFF Delt brukes her i betydningen eiet i fellesskap et delt senter har skapt muligheter som ellers ikke hadde vært der to ins/tusjoner berikes Hvordan skapes et reelt fellesskap? overlappende faglig interesser, men ulike orienteringer to årlige fellesmøter for alle medlemmer ukentlige seminarer video- overføres Almlöf Gropen seminar felles gjester

8 Kommuniksjon: Forskermøter Forum for alle senior members Diskusjon av aktuelle temaer Informasjon Strategi- diskusjon Stø8e /l gjester, møter etc. Almlöf Gropen- forelesninger Inn/l fire ganger i året Format i /lknytning /l faglige møter videokonferanse

9 Kommuniksjon: CTCC- møter To faglige møter i året med deltagelse av alle medlemmer CTCC- møter og NKS faggruppemøter CTCC- møter to dager (en overnahng) inviterte gjester hovedvekt på foredrag av ikke- seniorer Avholdte CTCC- møter Oslo 6/ Sommarøy 8 9/ Gardermoen 20 21/ Malangen 10 11/ Gran 30 31/ Tromsø 7 8/4 2013

10 Norsk Kjemisk Selskap Faggruppe for beregningskjemi og modellering Faggruppe oppre8et i 2007 på ini/a/v fra CTCC Møtearena for all teore/sk kjemi i Norge Lillestrøm 17/ Kongsberg 6 8/ Bergen 12 13/ Trondheim 22 23/ Lillestrøm 28 29/ Hamn, Senja 11 13/ Fevik, Grimstad 9 12/ Annen NKS- virksomhet Kjemiåret 2011 Curie- dagen 7/ Guldberg Waage- dagen 11/3 2014

11 PhD- studenter og postdoktorer

12 Forskere og postdoktorer

13 Phd- og sommerskoler PhD- skole forsøkt men ikke lyktes nytt forsøk skal gjøres Sostrup Summer School in Quantum Chemistry and Molecular Proper/es 2008, 2010, 2012, 2014 (to uker) T. Helgaker European Summer School of Quantum Chemistry 2007, 2009, 2011, 2013 (to uker) T. Helgaker, T. Saue, A. Teale Winter school Quantum Chemistry and Spectroscopy 2010 K. Ruud

14 Faglig ak:viter Finansieringskilder Direkte fra CTCC Andre midler fra NFR ERC Advanced Grant og Star/ng Grant Arbeidspakker Large periodic and non- periodic systems Mul/scale methods with wavelets Proper/es and spectroscopy Dynamics and /me development Bioinorganic chemistry Catalysis and organometallic chemistry Bimolecular modelling

15 Senior members Nåværende medlemmer Bjørn Olav Brandsdal, UiT Michel Cascella, UiO Tor Flå, UiT Luca Frediani, UiT Knut Fægri, UiO Ahbik Ghosh, UiT Trygve Helgaker, UiO Thomas Bondo Pedersen, UiO Kenneth Ruud, UiT Mats Tilset, UiO Einar Uggerud, UiO Utgå8e medlemmer Claus Jørgen Nielsen UiO Inge Røeggen, UiT

16 ilar signaling layers to comtem cell niche her and Walbot nserved mechg. More unexance to the sigthe plant shoot peptide binds ayers (12). The cover vegetahypoxic enviif this is true, ate could have naturally arising redox gradient can serve as References a developmental signal. It remains to be seen 1. T. Kelliher, V. Walbot, Science 337, 345 (2012). if a similar mechanism is at work in plants 2. C. Juliano, G. Wessel, Science 329, 640 (2010). such as Arabidopsis that develop their flow3. C. L. H. Hord, H. Ma, Plant Cell Monogr. 9, 361 (2007). 4. S. Xing, S. Zachgo, Plant J. 53, 790 (2008). ers outside of enclosing leaves. Indeed, maize 5. S. Li et al., Plant Cell 21, 429 (2009). and other grasses are not typical of most land 6. H. Tsukagoshi et al., Cell 143, 606 (2010). plants whose developing reproductive struc7. B. Keith, M. C. Simon, Cell 129, 465 (2007). tures are much more exposed, potentially 8. S. L. Yang et al., Plant Cell 15, 2792 (2003). 9. C. L. Hord et al., Plant Cell 18, 1667 (2006). making it difficult to maintain the proposed 10. U. Schiefthaler et al., Proc. Natl. Acad. Sci. U.S.A. 96, redox gradient. Maybe future germline cells (1999). modulate their own redox state, as has been 11. W. C. Yang et al., Genes Dev. 13, 2108 (1999). 12. H. Schoof et al., 6351(2000). redusere g forbedre skalering for mcell er 100, enn 000 atomer described in rootregne/d meristem odifferentiation (6). If redox state is directly regulated by the regne/den er bli8 redusert med to størrelsesordener /science cell, a patterning mechanism is still required Trygve Helgaker (UiO) WP1: Large periodic and nonperiodic systems muliggjør nøyak/ge dynamiske beregninger Molekyler i magnenelt (NFR) ny programvare muliggjøre studier av ny fenomener An extreme magnetic field applied ny kjemisk binding oppdaget perpendicular to a diatomic or linear molecule ormation in Ultrahigh ields Fundamental DFT (ERC) etic fields tend on the formalecules. Strong o separate the (electrons and ules to ionize trong homogeds, binding can n, the simplest uantum states, comes increasmagnetic field cloud shrinks d, and because of the attracrgy decreases. increases its bond strength through a paramagnetic interaction. Nye matema/ske teknikker fra konveks analyse A B N S Stronger against the field. A schematic illustration of (A) a rotating diatomic molecule in field-free space and (B) the parallel and orthogonal configuration of the molecule in the presence of a high magnetic field. Lange et al. show that the bond strength increases for the perpendicular case through paramagnetic interactions. netic enhanced binding, there exists an elementary paramagnetic bonding mechanism that occurs for the perpendicular orientation molecule with respect to the external field plays a crucial role, and the electronic binding energy becomes a two-dimensional potential Downloaded from on July 20, 2012 Metoder for store molekyler

17 Thomas Bondo Pedersen (UiO) WP1: Large periodic and nonperiodic systems Random- phase approxima/on to ground state electron correla/on Density fihng approxima/ons for linear- scaling electron correla/on Atomic forces for strongly correlated systems with Cholesky decomposi/on Hartree Fock and density- func/onal theory for periodic systems

18 Tor Flå (UiT) WP3: Mul:scale methods with wavelets Mul:- Resolu:on Chemistry (MRC) Mul/- resolu/on and localized electronic molecular orbitals and observables Adap/ve mul/- resolu/on grids with seamless nanoscale modules and surfaces Linear to sublinear scaling with number of atoms High guaranteed accuracy of orbitals and energies SCF theory (Hartree- Fock, DFT, orbitalfree) without virtual orbitals. Spin- restricted and spin- unrestricted with nonzero spin polariza/on. Future modelling with coarsegraining and molecular proper/es in mul/scale media.

19 Kenneth Ruud (UiT) WP4: Molecular Proper:es Analytic evaluations of higher-order molecules properties DFT cubic and quartic force fields Hartree-Fock quintic and sextic force constants CCSD dipole Hessians Hyper-Raman spectra and pure vibrational corrections Q.Zheng et al., Nature Photonics: DOI: /NPHOTON Multiphoton absorption cross sections Four-component relativistic calculations of magnetic properties Structural determination of natural marine compounds Relativistic spin-rotation constants and relation to absolute shielding constants Paramagnetic NMR EPR spectroscopy Determining absolute configuration of natural marine antibiotics using chiroptical spectroscopies Multiscale methods using polarizable embedding and polarizable continuum methods Two-photon absorption One- and two-photon properties of fluorescent proteins MCSCF magnetic-field induced current densities Vibronic effects in absorption spectra Optical and NMR properties of vitamin B12 derivatives

20 Luca Frediani (UiT) WP3 & WP4 Solvation at surfaces/interfaces Wavelet formulation of continuum solvation Accurate DFT calculations with multiwavelets Layered QM/MM/PCM solvation:

21 Einar Uggerud (UiO) WP5: Dynamics and Time Development r Nano- solva:sering: Reak/vitet og molekylegenskaper i vannklynger Mekanokjemi: Hvordan ytre kreqer påvirker molekyler og deres reak/vitet IR- og røntgenspektroskopi av isolerte molekyler og par/kler Elementære kjemiske reaksjoner: mekanismer og dynamikk

22 Abhik Ghosh (UiT) WP6: Bioinorgani chemistry Transition metal-mediated C-H activation NOx chemistry and biology Multideterminantal systems: noninnocent ligands Excited-states: charge transfer transitions Calibration of DFT with ab initio methods XPS and XAS as electronic-structural probes Inherently chiral chromophores: Cu corroles Muonic atoms and molecules; µsr Drug design based on Os, Ir, Pt, and Au corroles Drug design for photodynamic therapy Imaging: fluorophores, phosphors, 19F NMR Upcoming Chem. Comm. cover on Pt corroles Fluorine chemistry Organic solar cells Liquid crystals Superheavy elements Muonic molecules Chemistry education Popular science Art-science Women in science LGBT issues in science Now we have a book on main group chemistry that students can learn from! They may even read it cover to cover without going to sleep! I urge instructors to try the Ghosh-Berg method when teaching the dreaded descriptive section of the inorganic course. Harry B. Gray, California Institute of Technology In Foreword to Arrow Pushing in Inorganic Chemistry By Abhik Ghosh and Steffen Berg, Wiley, August 2014 Apparently iselectronic Cu ( taco ) and Au ( acake ) complexes

23 Mats Tilset (UiO) WP7: Catalysis and organometallic chemistry Golden Opportunities gold(iii): structures and mechanisms experimentally accessible Au(III) alkene complexes, rarely seen directly, are investigated structurally and for their catalytic behavior

24 Gold(III) alkene complexes X-ray structure and NBO analysis of the first structurally characterized Au(III) alkene complex Energy diagram for ethylene insertion in a Au(III) complex a key reaction in catalysis

25 Bjørn- Olav Brandsdal WP10: Biomolecular Modeling Temperature dependence of chemical rates in solu/on and enzymes Graphical user interface and novel methods to enable modeling of chemical reac/ons and data analysis First release expected 2014 (GNU public license) Calcula/on of high- precision Arrhenius plots for ligand binding and enzyma/c catalysis yielding ( G, H and S )

26 Michele Cascella (UiO) WP10: Biomolecular Modeling Computer modeling of biological systems Ab- ini/o classical molecular dynamics Mul/- scale simula/ons Coarse- grained models

27 Harald Møllendal and Svein Samdal, associated members of CTCC Department of Chemistry, UiO The themes of our research at CTCC are: Intramolecular hydrogen bonding Molecular structures and conformational analysis Spektra of compounds of astrochemical interest Cyclopropylethynylphosphine, C 3 H 5 C CPH 2, does not have free rotation of the PH 2 -group, but exists as a mixture of two conformers. Manuscript in preparation.

28 Dalton

29 Publikasjoner

30 Publikasjoner

31 Siteringer

32 Publikasjoner

33 Gjesteforskerprogrammet CTCC har et utstrakt gjesteforskerprogram gjester på alle nivåer programmet har stor betydning for vår forskning Antall besøkende (antall besøk over en måned) og kostnader 2007: 21 (5) : 56 (11) : 32 (6) : 56 (19) : 61 (13) : 38 (12) : 77 (8) Totale utgiqer /l gjesteforskerprogram:

34 Internasjonalt samarbeid Nordic Network of Na/onal Centres of Excellence Oslo, Århus, Stockholm, Helsinki INDNOR samarbeid Norge India Europeiske ne8verk

35 Kvinner i kvantekjemi Vi har en lav kvinneandel (15%) ingen norske Professor- II s/llinger forbeholdt kvinner Prof. Odile Eisenstein (Montpellier) Prof. Benede8a Mennucci (Pisa) Sonia Coriani (Trieste) og Magdalene Pecul (Warszawa) Fellesløqet Heike Flielg og Kathrin Hopmann Female excellence- møter Tromsø 2010 Oslo 2014

36 Møter og konferanser arrangert av CTCC Coastal Voyage in Current Density Func/onal Theory Sep , Hur/gruta Tromsø Trondheim, 60 deltagere New Fron/ers in Theory- Based Chemical Research May NKS RSC, Universitetet i Oslo, Oslo, 60 deltagere Molecular Proper/es 09 June , Ve8re, Asker, 117 deltagere Quantum Chemistry Beyond The Ar/c Circle (Female Excellence) June , Sommarøy, Tromsø, 75 deltagere Quantum Chemistry in High Magne/c Fields September 13 14, 2010, University of Toulouse, 40 deltagere European Seminar on Computa/onal Methods in Quantum Chemistry June , Oscarsborg, Drøbak, 90 deltagere Accurate Methods for Accurate Proper/es June , Zürich, Sveits, 50 deltager Very Accurate and Large Computa/ons and Applica/ons June , Strand Hotel Fevik, Grimstad, 102 deltagere Promo/ng Female Excellence in Theore/cal and Computa/onal Chemistry June , Soria Moria Hotell, Oslo, 105 deltagere

37 Almlöf Gropen- forelesninger Forelesningsserie opprettet av CTCC i 2008 for å hedre minnet til Jan Almlöf ( ) ved Universitetet i Oslo og Odd Gropen ( ) Universitetet i Tromsø Hver foreleser besøker både Tromsø og Oslo Prof. Bjørn Roos, Lunds universitet, 2008 Prof. Tom Ziegler, University of Calgary, 2009 Prof. Michele Parrinello, ETH Zürich, 2010 Prof. Pekka Pyykkö, Helsingfors universitet, 2011 Prof. Harry Gray, California Ins/tute of Technology, 2012 Prof. Fritz Schaefer III, University of Athens at Georgia, 2013 Prof. Leo Radom, University of Sydney, 2014