The Centre for Theoretical CTCC and Computational Chemistry annual report 2014 The Centre for Theoretical CTCC and Computational Chemistry annual report 2014 Te Centre for Teoretical and The Centre for Theoretical Computational ChemistryCTCC CTCCand Computational Chemistry Table of ContentsannualT e reportCentre for Teoretical and2014 Computational Chemistry (CTCC) is a Norwegian Centre of Excel- A Year for Young Scientists ...................................................................................3 lence (CoE) established by the Research Council of Nor- From the Board of Directors ..............................................................................4 way (RCN) in July 2007. Te goal of the CoE program is to stimulate Norwegian research groups to establish 2014 in brief .......................................................................................................................................5 larger units focusing on frontier research at a high inter- Highlight: New insights on porphyrinoid comp ounds national level and to contribute to raising the quality of through studies of gauge-including magnetically Norwegian research. induced current densities .............................................................................................8 Te CTCC is one of 21 national CoEs in Norway and Highlight: Role of CRALBP for Dark-Adapted one of two centres in chemistry. It has two nodes of equal Selection of cis-Retinoids in the Eye .......................................................11 size, hosted by UiT the Arctic University of Norway (UiT) and the University of Oslo (UiO). Te CTCC receives an Highlight: Norwegian Heavy Metal .........................................................12 annual RCN funding of about 9.5 MNOK for the period Highligh: Chemists are demanding customers. July 2007 – June 2017. In addition, it receives substantial How can we please them? ..........................................................................................15 fnancial support from UiT and UiO. Celebration of the Guldberg–Waage Te vision of the CTCC is to become a leading Law of Mass Action ..............................................................................................................16 international contributor to computational chemistry by carrying out cutting-edge research in theoretical and Almlöf–Gropen Lecture 2014: Professor Leo computational chemistry at the highest international Radom, University of Sydney ................................................................................17 level. Symposium in Honour of Odile Eisenstein............................18 Te CTCC has an extensive visitors program for Arrow Pushing Rules! .....................................................................................................19 scientists from around the world, as well as for PhD students and postdocs from other research groups Te 13th Sostrup Summer School of Quantum who wish to beneft from the expertise at the centre. In Chemistry and Molecular Properties ................................................20 addition, the CTCC has organized a number of inter- Ctcc members .............................................................................................................................21 national meetings and conferences, bringing together Promoting Female Excellence in Teoretical computational and theoretical chemists from all parts of the world. and Computational Chemistry......................................................................24 Computational Chemistry Division at the National Convention of the Norwegian Chemical Society ......................................................................................................................25 Visiting scientists .....................................................................................................................26 Michele Cascella: New CTCC Senior Member ...................28 Interview with Visiting Scientist: Professor Jürgen Gauss .....................................................................................................28 Total revenue and expenditure fgures ............................................30 Appendix A: Publications CTCC 2014 ...........................................31 Appendix B: Activity Reports 2014 .......................................................38 2 | CTCC – Annual Report 2014 The Centre for Theoretical CTCC and Computational Chemistry annual report 2014 A Year for Young Scientists The Centre for Theoretical CTCC and Computational Chemistry Training and promotion of the youngannual have been important T ereport year 2014 was not all about young2014 scientists. We for the CTCC since its establishment in 2007. Te Centre are proud that Associate Professor Tomas B. Pedersen has always given priority to its younger members at the was awarded a four-year FRIPRO grant from the Research CTCC weekly joint seminars, at CTCC meetings, and all Council of Norway, that Professor Abhik Ghosh published CTCC sponsored events. In 2013 we saw strong evidence together with Stefen Berg the inorganic textbook Arrow- that this policy is working when Dr. Heike Fliegl and Pushing in Inorganic Chemistry: A Logical Approach to the Dr. Kathrin Hopmann each received a “Young Research Chemistry of the Main Group Elements, and that Professor Talent” FRIPRO grant from the Research Council of Kenneth Ruud was elected into the Finnish Academy of Norway, allowing them to launch their own independent Science and Letters and into Academia Borealis. research programs within the CTCC, thereby contribut- A special event at the CTCC in 2014 was the Honorary ing to sustaining the high level of activity at the Centre. Doctorate awarded to Adjunct Professor Odile Eisenstein In fact, 2014 was our second most productive year, with by the University of Oslo. She has done a fantastic job at 93 articles published in international journals, only one the CTCC and we are delighted that her contract with less than in the top year 2012. us has been extended by another fve years. In June In 2014, young scientists at the CTCC again achieved 2014, Odile Eisenstein organized with Adjunct Professor successes. First and foremost, we would like to congrat- Benedetta Mennucci the conference Promoting Female ulate Dr. Simen Kvaal in Oslo on his award of an ERC Excellence in Teoretical and Computational Chemistry Staring Grant, Bivariational Approximations in Quantum ( FemEx II) in Oslo, a follow-up to the frst such meeting Mechanics and Applications to Quantum Chemistry. Te held at Sommarøy in 2010. We would like to thank both CTCC now hosts two ERC Starting Grants and one Ad- and are particularly proud that the CTCC has accom- vanced Grant—the only ERC grants in chemistry in Nor- plished something nontrivial: to establish a conference way. We would also like to congratulate Dr. Erik Tellgren series. FemEx III is scheduled for 2018 in the Netherlands in Oslo, who was awarded a four-year “Young Research by Professor Ria Broer at the University of Groningen, Talent” FRIPRO grant for his project Molecular Spin one of the participants of FemEx II. Frustration, continuing the success of the CTCC in this In short, 2014 was a year that laid the groundwork for respect. Te four grants won by young CTCC scientists in many future activities and research directions, both at the 2013 and 2014 are solid evidence that the CTCC is attract- CTCC and beyond. We are confdent that exciting new ing young talent with a vision for science. We are also chemistry lies ahead, for all members of the CTCC. proud that CTCC members Dr. Bin Gao and Dr. Kathrin Hopmann were hired permanently as Research Scientists by UiT Te Arctic University of Norway in 2014. Several events were successfully organized by young scientists in 2014: Dr. Arnfnn Steindal organized the CTCC spring meeting in Tromsø in April, Dr. David Balcells organized a symposium in honour of Adjunct Professor Odile Eisenstein in Oslo in September, and Dr. Heike Fliegl organized the meeting of the Division for Computational Chemistry at the National Convention of the Chemical Society of Norway in Lillestrøm in Octo- ber. We would like to take this opportunity to thank them for their eforts. Director Trygve Helgaker and co-director Bjørn Olav Brandsdal. 2 | CTCC – Annual Report 2014 CTCC – Annual Report 2014 | 3 The Centre for Theoretical CTCC and Computational Chemistry annual report 2014 From the Board of Directors The Centre for Theoretical CTCC and Computational Chemistry One year ago, the Board of annualDirectors was pleased to at thereport highest national and international 2014 levels and that note the many recent successes of the younger scientists it has done a remarkable job of attracting and promot- at the CTCC, combined with a marked diversifcation ing young scientists. Te Board is also pleased to learn of the CTCC towards new areas of chemistry and that UiT hired on a permanent basis two younger CTCC biochemistry and towards computation. Tis year, the members as Research Scientists in 2014— namely, Dr. Bin younger members of the CTCC continue to impress, but Gao and Dr. Kathrin Hopmann. Te Board congratulates now within the core activities of theoretical rather than all of them with their achievements. A long-term con- computational chemistry. In particular, we would like to cern for the future of chemistry in Norway is perhaps the congratulate Dr. Simen Kvaal on the award of an ERC observation that none of the fve young scientists men- Starting Grant in theoretical