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Annual Report 2017 / 2018

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Annual Report 2017 / 2018 Annual Report 2017 / 2018 Hylleraas Centre for Quantum Molecular Sciences – The Hylleraas Centre is a Norwegian Centre of Excellence (CoE) shared equally between the University of Oslo (UiO) and UiT The Arctic University of Norway (UiT), with UiO as project owner. It receives an annual funding of 15 million NOK from the Research Council of Norway. In addition, it receives substantial financial support from UiO and UiT. The centre was established on October 1st 2017 for a period of five years with the possibility of an extension for a further five years following a mid-term evaluation. The Hylleraas Centre is one of 23 national CoEs in Norway. The goal of the CoE program is to stimulate Norwegian research groups to establish larger units focusing on frontier research at a high inter- national level and to raise the quality of Norwegian research. The Hylleras Centre aims to develop and apply computational methods to understand, interpret, and predict new chemistry, physics, and biology of molecules in complex and extreme environments. It has an extensive visitors program for scientists from around the world, as well as for PhD students and postdocs from other research groups who wish to benefit from the expertise at the centre. Contents 6 8 10 From the From the Board In Brief Directors of Directors 2017/2018 – – – 18 28 30 Research Career Almlöf–Gropen Highlights Development Lectures – – – 34 50 54 Meetings Outreach Ph.D. and Events – Defenses – – Hylleraas annual report 4 2017 | 2018 56 58 60 Interview with Visitors Externally Visiting Scientist – Funded Projects – – 74 100 106 Research Hylleraas Publications Themes Activity Members – Reports – – 114 Revenue and Expenditure – Hylleraas annual report 2017 | 2018 5 From the Directors – From Fringe to Centre Stage Computation is the third way of a guide, experimental observations may plans for a new Centre of Excellence science – complementing and be misinterpreted, discoveries missed, were developed in 2015 and 2016, supplementing experiment and and opportunities lost. Such experimental targeting complex systems and mat- developments therefore pose new ter–field interactions. On 15 March theory. Simulations are revolu- challenges to computation – we must 2017, we were elated to learn that the tionizing all branches of sciences. develop tools to simulate increasingly Hylleraas Centre was among the ten Over the last decades, computa- complex systems and interpret the new new Centres of Excellence established tional chemistry has moved from observations. At the Hylleraas Centre by the Research Council of Norway for the fringe to the centre stage of of Quantum Molecular Sciences, this the period 2017–2027. chemistry and become a univer- is precisely our vision: The Hylleraas sally adopted tool for exploring Centre will develop and apply computa- As our first annual report demon- the science of molecules and tional methods to understand, interpret, strates, we have made an excellent start and predict new chemistry, physics, and towards realizing our vision. In the first materials. Indeed, it is no longer biology of molecules in complex and 15 months of operation, we published possible to imagine chemistry extreme environments. 81 articles in international journals and without computation. organized several international meet- – The Hylleraas Centre has its origins in ings including the largest congress in the Centre for Theoretical and Compu- theoretical chemistry in 2018 with more tational Chemistry (CTCC), a Centre of than 500 participants. Our members Today, huge resources are being invested Excellence financed by the Research have designed an exhibition on women in new experimental facilities – facilities Council of Norway from 2007 to 2017. in science in Tromsø and organized the that revolutionize the way we study As the CTCC was coming to an end, first Hylleraas Day of popular science matter. Increasingly complex systems we knew exactly what was at stake at Litteraturhuset in Oslo. To fulfil our are being studied at increasingly – a Centre of Excellence is a unique pledge of improved support for young high resolution by embedding them framework for science, education and scientists, we had initiated a career in ultra-fast and ultra-intense photon outreach, allowing us to deepen and development pilot programme (KUPP) environments. The opportunities broaden our scientific activities in ways with participants from eight Centres generated by these developments are that are not possible within individual of Excellence at the University of Oslo enormous. But, without computation as research groups. With this in mind, in the autumn of 2018. We have also Hylleraas annual report 6 2017 | 2018 had great success in securing external projects, including grants from the Research Council of Norway, NordForsk, and the European Research Council. In 2018, Prof. Odile Eisenstein was awarded the insignes d'officier dans l’ordre de la Légion d'honneur at the Institut de France, while Assoc. Prof. Kathrin Hop- mann was awarded the Gender Equality Prize of UiT The Arctic University of Norway. Congratulations to both! The premises of the Hylleraas Centre in Tromsø were refurbished in 2017. In Oslo, refurbishment will be completed in June 2019. We are eagerly looking forward to the official opening of the Hylleraas Centre of Quantum Molecular Prof. Trygve Helgaker Prof. Kenneth Ruud Sciences on September 4 and 5 2019 in Director Hylleraas Centre Deputy Director Hylleraas Centre Oslo and Tromsø, respectively. University of Oslo UiT The Arctic University of Norway (Photo: Ansgar Valbø/NORA) We would like to thank the Research Council of Norway for making the Hylleraas Centre a reality and our home institutions for their support during the application process and the first 15 months of operation. Hylleraas annual report 2017 | 2018 7 From the Board of Directors – From the Board of Directors The Board of Directors is impressed We are very pleased to note that the the Hylleraas Centre has taken an with the achievements of the Hylleraas Hylleraas Centre plays an active inter- initiative for improved career develop- Centre for Quantum Molecular Sciences national role in theoretical chemistry, ment of young researchers, (KUPP), in its first 15 months of operation. having already organized a number of and organized in 2018 two workshops Building on the strengths of its prede- meetings and workshops, including with participations of several Centres cessor, the Centre for Theoretical and the largest conference in theoretical of Excellence. Improved career devel- Computional Chemistry (CTCC), the chemistry in 2018, with more than 500 opment will benefit not only the young Hylleraas Centre has continued the participants. Furthermore, two senior but all members of the centre and we tradition of excellence in science, members of the Hylleraas Centre have are following this initiative with great having published more than 80 papers been elected to the Bureau of the interest. in high-quality journals during this International Academy of Quantum short period of operation. In support Molecular Sciences. We would also One concern regarding the first year of its core activities, the members of like to highlight the successful out- of operation at the Hylleraas Centre the centre have secured additional reach activities at the Hylleraas Cen- has been the relatively slow start of external funding, including ToppForsk tre, targeting both students and broad the hiring process. While immediate and Young Research Talent grants audiences in Oslo and Tromsø. hiring is perhaps less critical for a from the Research Council of Norway, Centre of Excellence that follows hard thereby ensuring a sustained high Most of the members of a Centre of on the heels of another centre, we level of activity over the next few Excellence such as the Hylleraas would nevertheless like to see the years, in all six research themes at the Centre are young people — PhD stu- centre be more proactive in hiring new centre. dents, postdocs, and researchers. Their centre members in order to follow the contributions are central to the suc- proposed plans and budget for the cess of the centres. We are glad that centre. Jo Døhl (chair) Camilla Brekke Atle Jensen Nathalie Reuter Kajsa Ryttberg–Wallgren Head of Department Professor Professor Professor Vice President Dept. Chemistry Dept. Phys. Tech. Dept. Mathematics Dept. Bio. Sciences Vacuum Conveying Division UiO UiT UiO UiB Piab Group, Sweden Hylleraas annual report 8 2017 | 2018 The Hylleraas Centre will develop and apply computa- tional methods to understand, interpret, and predict new chemistry, physics, and biology of molecules in complex and extreme environments. Hylleraas annual report 2017 | 2018 9 2017 in Brief – 2017 in Brief Picture 1: Hylleraas member Dr. Simen Kvaal (Photo Åsmund H. Eikenes/UiO. Licence CC BY 4.0) The Hylleraas Centre began its operations on October 1 2017. This report therefore covers the last three months of 2017. – Research Outreach and dissemination In December 2017, Titan.uio.no pub- lished an interview with Hylleraas Members of the Hylleraas Centre pub- Together with Prof. Guiseppe Milano member Dr. Simen Kvaal, focusing on lished 18 papers in during the last three at the University of Bologna and Uni- his member ship of The Young Acad- months of 2017. The most cited paper versity of Salerno, Hylleraas PI Profes- emy of Norway and his interdiscipli- nary research into mathematics, is Enantioselective Incorporation of CO2: sor Michele Cascella published in Status and Potential, published in ACS December 2017 a YouTube video physics, and chemistry within his ERC Catalysis by Hylleraas PI Kathrin Hop- Towards chemically resolved computer Starting Grant BIVAQUM. mann and researcher Ainara Nova and simulations of dynamics and remodelling Picture 1 their coworkers. Most of our papers of biological membrans as an introduc- were published in the area of chemical tion to their eponymous Perspective The publication Connections between physics, the most popular journals being Article in the Journal of Physical Chem- variation principles at the interface of Journal of Chemical Physics and Journal of istry Letters.
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