Meddelelser KEMISK INSTITUT

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1 Index for nr. 5 S 27 Personalenyt: Susanne Salzmann, Elsa Fernanda Freitas da Silva S 28 Kandidatårseksamen: Line Kalhøj S 29 Talk: Jürgen Gauss S 30 Talk: Christian Ochsenfeld S 31 Ansøgningfrister til udvekslingspladser og stipendier i S 32 inano Lecture: Assistant Professor Alexander Zelikin

Kandidatårseksamen: Line Kalhøj S 29 Talk: Jürgen Gauss S 30 Talk:

2 Meddelelser KEMISK INSTITUT 42. årgang nr. 5 AARHUS UNIVERSITET 4. februar 2010 Personalenyt: Susanne Salzmann Heinrich-Heine Universitet, Düsseldorf er ansat som Postdoc i perioden Vejleder/vært: Birgit Schiøtt kontoradresse: telefonnr: salzmann@chem.au.dk Afdelingstilknytning: Biomodelling Group Elsa Fernanda Freitas da Silva University of Coimbra, Portugal er ansat som PH.D. studerende i perioden Vejleder/vært: Peter R. Ogilby kontoradresse: telefonnr: elsas@chem.au.dk Afdelingstilknytning: COMI

2011 Vejleder/vært: Birgit Schiøtt kontoradresse: 1510-417 telefonnr: 8942 3384 E-mail: salzmann@chem.au.

4 Lundbeck Foundation Center for Theoretical Chemistry Department of Chemistry Aarhus University Talk Thursday, February 11, 2010 at in Aud. I, Department of Chemistry New Molecules: Interplay of Theory and Experiment in Rotational Spectroscopy Jürgen Gauss Institut für Physikalische Chemie, Universität Mainz, D Mainz, Germany It will be demonstrated how high-accuracy quantum-chemical calculations can assist experimental investigations in the field of rotational spectroscopy. In particular, it will be shown how the interplay of theory and experiment in this area of research enables the detection and characterization of new molecules. Poul Jørgensen

Mainz, D-55099 Mainz, Germany It will be demonstrated how high-accuracy quantum-chemical calculations can assist experimental investigations in the field of

5 Lundbeck Foundation Center for Theoretical Chemistry Department of Chemistry Aarhus University Talk Thursday, February 11, 2010 at in Aud. I, Department of Chemistry Quantum Chemistry for Molecules with 1000 and More Atoms Christian Ochsenfeld Theoretische Chemie, Universität Tübingen, D Tübingen, Germany Quantum chemistry has evolved over the last decades to become a versatile tool for studying structures and properties of molecular systems. Despite this success, the applicability to large molecules is hampered by the strong polynomial increase of the computational effort with molecular size M. Therefore a central goal of our work is to overcome this scaling wall and to develop linear-scaling methods, which allow for quantum-chemical studies of molecular systems with 1000 and more atoms at Hartree-Fock (HF), Density-Functional Theory (DFT), and Møller-Plesset (MP2) levels. At the same time our methods guarantee fully-controlled numerical accuracies, so that no reliability is lost [1-3]. While in general HF and todays DFT approaches provide often useful results for describing many molecular properties (e.g., NMR), they fail for the calculation of intermolecular interaction energies, since dispersion-type effects are not or not sufficiently accounted for. However, such interactions are crucial for many chemical and biochemical processes. Here, our new MP2 method for reducing the O(M5) scaling to linear offers new possibilities [3], since it allows for the calculation of large systems such as, e.g., an RNA system with 1664 atoms and basis functions. The presentation will give an overview on new possibilities of quantum-chemical methods for studying complex systems. Furthermore, examples for a fruitful interplay between theory and experiment will be presented, which allows to gain new insights into molecular processes: the calculation of intermolecular interactions within molecular recognition processes, RNA-catalyzed Diels-Alder reactions, and receptor-virus interactions. References: [1] C. Ochsenfeld, J. Kussmann, F. Koziol; Angew. Chem. Int. Ed. 43, 4485 (2004) [2] M. Beer, C. Ochsenfeld; J. Chem. Phys. 128, (2008) [3] B. Doser, D. S. Lambrecht, J. Kussmann, C. Ochsenfeld; J. Chem. Phys. 130, (2009) Poul Jørgensen

de/qc Quantum chemistry has evolved over the last decades to become a versatile tool for studying structures and properties of molecular systems.

6 Ansøgningfrister til udvekslingspladser og stipendier i Hvis du vil på udveksling i Europa i , skal du søge senest 15. februar For ansøgninger om Erasmusplads og stipendium vil det være muligt at søge online. Find mere information på Udveksling med Latinamerika Aarhus Universitet er netop blevet partner i et Erasmus Mundus External Cooperation Window, som har til formål at styrke udveksling af studerende, phd-studerende og forskere mellem europæiske og latinamerikanske universiteter. Projektet uddeler i foråret nogle favorable stipendier til studerende og forskere til ophold på universiteter i Chile, Cuba, Ecuador og Venezuela. Der er ansøgningsfrist d. 26. marts. Læs mere og tilmeld dig informationsmøde d. 9. februar her Fremleje af bolig Hvis du planlægger at tage på udveksling og gerne vil beholde din lejlighed eller værelse i Århus, har du mulighed for at fremleje din bolig gennem Internationalt Center. Læs mere her Har du lyst til at blive mentor? Aarhus Universitet modtager årligt mere end 600 udvekslingsstuderende fra mange forskellige lande. En væsentlig del af modtagelsen af de internationale studerende står mentorerne for. En mentor er en AUstuderende fra det fag, hvor den udenlandske studerende skal læse. Det er en stor hjælp for de udenlandske studerende at have en sikker kontakt, men mindst lige så vigtigt er det, at mentorerne har stor glæde af kontakten med de udenlandske studerende og får nogle gode oplevelser ud af mødet med andre nationaliteter. Læs mere om, hvordan du melder dig som mentor OBS! Rejs ud! vil fremover kun blive sendt rundt på hele AU i særlige tilfælde, så for at sikre dig, at du modtager nyheder og info om det internationale område, skal du tilmelde dig via dette link: Tilmeld dig dette nyhedsbrev

Udveksling med Latinamerika Aarhus Universitet er netop blevet partner i et Erasmus Mundus External Cooperation Window, som har til formål at styrke udveksling af studerende, phd-studerende og

7 inano lecture of the week joint inano and Chemistry lecture - open to all Assistant Professor Alexander Zelikin Department of Chemistry and Interdisciplinary Nanoscience Centre Aarhus University Title: Polymer hydrogel capsules: Exotic drug carriers proven unique Time: Friday 5 February 2010, at 10:15-11:00. Coffee and bread will be served from 10:00 Location: Auditorium 3 rd floor, Dept. of Physics Abstract: Confinement of drugs, reagents and catalytic reactions within selectively permeable capsules is a nature inspired approach to create organized systems. The field of biomedical engineering aims to learn from nature and through a better understanding and control over cellular processes design more efficient drug carriers and explore novel opportunities in biomedicine. Over the past 5 years, we have developed polymer hydrogel capsules, from inception into an established biomedical platform with applications in anticancer therapy and vaccination, microencapsulated catalysis and cell mimicry. During this seminar, we will discuss the preparation of hydrogel capsules, related techniques in encapsulation of drugs and reagents, as well as specific examples of successful use of these capsules in biomedicine. We will then critically consider potential further directions and future developments of the field, particularly within the newly established laboratory of Medicinal Polymer Chemistry at the Department of Chemistry, Aarhus University.

of Physics Abstract: Confinement of drugs, reagents and catalytic reactions within selectively permeable capsules is a nature inspired approach to create organized systems.

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