Sandra Luber

Abstract

ChemCatChemVolume 11, Issue 16 p. 3577-3578 InterviewFree Access Sandra Luber First published: 30 May 2019 https://doi.org/10.1002/cctc.201900801AboutSectionsPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat Abstract Sandra Luber was interviewed in celebration of her Carl Duisberg Memorial Prize and the Jochen Block Prize 2019. Find out more about her in this interview. Sandra Luber Position: SNSF Professor, University of Zurich (Switzerland) E-mail: sandra.luber@chem.uzh.ch Homepage: https://www.chem.uzh.ch/en/research/groups/luber.html ORCID 0000-0002-6203-9379 Education: 2007 MSc in chemistry ETH Zurich (Switzerland) 2009 PhD in quantum chemistry ETH Zurich (Switzerland) 2010 Postdoc Biozentrum Basel, University of Basel, Switzerland 2010-2011 Postdoc at Yale University (USA) 2016 Habilitation thesis, University of Zurich, Switzerland Awards: 2019 Carl Duisberg Memorial Prize of the German Chemical Society 2019 Jochen Block Prize of the German Catalysis Society 2018 Werner Prize of the Swiss Chemical Society Current Research: Development and application of theoretical (mainly first-principles) methods at the interface of chemistry, biology, physics, and materials science; dynamic ab initio methods; spectroscopy; study and design of functional compounds; catalysis. Hobbies: Dancing, playing music, attending cultural events, hiking I lose track of time when I am implementing new features/methods. If I were not a scientist, I would be a musician or lawyer. I admire people who are not only outstanding scientists but also have a strong character and an inspiring personality. My motto is: “If it is not good then it is not the end”. The most exciting thing about my research is that it is interdisciplinary, never boring, and gets to the bottom of things. What future opportunities do you see in your field? There is still much to do with various possible directions for advancements: For example, there is a clear need for more accurate/faster electronic structure methods for improved description of complex systems. Other aspects we have worked on are approaches beyond standard static approaches for consideration of the dynamics of the system under study, as well as inclusion of environmental effects and calculation of functional properties. Novel spectroscopic methods and multi-scale modelling for a better comparison to experimental data are required as well. Besides that, approaches based on artificial intelligence offer new possibilities in various areas, such as speed-up of computational methods, enhanced elucidation of reaction networks, and novel design approaches beyond traditional in silico design. Do you have any tips you would like to share with early-career female scientists? In my opinion, the most important thing is that you do what you like doing – that is where you will be good at. Perseverance is also vital. Aside from that, a network is very helpful, so make sure that you build one early in your career. And last but not least: Don't let yourself be forced into any gender clichés. How would you describe your research? We work on theoretical methods derived from quantum mechanics. Our work is quite interdisciplinary, as it combines computational approaches from various fields such as quantum chemistry and computational materials science, with applications, ranging from proteins over involved transition metal compounds to (periodic) condensed phase systems. In particular, recent developments have focused on accurate electronic structure methods and dynamic approaches for a more realistic description of the systems under study. In collaboration with experimental groups, research in catalysis has mainly dealt with the investigation and design of water splitting devices for sustainable energy storage and conversion. My three top papers: 1“Redox-Inert Cations Enhancing Water Oxidation Activity: The Crucial Role of Flexibility”: F. H. Hodel, S. Luber, ACS Catal. 2016, 6, 6750. (This publication deals with water oxidation catalysts featuring a cubane core in close analogy to the oxygen evolving complex in nature's photosystem II. Using forefront computational methods for reaction paths and inclusion of solvent effects, we show why bioinspired cubane catalysts containing a redox-inert metal center excel compared to analogous ones without a redox-inert metal center: the former show an unprecedented flexibility with respect to e.g. nuclear structure (opening of cubane core), ligand shell, protonation states as well as redox isomerism. Moreover, ligands acting as intramolecular base facilitate the water oxidation process. This has paved the way for design principles for bioinspired (cubane) water oxidation catalysts.) CrossrefCASWeb of Science®Google Scholar 2“Sum frequency generation of acetonitrile on rutile (110) surface from density functional theory-based molecular dynamics”: S. Luber, J. Chem. Phys. Lett. 2016, 7, 5183. (This paper is one example of our work on innovative dynamic methods in the field of spectroscopy for accurate and improved description of gas and condensed phase systems (for a review see, e.g., Chimia 2018, 27, 328). It describes an efficient approach for calculation of sum frequency generation spectra, which allows to gain valuable insight into structure and dynamics of molecules at interfaces, and a pioneering application to a gas-semiconductor interface.) CrossrefCASWeb of Science®Google Scholar 3“Recent progress in computational exploration and design of functional materials”: S. Luber, Comput. Mater. Sci. 2019, 161, 127. (This publication summarizes our recent work on various condensed phase systems. The first part describes novel methods for subsystem density functional theory (DFT) and spectroscopy (mainly vibrational spectroscopy), the second part deals with advanced protocols (such as DFT-based molecular dynamics, enhanced sampling methods) for elucidation of functional compounds. Moreover, our work on artificial water splitting catalysts and informed design is outlined.) CrossrefCASWeb of Science®Google Scholar Volume11, Issue16Special Issue: Women of CatalysisAugust 21, 2019Pages 3577-3578 This article also appears in:Catalysis AwardsWomen of Catalysis ReferencesRelatedInformation