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DTSTART;TZID=UTC:20240311T100000
DTEND;TZID=UTC:20240311T110000
DTSTAMP:20260423T011503
CREATED:20230907T121250Z
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SUMMARY:Seminar by Prof. Janine George on automation and workflows in atomistic simulation
DESCRIPTION:Save the date! OCAMM presents a special seminar by Prof. Janine George on automation and workflows in atomistic simulation. This invited seminar will take place at the Department of Chemistry and Materials Science\, Aalto University on 11 March 2024 @ 10:00 in lecture hall A304 (Ke2) at the main building of the School of Chemical Engineering in the Otaniemi campus\, Kemistintie 1\, 02150 Espoo. The seminar is open to all. Please join us in Otaniemi to learn more about how high-throughput calculations of molecules and materials can be made efficient and tractable! \nTitle\nData-Driven Chemical Understanding with Bonding Analysis \nAbstract\nBonds and local atomic environments are crucial descriptors of material properties. They have been used to create design rules and heuristics and as features in machine learning of materials properties [1]. Implementations and algorithms (e.g.\, ChemEnv and LobsterEnv) for identifying local atomic environments based on geometrical characteristics and quantum-chemical bonding analysis are nowadays available [2\,3]. Fully automatic workflows and analysis tools have been developed to use quantum-chemical bonding analysis on a large scale [3\,4]. The lecture will demonstrate how our tools\, that assess local atomic environments and perform automatic bonding analysis\, help to develop new machine learning models and a new intuitive understanding of materials [5\,6]. Furthermore\, the general trend toward automation in density functional-based materials science and some of our recent contributions will be discussed [7–10]. \nReferences \n\nJ. George\, G. Hautier\, Trends Chem. 2021\, 3\, 86–95.\nD. Waroquiers\, J. George\, M. Horton\, S. Schenk\, K. A. Persson\, G.-M. Rignanese\, X. Gonze\, G. Hautier\, Acta Cryst B 2020\, 76\, 683–695.\nJ. George\, G. Petretto\, A. Naik\, M. Esters\, A. J. Jackson\, R. Nelson\, R. Dronskowski\, G.-M. Rignanese\, G. Hautier\, ChemPlusChem 2022\, 87\, e202200123.\n“LobsterPy\,” can be found under https://github.com/JaGeo/LobsterPy\, 2022.\nA. A. Naik\, C. Ertural\, N. Dhamrait\, P. Benner\, J. George\, Sci Data 2023\, 10\, 610.\nK. Ueltzen\, A. Naik\, C. Ertural\, P. Benner\, J. George\, Article in Preparation 2024.\nJ. George\, Trends Chem. 2021\, 3\, 697–699.\nA. Ganose\, et al.\, “atomate2\,” can be found under https://github.com/materialsproject/atomate2\, 2023.\nA. S. Rosen\, M. Gallant\, J. George\, J. Riebesell\, H. Sahasrabuddhe\, J.-X. Shen\, M. Wen\, M. L. Evans\, G. Petretto\, D. Waroquiers\, G.-M. Rignanese\, K. A. Persson\, A. Jain\, A. M. Ganose\, Journal of Open Source Software 2024\, 9\, 5995.\nI. Batatia\, P. Benner\, Y. Chiang\, A. M. Elena\, D. P. Kovács\, J. Riebesell\, X. R. Advincula\, M. Asta\, W. J. Baldwin\, N. Bernstein\, A. Bhowmik\, S. M. Blau\, V. Cărare\, J. P. Darby\, S. De\, F. Della Pia\, V. L. Deringer\, R. Elijošius\, Z. El-Machachi\, E. Fako\, A. C. Ferrari\, A. Genreith-Schriever\, J. George\, R. E. A. Goodall\, C. P. Grey\, S. Han\, W. Handley\, H. H. Heenen\, K. Hermansson\, C. Holm\, J. Jaafar\, S. Hofmann\, K. S. Jakob\, H. Jung\, V. Kapil\, A. D. Kaplan\, N. Karimitari\, N. Kroupa\, J. Kullgren\, M. C. Kuner\, D. Kuryla\, G. Liepuoniute\, J. T. Margraf\, I.-B. Magdău\, A. Michaelides\, J. H. Moore\, A. A. Naik\, S. P. Niblett\, S. W. Norwood\, N. O’Neill\, C. Ortner\, K. A. Persson\, K. Reuter\, A. S. Rosen\, L. L. Schaaf\, C. Schran\, E. Sivonxay\, T. K. Stenczel\, V. Svahn\, C. Sutton\, C. van der Oord\, E. Varga-Umbrich\, T. Vegge\, M. Vondrák\, Y. Wang\, W. C. Witt\, F. Zills\, G. Csányi\, 2023\, DOI 10.48550/arXiv.2401.00096.\n\nAbout the speaker\nJanine George received her Bachelor of Science in Chemistry and Master of Science (summa cum laude) also in Chemistry\, both from RWTH Aachen University\, in 2011 and 2013\, respectively. She then obtained a Doctorate (Dr. rer. nat\, summa cum laude) in Computational Solid-State Chemistry under the supervision of Prof. Richard Dronskowski\, RWTH Aachen University in 2017. During 2018-2021 she held a Post-Doc position in the groups of Prof. Geoffroy Hautier at the Université catholique de Louvain (now at Darthmouth College) and Prof. Gian-Marco Rignanese also at the Université catholique de Louvain. Since 2021 she is Junior Group Leader of the Group “Computational Materials Design” at the Federal Institute for Materials Research and Testing (Department Materials Chemistry) in Berlin and\, since 2023\, she holds a joint appointment as Professor for Materials Informatics between the latter and the FSU Jena (Institute of Condensed Matter Theory and Optics).
URL:https://ocamm.fi/event/seminar-by-dr-janine-george-on-automation-and-workflows-in-atomistic-simulation/
LOCATION:Aalto University\, School of Chemical Engineering\, Kemistintie 1\, Kemistintie 1\, Espoo\, 02150\, Finland
CATEGORIES:Seminar
ATTACH;FMTTYPE=image/jpeg:https://ocamm.fi/wp-content/uploads/2023/09/janine.jpg
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
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DTSTART;TZID=UTC:20240311T141500
DTEND;TZID=UTC:20240311T151500
DTSTAMP:20260423T011503
CREATED:20240123T150442Z
LAST-MODIFIED:20240125T082125Z
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SUMMARY:Seminar by Prof. Richard Dronskowski on the crystal structure of carbonic acid
DESCRIPTION:Save the date! OCAMM presents a special seminar by Prof. Richard Dronskowski from RWTH Aachen\, Germany on the always fascinating (and sometimes controversial!) topic of carbonic acid. This invited seminar will take place at the Department of Chemistry and Materials Science\, Aalto University on 11 March 2024 @ 14:15 in lecture hall A304 (Ke2) at the main building of the School of Chemical Engineering in the Otaniemi campus\, Kemistintie 1\, 02150 Espoo. The seminar is open to all. Please join us in Otaniemi to learn something new (or revisit your ideas) about carbonic acid! \nTitle\nThe Crystal Structure of Carbonic Acid – A Stroll between Molecular Chemistry\, Theory\, High Pressure\, Neutron Diffraction\, and Chemical Bonding \nAbstract\nUbiquitous carbonic acid\, H2CO3\, a key molecule in biochemistry\, geochemistry\, and also extraterrestrial chemistry\, is known\, at least in principle\, from various physicochemical studies but is often considered\, even up to the present day\, a somewhat mysterious “non-existing” molecule. In fact\, the molecule has never been directly seen\, the reason being that high pressure is needed to stabilize it\, as easily shown by electronic-structure theory. After an eight-years research study\, the crystal structure of carbonic acid was determined from neutron-diffraction data on a deuterated sample in a specially built hybrid clamped cell using “Russian alloy”. At 1.85 GPa\, D2CO3 crystallizes in the monoclinic space group P21/c with a = 5.392(2)\, b = 6.661(4)\, c = 5.690(1) Å\, β = 92.66(3)°\, Z = 4\, with one symmetry-inequivalent anti-anti shaped D2CO3 molecule forming dimers\, as previously predicted. Quantum chemistry evidences π bonding within the CO3 molecular core\, very strong hydrogen bonding between the molecules\, and a massive influence of the crystal field on all bonds; phonon calculations emphasize the locality of the vibrations\, being rather insensitive to the extended structure. Now that carbonic acid has been firmly established\, this may be important for other fields\, for example CO2 “sequestration” and its the chemical consequences. Likewise\, carbonic acid probably plays a role in our solar system\, say\, on outer gas planets such as Uranus or Neptune and\, also\, on the Jupiter moon Europa. Finally\, many chemistry textbooks must be rewritten because the simplest molecule consisting of water and carbon dioxide actually exists. \nSee also: “The Crystal Structure of Carbonic Acid”. S. Benz\, D. Chen\, A. Möller\, M. Hofmann\, D. Schnieders\, and R. Dronskowski. Inorganics 10\, 132 (2022). \nAbout the speaker\nRichard Dronskowski studied chemistry and physics at the University of Münster in the early 1980s. After having received his diplomas in 1987 and 1989\, he got his Ph.D. in 1990 from the Technical University of Stuttgart and the Max Planck Institute for Solid State Research with the thesis “Condensed Clusters in Oxides and Arsenides of Molybdenum”. Five years later\, he received both habilitation and venia legendi from the University of Dortmund. \nIn his professional career he worked as a visiting scientist at Cornell University and the Max Planck Institute at Stuttgart. Since 1997 he has been with RWTH Aachen University where he holds the Chair of Solid-State and Quantum Chemistry. He is also engaged at the Hoffmann Institute of Advanced Materials in Shenzhen\, China.
URL:https://ocamm.fi/event/seminar-by-prof-richard-dronskowski-on-the-crystal-structure-of-carbonic-acid/
LOCATION:Aalto University\, School of Chemical Engineering\, Kemistintie 1\, Kemistintie 1\, Espoo\, 02150\, Finland
ATTACH;FMTTYPE=image/png:https://ocamm.fi/wp-content/uploads/2024/01/dronskowski.png
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
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