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Lecture by Alexandre TKATCHENKO

PhD students and postdocs present their work to Prof. Alexandre Tkatchenko from Center for Molecular Modeling on Vimeo.

Prof. Alexandre TKATCHENKO will give a lecture entitled 'Bridging the accuracy of quantum mechanics with efficiency of machine learning in molecular modeling' in the framework of the New Horizons Lectures in Chemistry by Solvay Institutes. Friday June 1 2018 at 11:00, iGent Tower, Technologiepark 15, 9052 Zwijnaarde

To attend this lecture, please register at
https://webappsx.ugent.be/eventManager/events/Tkatchenko
before May 29 2018.

ALEXANDRE TKATCHENKO is a Professor of Theoretical Chemical Physics at the University of Luxembourg. He obtained his bachelor degree in Computer Science and a Ph.D. in Physical Chemistry at the Universidad Autonoma Metropolitana in Mexico City. In 2008−2010, he was an Alexander von Humboldt Fellow at the Fritz Haber Institute (FHI) of the Max Planck Society in Berlin. Between 2011 and 2016, he led an independent research group at FHI. Tkatchenko has given more than 190 invited talks, seminars and colloquia worldwide, published more than 120 articles in peer-reviewed academic journals (h-index=49), and serves on the editorial boards of Science Advances (an open-access journal in the Science family) and Physical Review Letters. He received a number of awards, including the Gerhard Ertl Young Investigator Award of the German Physical Society in 2011, and two flagship grants from the European Research Council: a Starting Grant in 2011 and a Consolidator Grant in 2017. His group pushes the boundaries of quantum mechanics, statistical mechanics, and machine learning to develop efficient methods to enable accurate modeling of complex materials.

Lecture Prof. Bartolomeo Civalleri

On Wednesday May 2 2018 Prof. Bartolomeo Civalleri of the University of Torino, Italy, will give a lecture entitled 'Large scale hybrid HF/DFT calculations for solids with the CRYSTAL code' at the Center form Molecular Modeling. @ Auditorium Industrieel Beheer, 15:30.

Lecture Dr. Francois Xavier Coudert

Dr. Francois Xavier Coudert from Chimie Paris Tech will give a lecture entitled 'Complex behaviour of fluids in confined spaces of soft porous materials' at the Center for Molecular Modleing on April 25 2018 at 10:00 - Room Shingo, Technologiepark 903, Zwijnaarde.

Lecture Prof. Jin-Chong Tan

Prof. Jin-Chong Tan will give a lecture entitled 'Establishing Connections Between Framework Dynamics and Elasticity of MOFs' on Tuesday April 24 2018 at 10:00 at Room Shingo, Technologiepark 903, 9052 Zwijnaarde.

Het mysterie van ademende poreuze kristallen ontrafeld (Nature Communications)

(15-01-2018) Door een ingenieuze toepassing van thermodynamica en computersimulaties op de nanoschaal is een groep wetenschappers van de UGent erin geslaagd om het ademend gedrag van metaal-organische roosters te ontrafelen. Dit onderzoek, uitgevoerd aan het Centrum voor Moleculaire Modellering (http://molmod.ugent.be) van de UGent onder leiding van Prof. V. Van Speybroeck in samenwerking met de Universiteit van Montpellier, verschijnt deze week in Nature Communications.

Metaal-organische roosters vormen een klasse van veelzijdige materialen opgebouwd uit organische moleculen en metaalclusters met poriën op nanoschaal. Eerder werd experimenteel vastgesteld dat sommige roosters een ademend gedrag vertonen waarbij de poriën open en dicht kunnen gaan in veranderende omstandigheden van druk, temperatuur of gasadsorptie. Een dergelijke hoge graad van flexibiliteit is ongezien voor kristallijne materialen. Voor toepassingen biedt het sluiten en openen van de poriën grote opportuniteiten. Zo kunnen deze materialen worden ingezet als nanoschaal schokdempers alsook voor de filtering van koolstofdioxide uit de uitlaat van onze wagens en zelfs als veilig afleveringsmechanisme van medicijnen in het menselijk lichaam.

Tot nog toe was het onmogelijk gebleken om te voorspellen en te begrijpen wanneer en waarom sommige materialen ademen en anderen niet. Dit mysterie werd nu ontrafeld door gebruik te maken van computersimulaties op de nanoschaal waarbij zonder enige experimentele input het gedrag van atomen wordt berekend gebruik makende van fysische wetmatigheden. Deze inzichten werden voorts toegepast in een ingenieus thermodynamisch model dat toelaat om met de informatie verkregen op de nanoschaal het gedrag onder experimentele condities te voorspellen. De bevindingen betekenen een grote stap voorwaarts voor het ontwerp van materialen op de nanoschaal. Met behulp van theoretische berekeningen kunnen wetenschappers nu op zoek gaan naar geschikte materialen voor een specifieke toepassing. Als gevolg van deze procedure zou men kunnen voorspellen onder welke condities van druk, temperatuur of bijvoorbeeld hoeveelheid CO2 in de atmosfeer een materiaal plots begint in te krimpen of uit te zetten, CO2 opneemt of uitstoot en mechanische arbeid levert of opneemt.

Een gedetailleerd technisch artikel dat dit onderzoek beschrijft is verschenen in Nature Communications: Thermodynamic insight into stimuli-responsive behavior of soft porous crystals, L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck, Nature Communications, https://www.nature.com/articles/s41467-017-02666-y

Info
Dr. Louis Vanduyfhuys, Prof. Dr. V. Van Speybroeck
Centrum voor Moleculaire Modellering
T 09 264 65 60, 0472/934823
Louis.Vanduyfhuys@UGent.be, Veronique.VanSpeybroeck@UGent.be

How stable are metal-organic frameworks? New publication in Accounts of Chemical Research provides a theoretical guidance to reliably model their mechanical rigidity

In recent years, the Center for Molecular Modeling has spearheaded the development of a computational protocol to reliably model the mechanical stability of soft materials such as metal-organic frameworks. The result of this effort recently culminated in a comprehensive set of guidelines published in Accounts of Chemical Research. The published theoretical guidance facilitates the breakthrough of metal-organic frameworks for industrial applications, as it is able to select with high accuracy those materials which are sufficiently stable to be post-processed. Therefore, this Account is a textbook example of how molecular modeling may aid the experimental design of advanced materials with the common goal to bring their major industrial breakthrough closer to reality.

CMM researchers author a chapter in Elsevier book “Modelling and Simulation in the Science of Micro- and Meso-Porous Materials”

“Modelling and Simulation in the Science of Micro- and Meso-Porous Materials” was edited by Richard Catlow, Veronique Van Speybroeck and Rutger van Santen and covers cutting-edge topics in the fascinating field of micro- and meso-porous science encompassing modeling synthesis, sorption, complex catalysis and fundamental methodological developments. CMM authors dedicated a chapter to the challenging topic of entropy contributions to transition state modelling. Next to an extensive theoretical background, many examples of recent developments within the field of zeolite catalysis are discussed.

This book is a rigorous reference for graduate students and experienced researchers in the fields of chemistry, chemical engineering and materials science. The book is available in paper or eBook version and can be ordered via https://www.elsevier.com/books/modelling-and-simulation-in-the-science-o....

CMM's publication on the nature of active sites of UiO-66 in the catalysis of Fischer esterification was ranked second most downloaded in Journal of Catalysis

CMM's publication entitled "Nature of active sites and beneficial influence of water in the catalysis of Fischer esterification" by Chiara Caratelli, Julianna Hajek, Francisco G. Cirujano, Michel Waroquier, Francesc X. Llabres i Xamena and Veronique Van Speybroeck was the second most downloaded article of the last 90 days in Journal of Catalysis.

Prof. V. Van Speybroeck is co-chair of EuropaCat 2019

Prof. V. Van Speybroeck is co-chair of the 14th European Conference on Catalysis, EuropaCat 2019, which will be held in Aachen, Germany from 18-23 August 2019. The scientific programme of EuropaCat2019 will reflect the overall theme Catalysis without Borders and is a joint organization of the Catalysis Communities of Germany, The Netherlands and Belgium. The overall organization is headed by Prof. Walter Leitner from the RWTH Aachen University.

More information can be found on http://europacat2019.eu.

MSCA fellowships

Marie Skłodowska-Curie fellowships

The Center for Molecular Modeling is open to host potential MSCA Individual Fellowships, provided your research topic fits into our active research lines and provided you have a proven excellent track record. We are typically interested in researchers who can enforce our team and have a strong motivation to work in a highly ambitious research team. If you are interested, we request that you send your CV to Prof. V. Van Speybroeck (Veronique.vanspeybroeck@ugent.be). All applications will be screened upon their suitability to the criteria set above.

Our university provides support to potential applicants who choose UGent as host institution. More information can be found here: http://www.ugent.be/en/research/funding/postdoc/msca-if.htm

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