About The Event
Contexte, objectifs, retombés économiques et scientifiques…
Contexte La recherche et la synthèse de nouveaux composés chimiques sont aujourd’hui souvent associées à une étude par modélisation moléculaire. La modélisation moléculaire englobe les techniques permettant, non seulement de représenter les propriétés et les réactions chimiques mais aussi de manipuler les modèles des structures en deux ou trois dimensions. La première École d’Été Africaine de Modélisation Moléculaire a pour but de présenter l’état de l’art de la recherche en modélisation moléculaire. C’est le cadre idéal pour présenter des techniques de modélisation moléculaire de pointe utilisables dans de nombreux domaines (catalyse, énergie solaire, médecine…). Objectifs La première École d’été Africaine sur la Modélisation Moléculaire 2023 vise par le biais des conférenciers et des communications de faire découvrir la recherche en cours et offre des opportunités de discuter et de débattre des dernières technologies. C’est le cadre idéal pour présenter des techniques de modélisation moléculaire de pointe utilisables dans de nombreux domaines (catalyse, énergie solaire, médecine…). Tous ceux qui souhaitent améliorer leurs compétences en modélisation moléculaire ou qui souhaitent simplement développer son réseau de relations, d’informations dans un environnement accueillant et décontracté. Retombées de la manifestation : – Valorisation des résultats de la recherche dans le domaine modélisation moléculaire de pointe. – Discuter et de débattre des dernières technologies ayant en relation avec la modélisation moléculaire. – Formation des chercheurs sur des aspects scientifiques complémentaires souvent ignorés. – Réunir tous les concernés que ce soit universitaires ou jeunes chercheurs, autour de l’axe de la modélisation moléculaire. – Etablir des liens étroits entre chercheurs pour passer, de l’étape modélisation à l’étape synthèse, des résultats de labo à la valorisation et l’exploitation des résultats obtenus à travers les universités marocaines. – Mutualiser les expertises et discuter les voies possibles pour monter des formations dans les domaines connexes à la modélisation moléculaire et à ses applications.
Contenu et programme :
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DAY 1 : JUNE 13TH, 2023 9h00 – 9h30 REGISTRATION 9h30 – 10h15 OPENING CEREMONY 10h15 – 10h45 COFFEE BREAK 10h45 – 12h15 Practical aspects of computing energy profiles in homogeneous catalysis – Agustí Lledós Falcó, Universitat Autònoma de Barcelona, Spain 12h15 – 13h30 Quantum mechanics / molecular mechanics methods, with focus on ONIOM (Part 1) – Feliu Maseras, Institute of Chemical Research of Catalonia, Spain 13h30 – 14h30 Lunch break 14h30 – 16h00 Modelling of coherent and incoherent transport properties in Nanostructures – Stavros Athanasopoulos, Universidad Carlos III, Madrid, Spain 16h00 – 17h30 COFFEE BREAK AND POSTER SESSION 1 DAY 2 : JUNE 14TH, 2023 9h00 – 11h00 Modelling of Organic Semiconductors (Part 1: Isolated molecules) Jérôme Cornil, Université de Mons, Belgium 11h00 – 12h00 COFFEE BREAK AND POSTER SESSION 2 12h00 – 14h00 Workshop 1 : First hands on computational material science Amine Slassi, Institute of Nanoscience, Modena, Italy 14h00 – 15h00 LUNCH BREAK 15h00 – 18h00 UNIVERSITY CAMPUS VISIT DAY 3 : JUNE 15TH, 2023 9h00 – 10h30 Quantum mechanics / molecular mechanics methods, with focus on ONIOM (Part 2) Feliu Maseras, Institute of Chemical Research of Catalonia, Spain 10h30 – 11h00 COFFEE BREAK 11h00 – 13h00 Modelling of Organic Semiconductors (Part 2: Charge and heat transport) – Jérôme Cornil, Université de Mons, Belgium 13h00 – 14h00 LUNCH BREAK 14h00 – 16h30 Workshop 2 : Electronic structure calculations of molecular semiconductors – Stavros Athanasopoulos, Universidad Carlos III, Madrid, Spain 17h00 – 20h00 FOOTBALL TOURNAMENT DAY 4 : JUNE 16TH, 2023 9h00 – 10h30 Solvent Modelling in computational homogeneous catalysis Agustí Lledós Falcó, Universitat Autònoma de Barcelona, Spain 10h30 – 11h00 COFFEE BREAK 11h00 – 12h30 Quantum mechanics / molecular mechanics methods, with focus on ONIOM (Part 3) – Feliu Maseras, Institute of Chemical Research of Catalonia, Spain 12h30 – 14h30 LUNCH BREAK 14h30 – 16h30 Workshop 3 : Advanced computational materials science Amine Slassi, Institute of Nanoscience, Modena, Italy 16h30 – 17h30 CLOSING CEREMONY
Intervenants et invités spéciaux :
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Agustí Lledós – Universitat Autònoma de Barcelona, Spain Agustí Lledós was born in Barcelona (Spain) in 1955. He obtained a PhD in Chemistry from the Universitat Autònoma de Barcelona (UAB) in 1984. After a postdoctoral stay at the Université de Paris-Sud, he returned to UAB where he started a research group devoted to the computational study of organometallic reactivity. He has been Full Professor of Physical Chemistry at UAB since 1994 and Group Leader of the ‘‘Molecular Modeling of Transition Metal Systems’’ group. His research focuses on the computational modeling of the organometallic reactivity and homogeneous catalysis processes, with emphasis on reaction mechanisms. He received the ‘‘RSEQ-Bruker Award for Physical Chemistry’’ in 2008. From 2012 to 2018 he has been the vice-president of the Spanish Chemical Society (RSEQ). Feliu Maseras – Institute of Chemical Reserach of Catalonia (ICIQ), Spain Feliu Maseras received his Ph.D. in 1991 from the Universitat Autònoma de Barcelona (UAB). After long post-doctoral stays in the groups of Keiji Mokuma and Odile Eisenstein, he worked as Associate Professor in the group of Agustí Lledós in UAB, from where he moved to his current position as Group Leader at the Institute of Chemical Research of Catalonia (ICIQ) in 2004. His main research topic has been the computational study of the mechanisms of homogeneous catalysis with QM and QM/MM methods. Recent years have seen an increased interest on other processes such as host-guest catalysis, photocatalysis, single electron transfer. He has also started new research lines in big data treatment and in computational mechanochemistry. In recent years, Feliu Maseras has undertaken editorial activity. He has been a member of the Advisory Editorial Board of Chemical Society Reviews from January 2011 and, more significantly, Associate Editor of ACS Catalysis from March 2019. Jérôme Cornil – Université de Mons, Belgium Jérôme Cornil received a PhD in Chemistry from the University of Mons-Hainaut (Belgium) in 1996 under the supervision of Jean-Luc Brédas. After postdoctoral stays at the University of California at Santa Barbara (with A.J. Heeger) and at MIT Boston (with R.S. Silbey), he became a senior researcher of the Belgian National Fund for Scientific Research (FNRS) in 2000. His research interests mostly deal with the theoretical characterization at the atomistic level of the structural and electronic properties of organic and hybrid materials in their bulk or at interfaces in relation to their use in energy applications. He is (co-)author of more than 400 publications / book chapters. Stavros Athanasopoulos – Universidad Carlos III, Madrid, Spain Stavros Athanasopoulos studied Physics at the University of Ioannina, Greece and obtained his PhD in Physics at Lancaster University, UK (2005) where he studied quantum transport phenomena and Giant Magnetoresistance (GMR) in carbon nanotubes. During his postdoc at the University of Bath (2005-2008) he expanded his research field to organic electronics. In 2008, he moved to the Laboratory for Chemistry of Novel Materials at the University of Mons, where in 2009 he was awarded an FNRS Postdoctoral Fellowship. In 2012, he joined as a research associate the Optoelectronics group at Cavendish Laboratory, University of Cambridge and in 2015 he moved to the Soft Matter Optoelectronics group at the University of Bayreuth. In 2016, he was awarded an incoming CONEX-Marie Curie Experienced Professor Fellowship and joined the Universidad Carlos III de Madrid where he is currently a Visiting Professor. His research aims at furthering the understanding of charge and exciton transport phenomena in disordered semiconductors and the physics underlying next generation organic solar cells and OLEDs. He is developing and applying models to understand the optoelectronic properties of advanced functional materials using methods from statistical physics, condensed matter physics and quantum chemistry. Amine Slassi – Institute of Nanoscience (CNR-NANO), Italy Amine Slassi is a senior postdoc at CNR-NANO under the scientific supervision of Dr. Arrigo Calzolari. His current research activities are mainly focusing on studying the structural, electronic and vibrational properties of amorphous systems and amorphous/crystalline interfaces for the modelling of synaptic electronics devices (e.g. phase change memory) and neuromorphic computing, from first principles calculations, as part of two European Union projects: · INTERSECT project: Interoperable Material-to-Device simulation box for disruptive electronics (H2020-NMBP-TO-IND) funded by the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 814487. · OpenModel project: Integrated Open Access Materials Modelling Innovation Platform for Europe funded by the European Union‘s Horizon 2020 Industrial Leadership Project in the call DT-NMBP-11-2020 Open Innovation Platform for Materials Modelling (RIA), under grant agreement No. 953167. Having completed his Doctoral Studies (PhD) in Condensed Matter Physics (under direction of prof. Abdallah El Kenz) in 2016 from Faculty of Science of Mohammed-V University, Rabat- Morocco, he joined the Laboratory for Chemistry of Novel Materials (CMN) at University of Mons (UMONS)- Belgium as a postdoctoral researcher under the scientific direction of Prof Jerome Cornil, Prof. David Beljonne and Prof Roberto Lazzaroni, from October 2016 to September 2019. Right after that, he joined the National University of Science and Technology in Moscow (Nust MISiS) from December 2019 to March 2020. Since October 2020, he has joined National Research Council (CNR-NANO) of Italy.
Inscriptions et participation :
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School fees • Student Participant: (400 DH/ 40 €) • Doctor / Researcher Participant: (1000 DH/ 100 €) • Company Participant (1500 DH/150 €) • Payment must be made by credit card or bank transfer no later than May 15, 2023 through the registration system : • The Bank Name: Trésorerie Régionale de Kénitra • Name: Faculté des Sciences de Kénitra • RIB: 310 330 100 602 400 48108 0164 • As soon as the payment has been made, please send us a copy of your payment receipt together with the attached form by email to asmm@uit.ac.ma. Upon successful enrollment, you will receive an email confirmation • For participants interested in accommodation in the university city, please let us know by sending an email to asmm@uit.ac.ma. We will get in touch with you for more details. School deadlines Poster abstract submission deadline: 30 May 2023 School deadline : 30 May 2023
Partenaires et sponsors :
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Centre National de Recherche Scientifique et Technique Académie Hassan 2 des Sciences et Techniques Ecole Nationale Supérieure de Chimie Ecole Supérieure de Technologie Projet Européen – Open Model Institut Max Association Marocaine des Sciences et Technologies
Contact :
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Prof. Said Bouzakraoui Laboratory of Advanced Materials and Process Engineering Faculty of Sciences, Ibn Tofail University Phone : +212 694 500 393
siteweb: molecular-modelling.org
