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Call for Abstracts - Short Symposium "Quant ... (No replies)
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Call for Abstracts - Short Symposium 18th ICC
Within the framework of the 18th International Congress on Catalysis (ICC) to be held in Lyon from July 14th to July 19th 2024, a short symposium will be organized on “Quantum simulation combined with machine learning for catalysis.” The call for abstracts is open until October 31, 2023. We invite any interested researcher of the community to submit abstracts following the instructions provided at the official ICC website: https://www.icc-lyon2024.fr
Abstract: The advent of artificial intelligence and machine learning (ML) methods is expected to usher a new era in the field of computational chemistry applied to catalysis in the coming years. Thanks to these techniques and the massive expansion of computing systems, it may become possible to simulate more realistic catalysts at operating conditions at much lower computational cost while still maintaining quantum mechanical accuracy. This growing trend has been highlighted in various perspective articles published recently in catalysis journals showing the potential of combining machine learning and quantum simulation methods based on density functional theory (DFT). During this symposium, it is proposed to gather a broad international community working in computational materials science, quantum chemistry, catalysis (homogeneous, heterogeneous, enzymatic) and chemical engineering interested in fundamental and applied concepts. We aim at highlighting and discussing key challenges among the following items based on high quality oral contributions.
Symposium organizers: P. Raybaud (IFPEN, France), W. Schneider (Univ. Notre-Dame, USA), V. van Speybroeck (Ghent University, Belgium)