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on simulating nanoalloy structures to create a database for materials characterization. The main tasks include running molecular dynamics and Monte Carlo simulations to model nanoalloys under various
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to increase usage by the community. [1] https://doi.org/10.1039/C9SM01877H [2] https://doi.org/10.1063/1.5123683 [3] https://doi.org/10.6028/jres.123.004 key words Molecular simulation; Monte Carlo
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– Topic 38C Spin qubits are key building blocks for emerging quantum technologies, including quantum computing, quantum simulation, and quantum sensing. This PhD project investigates molecular spin qubits
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compositions of these materials with potential adsorption properties for simulants of toxic agents or catalytic properties of interest for degradation action, a molecular modeling approach based on density
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experience in machine learning and molecular simulation ? We're looking for our future PhD student ! Join us at Université Côte d'Azur, recognized since 2016 for its scientific and educational excellence
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detection by mass spectrometry, by combining molecular dynamics simulations and experiments (Figure 1).1-5 The present PhD thesis will investigate the effects of additional specific ions in fluid samples
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measure their mechanical, adhesive and frictional properties. By combining these data with classical molecular dynamics simulations and a molecular-scale approach to the thermodynamics of molecular
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descriptors, molecular simulations, and machine learning, this PhD project seeks to predict ion-exchange isotherm parameters directly from molecular properties. These predictions will be integrated
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underlying these processes remain poorly represented. This PhD project aims to fill that gap by using molecular simulations to quantify the interactions of SOM and EPS with water and minerals, and to connect
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Postdoctoral Research Associate will be responsible for AI-driven materials discovery. The position will collaborate with interdisciplinary teams to develop integrated molecular simulation and machine learning