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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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industry. Responsibilities You will play a key role in advancing fundamental understandings of water and electrolyte thermodynamics by combining molecular theories and simulations, quantum chemical
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with industry. Responsibilities You will play a key role in advancing fundamental understandings of water and electrolyte thermodynamics by combining molecular theories and simulations, quantum chemical