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. The ideal candidate will have a strong background in modeling and simulation of atomic and molecular structures, along with extensive experience in analyzing the electronic and structural properties
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Computational Cost by Machine Learning and DFT-Based Data, Journal of Chemical Theory and Computation, 2024, 20 (16), 7287–7299. Funding category: Contrat doctoral PHD Country: France Where to apply Website https
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Helmholtz-Zentrum Dresden-Rossendorf - HZDR - Helmholtz Association | Gorlitz, Sachsen | Germany | about 2 hours ago
tasks # Performing quantum mechanical and ML-based simulations to determine CO2 adsorption energies # Application of self-consistent continuum solvation models to account for solvation effects
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combines state-of-the-art computational multiscale modelling (using DFT/TDDFT methods, collision theory, molecular dynamics, stochastic dynamics, Monte Carlo and analytical methods) and its thorough
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combines state-of-the-art computational multiscale modelling (using DFT/TDDFT methods, collision theory, molecular dynamics, stochastic dynamics, Monte Carlo and analytical methods) and its thorough
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is looking for a PhD Student (f/m/d) - Electrochemical swing adsorption of carbon dioxide. Your tasks Performing quantum mechanical and ML-based simulations to determine CO2 adsorption energies
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of configurations generated in silico as well as their thermodynamic, dynamic (phonon), and mechanical properties, and performing DFT/MLIP NpT and NVT molecular dynamics simulations. - Analyzing and exploiting
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methods and workflows for chemical problems and experience using simulation software Demonstrated experience with various computational chemistry techniques: DFT-, force-field- and/or molecular-dynamics
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of oxygenates from CO and/or CO2, and mechanistic studies including operando spectroscopy and possibly numerical simulations (microkinetics, DFT). The objective is to discover new eco-efficient catalytic phases
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functional theory (DFT) is used to simulate the adsorption properties of the identified MOFs. To date, some studies have already demonstrated this feasibility for the adsorption of toxic molecules, but