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hydrogen generation, using density functional theory (DFT) and its time-dependent extension (TDDFT). 2. In silico design and characterization of new photosensitizers for green hydrogen generation, using
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model development, along with proficiency in programming (e.g., Mathematica, Python), is expected. Basic familiarity with density-functional theory (DFT) or similar computational methods is welcome
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-to-olefins, syngas-to-olefins) involve the production of hydrocarbons from renewable raw materials. In addition to periodic density functional theory (DFT), ab initio methods and molecular dynamics (MD
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advanced characterization methods of inorganic materials and their assemblies, ideally with a focus on battery materials. Demonstrated proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics
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prerequisites): Molecular dynamics (MD) and Density Functional Theory (DFT); Protein engineering; Aptamer design/optimisation; Molecular biology; Graphene. DC13: Structural engineering of bioreceptors
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): Molecular dynamics (MD) and Density Functional Theory (DFT); Protein engineering; Aptamer design/optimisation; Molecular biology; Graphene. DC13: Structural engineering of bioreceptors for graphene. Engineer
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framework for metalloenzymes containing bound metal cofactors, with a focus on the Ni(I)–F430 center of methyl-coenzyme M reductase (MCR). Using density functional theory (DFT), force-field parameterization
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, Physics, Computational Chemistry, Nanoscience, Chemical Engineering, or a related field. Strong background in modelling (electro)catalytic processes using periodic density functional theory (DFT) is
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insulators and superconductors, and light-driven phase transitions. The personal website can be found here: https://ias.szu.edu.cn/en/info/1046/3165.htm Position Description We invite applications for one
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of density functional theory (DFT) is beneficial but not required. Your workplace You will work in the Theoretical Physics Division: https://liu.se/organisation/liu/ifm/teofy . The division conducts research