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, quadrupolar nuclei, or two-dimensional NMR methods, is highly desirable. Experience with computational methods such as density functional theory calculations, geometry optimization, and prediction
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. The theoretical activities at Chemical Physics focus on electronic structure calculations within the density functional theory together with mean-field modeling and Monte-Carlo simulations for
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-balance assessments as feedback to improve treatment performance in iterative design–test–learn cycles Learn and apply computational methods (e.g. Density Functional Theory) to understand reaction
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van der Waals systems; have experience in electronic-structure calculations within density functional theory (DFT), using high-performance computing clusters and at least one specialized
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related software. Experience with density functional theory (DFT) or other computational modeling methods. Candidates must meet the required qualifications at the time of appointment. Application materials
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opportunities. We also have research groups that develop and apply density functional theory and other theoretical methods to understand and support experimental research related to hydrogen production and
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simulation (density functional theory, molecular dynamics, microkinetic modelling or other molecular simulation techniques relevant for the project), and who show aptitude to perform research in the
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theoretical approaches, including atomistic simulations and first-principles methods such as density functional theory (DFT). The candidate will contribute to modeling and optimization of ammonothermal GaN
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. Those range from Molecular Dynamics to Quantum Mechanical calculations such as Density Functional Theory (DFT). The resulting leads can be tested in vitro (in the lab), avoiding direct screening of ultra