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force field parameterised on-the-fly on ab initio data. Additionally, quantum mechanical calculations will be used to characterize electronic structure, photocurrent generation and transfer in terms
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is to understand and optimize PPA properties using a simulation strategy that spans from the molecular scale (ab initio calculations) to continuum approaches, thereby accounting for the different
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PhD Scholarship in High-level quantum chemistry calculations on key reactions in ammonia combustion.
For information on moving to Ireland please see www.euraxess.ie Detailed Project Description : Carry out high-level ab initio calculations for some key reactions in combustion chemistry model. Write and publish
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. Correlated experimental, ab initio and multi-scale techniques are central to our mission: Development and application of advanced simulation techniques to explore and identify the fundamental structures and
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time-scales: ab initio methods for the description of reaction processes, for the determination of electrochemical stabilities and for the optimisation of force fields; molecular dynamics simulations
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) in Chemistry, or other relevant scientific discipline (e.g. Physics, Materials Science). Candidates with experience in ab initio electronic structure methods, scientific programming, or scientific