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PhD position at the VUBrussels - Computational C ... (No replies)
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Fully funded Ph.D. scholarship for 4 years from the Vrije Universiteit Brussel has been rewarded for the Excellence of Science project “PHOSPHORE”. The PhD will be carried out under the promotorship of Prof. Dr. Tom Hauffman, Professor of Electrochemical and Surface Engineering (https://www.surfgroup.be/surf-team) and Prof. Dr. Frederik Tielens, Professor of Chemistry and Inorganic Chemistry (https://algc.research.vub.be/matmod), at the Vrije Universiteit Brussel (VUB), Brussels Belgium.
The central hypothesis of the PHOSPORE project is that controlled (meso)porous metal phosphonates (PMP) synthesis conditions allow tuning the phosphonate-metal(IV) interactions for structural and property refinement, enabling their catalytic potential in biorefinery processes.
Therefore, the objective of the project is twofold: on the one hand, we aspire to combine the formulation of controlled model materials (i.e., MOFs and clusters) with an in-depth analytical methodology to elucidate the synthesis-properties relations of amorphous (meso)porous metal phosphonates. On the other hand, the catalytic performance will be correlated to the PMP active site accessibility and physicochemical properties, complementing the direct structural elucidation by the analytical methods and simulations.
Codes and techniques such as: VASP, CP2K and force-field MD using Gromacs, Monte Carlo (RMC) e.g. Fullrmc will be used in the simulations and modelling.
Keywords for the research part related to the PhD
DFT, Theoretical Chemistry, Molecular Dynamics, Spectroscopy, Materials Characterization by Surface Analysis, Machine Learning
The Ph.D. candidate will work in an exciting international environment and participate in the development of a young, research-oriented team, which has been successfully expanding in recent years and this in the strategically located capital of Europe. The obtained modeling results will be compared with experimental results obtained by our collaborators (UHasselt, UAntwerpen, KULeuven, UNamur, UCLouvain). This position is open for applicants with a background in modelling with DFT and/or force field calculations in the field of theoretical chemistry, materials science, catalysis, and preferably with experience of code writing.
Applicants should have a master’s degree in chemistry, physical chemistry or materials sciences.
Applications should be sent to [email protected] and [email protected] and with the subject: "Application for a Ph.D. EOS PROJECT". The application should include a CV, a cover letter describing why the candidate should be considered for this position, transcripts of the B.Sc. and M.Sc. courses and grades, and a list of two professors/advisors that have supervised the student in his/her B.Sc. and/or M.Sc. research project and are willing to provide a letter of recommendation. Furthermore, a proof of English proficiency should be provided.