Fully funded Ph.D. scholarship for 4 years from the Vrije Universiteit Brussel has been rewarded for the project “Characterization of the Solid-Liquid Interface in Biological Minerals” supervised by Frederik Tielens, Professor in Chemistry and Inorganic Chemistry at the VUB, Brussels Belgium. (https://sites.google.com/site/frederiktielens/)

The project involves density functional theory (DFT) calculations, as well as force field calculations on minerals, mainly originating from biological calcification processes, in particular apatites, oxalates, whitlockites, but also silicates. Recently, we have obtained a new insight into in the characterization of kidney stones (Ca Oxalates) using a combined theoretical and experimental approach. The structural characterization using detailed atomic scale DFT simulations of these materials enabled to describe precisely the different polyhydrates of the Ca oxalates present, and is expected to be used in the characterization of natural kidney stones and in pathological diagnostics. The goal of the overall project is a logic continuation of the experimental work on the characterization of a selection of biominerals with our close collaborators is the study of the adsorption properties towards small molecules in a specific medium (kidney stone, bone, and silicas). In order to obtain a molecular picture of the interaction/adsorption complex between molecules of medical interest (cathechin, EDTA, citrate, amino acids, etc.) and Ca containing crystals, IR, Raman spectra and NMR shifts will be collected and compared with ab intio calculated spectra. This approach has shown in the past to be successful as can be seen in our former studies on the characterization of adsorption complexes. Structural analysis will be performed before and under incubation of different solutions including catechin, citrate, EDTA, and amino acids, , but also solutions containing high concentrations of urea and sodium chloride in order to understand the molecular interactions leading to crystal solubilization as far as oxalates are concerned.

You 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 Ph.D. candidate will continue that work together with another phD student working already on the project. The obtained modeling results will be compared with experimental results obtained by our international collaborators (UPMC Paris, hôpital Tenon Paris, Uni. Cambridge). This position is open for EU 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 periodic calculations. We are searching for an outstanding candidate for this position. Besides a strong scientific background it is important that the candidate has a good technical writing ability and verbal communication skills. We will only accept an exceptionally qualified student. That means only students with high grades and research experience in their B.Sc. and M.Sc. studies in chemistry, physical chemistry or biochemistry from top universities will be considered.

Applications should be sent to [email protected] before 1^st January 2018 with the subject: "Application for a Ph.D. position in computational materials science". 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.

Relevant publications:

Hydration in Silica Based Mesoporous Materials; A DFT Model, PCCP, 18, 32962, (2016).

The bi-modal acidity at the amorphous silica/water interface, J.Phys.Chem. C 119, 27354 (2015).

Hyperoxaluria is related to whewellite and hypercalciuria to weddellite: What happens when crystalline conversion occurs?, Comptes rendus de chimie, 19, 1492 (2016).

Whewellite, CaC2O4.H2O: NMR and crystallography approach, CrystEngComm. 15, 8840 (2013).