PhD Studentship in Solid State Computational Chemistry

Location:  Instituto de Tecnologia Quimica, Valencia (Spain)
Salary:   EUR-16000 to EUR-20000. Full Time Fixed Term
Closing Date:   Position available
Interview Date:   Upon request. Skype account needed.
Reference:  CC322125

Computationally-led design of structure and properties in microporous crystalline materials

Applications are invited for One PhD studentship position in the research group led by Dr. German Sastre in Computational Chemistry at the Instituto de Tecnologia Quimica.  The position will be offered for 36 months in the first instance.

The project will involve the development and application of computer simulation methods for studying microporous crystalline materials. The position will involve a strong collaborative aspect with the materials synthesis and characterisation group led by Prof. Fernando Rey also at Instituto de Tecnologia Quimica.

The research will include the prediction of crystal structures suited for acid-base catalysed reactions where Brønsted site are required. Active sites will be computationally characterised in terms of crystallographic positions so as to minimise constraints in the micropore. The Al-distribution will be calculated within an energetic equation taking into account the filling of micropores by structure directing agents (SDA) of cationic nature, trying to model as accurately as possible the zeolite synthesis.

Computational high-throughput will be considered to deal with multiple Al distributions as well as to optimize SDAs for a given zeolite among a database of organic molecules that can be suitable SDAs. Artificial intelligence methods will be applied in order to unveil mathematical relations bewtween chemical descriptors. Physico-chemical new descriptors will be defined trying to correlate them with catalytic activity. This research will involve molecular and crystal structure modeling using both interatomic potentials and electronic structure methods.

Relevant publications:

R. Simancas, D. Dari, N. Velamazan, M. T. Navarro, A. Cantin, J. L. Jorda, G. Sastre, A. Corma, F. Rey;
"New type of organic directing agents constructed by building blocks for the synthesis of zeolites";
Science, 2010, 330, 1219-1222. DOI: 10.1126/science.1196240

M. Galvez-Llompart, A. Cantin, F. Rey, G. Sastre;
“Computational screening of structure directing agents for the synthesis of zeolites. A simplified model”;
Z. Kristallogr. 2019, 234, 451-460. DOI: 10.1515/zkri-2018-2132


Applicants should have some background in computational or theoretical chemistry, physics or a related discipline. The post requires a strong background in relevant molecular simulation, ideally with some experience in solid state simulations. Knowledge in programming and linux is also very valuable. Applications should include a CV and covering letter explaining interest and suitability for the position.

Informal enquiries:
For an informal discussion, prior to commencing the application process, candidates are encouraged to contact Dr. German Sastre (

We aim to be an equal opportunities employer and welcome applications from all sections of the community.