Job opening EU PhD – Computational Chemistry – method/software development MOFs

Job opening: PhD (Marie Skłodowska-Curie H2020) in Theoretical and Computational Chemistry - method development and modelling of MOFs with force fields.

Job opening: PhD (Marie Skłodowska-Curie H2020) in Theoretical and Computational Chemistry – method development and modelling of MOFs with force fields

PhD fellowship – summary

SCM, a scientific software company located in Amsterdam, The Netherlands, developing software packages in the area of computational quantum chemistry and materials science, is participating in a EC-funded European Training Network called DEFNET, running from January 2015 until December 2018. This Marie Skłodowska-Curie H2020 scheme provides generous funding for an Early-Stage Researcher (ESR) with good salary and travel/mobility/family allowances. We’re looking for an outstanding postgraduate typically within 4 years of his/her MSc (see eligibility conditions below).

The successful candidate will be involved in method development to (i) further improve the algorithms in the core compute engines in ReaxFF (a program for modelling chemical reactions with atomistic potentials based on the reactive force field approach developed by van Duin and coworkers), (ii) and a whole new Molecular Dynamics driver under development at SCM, (iii) as well as the polarizable MOF-FF developed at DEFNET partner Ruhr-University Bochum. The goal is to develop and implement multiscale simulation force fields methods tailored for molecular network materials, namely Metal-organic Frameworks (MOFs), further improving these force fields with methods under development at Ghent University (Profs. Veronique Van Speybroeck and Toon Verstraelen) and Ruhr-University Bochum (Prof. Rochus Schmid). These new developments will strengthen SCM’s materials modelling suite, allowing the simulation of such materials across longer length scales and including various levels of disorder.

SCM is a spin-off of the VU University Amsterdam and rents its office space inside the Theoretical Chemistry corridor.

SCM maintains and develops several software packages used by computational (quantum) chemists, physicists and materials scientists in academia and industry. These include ADF and BAND, molecular and periodic DFT programs used by thousands of scientists worldwide.

Day-to-day guidance in Amsterdam will be performed by the experienced scientific staff at SCM consisting of senior PhDs focusing on software / method development, and with typically more than 10 years experience in scientific software development. The project will also involve close collaboration with Profs. Veronique Van Speybroeck and Toon Verstraelen of the well-known Center for Molecular Modeling (CMM) of Ghent University, institution which is intended to award the PhD.

The tentative start date is June 2015, though there is some degree of flexibility. Salary conditions, travel/ mobility allowances, and benefits will follow the attractive EU amounts for Early Stage Researchers in program H2020-MSCA-ITN-2015, which goes beyond the already above-average offers at Dutch universities.

Job requirements


  • The key point: proven algorithm and software development skills, combined with a solid knowledge of computational chemistry methods.
  • Being able to quickly grasp complex mathematical ideas in scientific publications, improve upon them, and convert them into clean and efficient source code.
  • MSc degree in Chemistry, Physics or Engineering Physics.
  • Maximum of four full-time years research experience after MSc degree, and not being in possesion of a PhD degree.
  • Good written and verbal communication skills in the English language.
  • Willingness to relocate for two three-month-long secondments (one at the academic partners and one at an industry partner in Southampton), as well as to relocate from Amsterdam to Ghent for a 4th year of the PhD.

Desirable additional knowledge and experience:

  • Acquaintance with reactive force fields methods.
  • Some experience with programming in a team, in a large-scale software package (>100,000 lines of code).
  • Working knowledge of Fortran(90).
  • General programming skills (UNIX, scripting languages, debugging, etc.).
  • Team player, with good two-way communication skills, highly self-motivated and able to work independently with excellent time management skills.

What we offer

The PhD fellowship will consist of an initial 3-year full-time position in Amsterdam, The Netherlands, and a possible 4th year in Ghent, Belgium. The position is available from June 2015 but there is (some) flexibility concerning the starting date. Salary and secondary benefits (including pension fund) will follow EU rules for salaries of Early Stage Researchers. Tax benefits (parts of salary and/or allowances paid tax-free) may be applicable in the Netherlands (depending on circumstances) for a successful candidate from abroad. Supergross monthly living allowance: 3,110 Euro / month to be multiplied by country correction factor of 1.043 for The Netherlands. Additional monthly mobility allowance of 600 Euro / month, and an additional monthly familiy allowance of 500 Euro / month (for researchers who have a family, regardless of whether the family will move with the researcher or not). In addition, the EU provides funding for training and transfer of knowledge expenses to the institutes.

Project details

The project is part of the European Training Network (“DEFect NETwork materials science and engineering”, DEFNET), led by Prof. Dr. R. A. Fischer (Ruhr-University Bochum). From the DEFNET abstract: “DEFNET focuses on porous coordination network compounds: Metal-organic Frameworks (MOFs) […]. MOFs are just on their way to become widely applicable. Intense research is ongoing with intense global competition. DEFNET materials based on MOFs hold promise for innovative functionalities which cannot be achieved by other materials and benchmarking is done against zeolites, which are established porous materials in industry for catalysis and sorption applications.”

About SCM and the Theoretical Chemistry group at VU University Amsterdam

Scientific Computing & Modelling NV, SCM, is a (now independent) spin-off company of the VU University, Amsterdam, The Netherlands employing approximately 15 people. SCM develops, maintains, and markets the Amsterdam Density Functional (ADF) package, consisting of the molecular ADF program, the periodic structure program BAND, the reactive molecular dynamics program ReaxFF, approximate DFT (DFTB) software, the COSMO-RS module for thermodynamics of mixed liquids, and their respective graphical interfaces. The working atmosphere at SCM is that of an informal small team of PhDs and PhD students doing intellectually challenging work. SCM shares office space and closely interacts with the well-known Theoretical Chemistry (TC) group led by professors Bickelhaupt and Visscher and emeritus professor Baerends and with the group of Prof. Ziegler at Calgary, Canada. The TC group consists of about 25 people, including a very international mix of PhD students, postdocs, and guests. SCM cooperates with a large and growing number of academic method developers around the world and is now increasing its scope to non-DFT methods, though the primary focus stays on electronic structure methods. SCM is a science-focused company which has been around for 15 years. It is financially solid, free of debt, growing, and profitable. SCM is located in Amsterdam, the very lively, enjoyable and internationally oriented (with 178 different nationalities) capital of The Netherlands. Thanks to its high quality of living, Amsterdam was elected as overall winner for “most attractive city to live in Europe”, beating Paris and Berlin.

About the Center for Molecular Modeling

The CMM is a multidisciplinary research center that is currently composed of about 35 researchers from the Faculties of Sciences and Engineering and Architecture of Ghent University. The Center focuses on frontier research in six major areas: chemical kinetics in nanoporous materials, computational material research on the nanoscale, spectroscopy, many-particle physics, model development and bio- and organic chemistry. The whole team consists of one full professor, one associate professor, one part-time associate professor, two part-time assistant professors and one emeritus full professor, seven post-doctoral researchers, 21 PhD students, one administrative staff member and various master students on a yearly basis. The basis of the success of the CMM lies in the interdisciplinary composition of the research team which consists of chemists, chemical engineers, physicists, physical engineers and bio engineers. Since its foundation in 2000 it has acquired a prominent position in previous research fields.


We especially invite women to apply. EU mobility rules apply. For this position in Amsterdam, the selected candidate may not have lived in The Netherlands for more than 12 months in the three years preceding the recruitment date. In principle, applicants can have any nationality, and any current residence (although immigration rules apply, favoring EU applicants). Candidates who already have more than 4 years (full-time equivalent) of research experience after obtaining their MSc degree or who have already been awarded a PhD degree are not eligible according to the EU rules for this project: “Early-Stage Researchers (ESRs) shall, at the time of recruitment by the host organisation, be in the first four years (full-time equivalent research experience) of their research careers and not yet have been awarded a doctoral degree. Full-Time Equivalent Research Experience is measured from the date when a researcher obtained the degree which would formally entitle him/her to embark on a doctorate, either in the country in which the degree was obtained or in the country in which the researcher is recruited or seconded, irrespective of whether or not a doctorate is or was ever envisaged.”

Further information, applying

Detailed information on SCM and ADF can be found at SCM’s website. Those interested in this position are encouraged to contact SCM (at jobs at scm dot com, tel: +31-20-5987626) for further information. Job applications can be sent by E-mail to the same address until 20 March, but preferably sooner. Applications should contain a CV, data to support that you are an excellent young scientist, a letter explaining the detailed motivation for applying, a list of publications, and last but not least a clear and complete summary of your programming and method development experience (as opposed to using standard existing software). References may be requested at a later stage.

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