Job openings: 4 PhD fellowships – Theoretical Chemistry – method/software development

PhD fellowships – summary

SCM, a scientific software company located in Amsterdam, developing software packages in the area of theoretical quantum chemistry and materials science, is coordinating the EC-funded European Industrial Doctorate network AutoCheMo, a collaboration with the Center for Molecular Modeling at Ghent University (T. Verstraelen) and the chair of Technical Thermodynamics (K. Leonhard) at RWTH Aachen University. This Horizon 2020 Marie Skłodowska-Curie ITN action provides generous funding for 4 Early-Stage Researchers (ESRs) with good salary and travel/mobility/family allowances. We’re looking for 4 outstanding postgraduates typically within 4 years of their MSc (see eligibility conditions below).

The successful candidates will be involved in the development of new concepts and tools to advance the field of complex reaction systems modelling, and in particular in the automatic derivation of complex chemical models from molecular simulations, which has the potential to become a very cost-effective tool in the design of industrial chemical reactors. This has driven the enormous progress in the field over the past decades but the exploration of complex reaction networks currently still requires an extensive (and sometimes unfeasible) amount of manual labor. AutoCheMo will surmount these manual bottlenecks by extending established methodologies (ChemTraYzer, ReaxFF and transition state theory) and by addressing their main limitations (scaling towards extended systems, overall reliability and the quantum-mechanical description of anharmonic modes, respectively) with new theoretical models and their corresponding implementations in user-friendly simulation software.

The earliest start date is September 2018, though a later start is definitely possible. Salary conditions, travel/ mobility allowances, and benefits will follow the attractive EU amounts for Early Stage Researchers in the H2020-MSCA-ITN-2018 call.

The PhD projects

The project contains 4 research-oriented PhD projects, with one ESR taking the lead in each of them but with plenty of opportunities to collaborate and exchange results. Each PhD project touches upon the expertise of all beneficiaries, and all students will be exposed to all three research environments: each ESR will be enrolled in a PhD programme at one of the two academic partners (RWTH or Ghent), will visit the other university for short periods, and all of them will spend half their time at SCM in Amsterdam.

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. Academic supervision will be provided by Prof. Kai Leonhard in Aachen and Prof. Toon Verstraelen in Ghent. Research actions are organized in conjunction with local and network-wide training, including academic and industrial specialist courses, transferable skills training, (international) workshops and training-through-research. The training events are dispersed throughout the timeline of the project, providing an ideal platform for the ESRs to flourish and become future leaders in academic or industrial research.

Project 1: Complex reaction networks

Objectives: To deal with the analysis of very large mechanisms and with large molecules, overcome current limitations by means of two approaches: the lumping of species and reactions, and the introduction of reaction classes.
Enrolment in doctoral degree: RWTH.

Project 2: Application-driven automated ReaxFF force field parameterization

Objectives: To develop a tool for the automated generation of new ReaxFF parameter sets, combining existing methods which are also further developed in this network: ChemTrAyZer, and methods to calibrate ReaxFF parameters.
Enrolment in doctoral degree: Ghent.

Project 3: Efficient (Bayesian) methods to estimate ReaxFF parameters

Objectives: To calibrate ReaxFF parameters for a given set of training data, an essential step for the automated force field parameterization envisaged in project 2.
Enrolment in doctoral degree: Ghent.

Project 4: Large amplitude motions

Objectives: To efficiently provide reaction rate and equilibrium constants accounting quantum-mechanically for coupled anharmonic motion.
Enrolment in doctoral degree: RWTH.

Job requirements

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, (Chemical) Engineering or Engineering Physics (depending on the project).
• Maximum of four full-time years research experience after MSc degree, and not being in possession of a PhD degree.
• Good written and verbal communication skills in the English language.
• Willingness to relocate between the corresponding academic host (i.e., either Aachen or Ghent) and Amsterdam (where the ESRs will spend half their fellowship), as well as for short-term stays (secondments) at the other academic partner.

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) and python.
• 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 fellowships will consist of an initial 3-year full-time position, with a possible extension. The positions are already available from September 2018 at the earliest, with flexibility concerning the starting date. Salary and secondary benefits will follow EU rules for salaries of Early Stage Researchers:

• Supergross monthly living allowance: 3,270 Euro / month to be multiplied by a country correction factor of 1.079 for The Netherlands, 1.00 for Belgium and 0.97 for Germany.
• Additional monthly mobility allowance of 600 Euro / month.
• Additional monthly family 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. 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.

The Hosts

About SCM

Software for Chemistry & Materials B.V., SCM, is a (now independent) spin-off company of the Vrije Universiteit Amsterdam, The Netherlands employing approximately 20 people. SCM develops, maintains, and markets the ADF Modeling Suite, used by computational (quantum) chemists, physicists and materials scientists in academia and industry. It includes the Amsterdam Density Functional (ADF) molecular DFT 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 and python scripting environments.

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. The TC group consists of about 30 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 has increased its scope to non-DFT methods. SCM is a science-focused company which has been around for over two decades. 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 and dynamism, Amsterdam has been elected as “best city for Millennials to live”, 4th most dynamic European city and best European tech city to work in, and it consistently ranks high in Mercer’s annual Quality of Living surveys (12th best one in the world, in 2018).

About the Center for Molecular Modeling at Ghent University

The CMM is a multidisciplinary research center that is currently composed of about 40 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.

About the Chair of Technical Thermodynamics at RWTH Aachen University

The Chair of Technical Thermodynamics has established the concept of the “thermodynamic elevator”: the description of a process on all relevant scales starting from the molecules up to the full process scale. The chair presently hosts four professors and more than 40 PhD students. It is tightly engaged in cooperation projects on biofuel production and utilisation as well as on CO₂ utilisation with industrial and academic partners. The PhD positions targeting graduation at RWTH Aachen will be located in the Molecular Systems Engineering group led by Prof. Leonhard.

Eligibility

We especially invite women to apply. EU mobility rules apply. 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 (“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

Those interested in this position are encouraged to contact project partners for further information:

• SCM: jobs at scm dot com
• Prof. Leonhard: kai dot leonhard at ltt dot rwth-aachen dot de
• Prof. Verstraelen: Toon dot Verstraelen at ugent dot be

Job applications can be sent by email to the same addresses (all three of them) until 16 August, but preferably sooner. The recruitment procedure will continue until all positions are filled, so applications after the deadline may also still be considered. 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.