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Up Directory CCL 18.07.18 4 PhD Fellowships Theoretical Chemistry Method/Software Development
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Date: Wed Jul 18 10:56:16 2018
Subject: 18.07.18 4 PhD Fellowships Theoretical Chemistry Method/Software Development
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 Skodowska-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 

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 
Enrolment in doctoral degree: RWTH.

- Project 2: Application-driven automated ReaxFF force field 
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 
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


- 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 possesion 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.

- 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,+,
- Prof. Leonhard: kai.leonhard,+,
- Prof. Verstraelen: Toon.Verstraelen,+,

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.
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