Job vacancies

Post-doctoral position: Research on CO2 conversion at the Theoretical Heterogeneous CatalysisGroup, Institute of Chemical Research of Catalonia, ICIQ (Spain)

Starting date: March 2020

Research project: OpenFoam COMSOL

The Theoretical Heterogeneous Catalysis group at the Institute of Chemical Research of Catalonia, ICIQ invites applicants for a talented postdoctoral researcher to work in an industrial project with TOTAL for the implementation of new technologies for the conversion of CO2 to valuable compounds following the initial works published in Nature Comm. 10, 3377 (2019) ( ).

The researcher will upgrade the results from First Principles Simulations to different kinetic and reactor models. Therefore, having a background in the use of OpenFoam (Catalytic modules) and/or COMSOL is a must. The work will be done in collaboration with an experimental group at ETH-Zurich (Switzerland) and will be funded by TOTAL. The contract will be for one year with an extension for a second one upon mutual agreement.

The applicant is expected to have a degree in Chemical Engineering, Physics, Applied Maths or similar areas. Previous experience in OpenFoam and/or COMSOL for the study of reactors will be considered as an extra merit. Excellent oral and writing and communication skills in English are required. The application should include in a single file: (i) a statement of interest, (ii) a CV, and (iii) the contacts of two persons willing to write a letter of recommendation.

For more information, please contact: Prof. Núria López, email:

The application shall be submitted to with the subject “Postdoc-TOTAL”. Applications will be evaluated continuously until the position is filled.

Several research group leaders, post-docs and PhD students available

The very recently established EU-funded NOMATEN Center of Excellence in Multifunctional Materials for Industrial and Medical Applications with the central node in Warsaw (Poland) is hiring several research group leaders, post-docs and PhD students. Prof. Mikko Alava (Aalto University and NCBJ, Poland) is the director of the CoE.
Research group leader positions (groups to be established by the hired leaders):
1) Material synthesis – High Entropy Alloys, composite materials, and advanced steels
2) Functional properties of materials – material microstructure, potential industrial applications of such materials.
3) Analytics and characterization – includes working at the experiment-model interface, where microscopic information is needed for model verification and where experiments pose theoretical questions.
4) Structure and function – research on multifunctional materials based on advanced computational models ranging from the ab initio scale to the mesoscale including molecular dynamics approaches.
DL: Jan 17, 2020. Salary range 3500-5300eur/month. Further info:
Several post-doc and PhD student positions in Prof. Mikko Alava’s group at NOMATEN:
Positions in fundamental questions in materials theory. The topics will range from the mechanical properties (yielding, time-dependent fracture) to the role and understanding of the microstructure in determining such properties. We also work on Machine Learning approaches in complex materials. Key words of importance are metal alloys, and High-Entropy Alloys in particular.

Post-Doc position available at Northeastern University (Boston, USA)

The Lopez group (Northeastern University) seeks an enthusiastic postdoctoral researcher with a background in theoretical chemistry and/or machine learning. This NSF-funded project focuses on using in silico screening and cheminformatics to identify next-generation organic photoredox catalysts. These catalysts are low-cost and require mild reaction conditions, offering a possibility to replace Earth-rare metal catalysts (i.e., Pd and Pt).   The candidate should have a strong background in theoretical chemistry, and or organic chemistry with experience in managing collaborative efforts with experimentalists. The focus of the research will be to elucidate the mechanisms of light-promoted pericyclic cascade reactions. The candidate should be familiar with Density Functional Theory computations for molecular ground- and excited-state structures to deepen the understanding of electronic transitions in organic substrates and the role of substituent effects on reactivities and selectivities. More details here

Post-Doctoral Position 18 months – (2020-2021) “Modelling of Thermal Transport in Liquid/Solid nanocomposites”

More details here

Master research internship at IFP Energies nouvelles (Rueil-Malmaison, France)

Start Date: January 2020

Project: Estimation of electromotive force of electrolyte/membrane systems by non-equilibrium molecular simulations

The development of redox flow batteries (RFB) has received a lot of attention as a large-scale energy storage technology for intermittent renewable energy sources because of their specific characteristics: tunable power and capacity, long life-cycle, rapid response time, and high energy efficiency. One of the main constituents of RFB devices is the semipermeable membrane required to separate the two electrolyte compartments, while allowing ionic continuity. One of the key points in the improvement of this kind of batteries is the optimization of the membrane’s permeability, while keeping its high selectivity. This optimization process should be done under the constraint of conserving the electromotive force (EMF) of the battery. The use of molecular simulations techniques (atomistic or mesoscopic) can help in this optimization process. The main idea is to model the ion diffusion and transport of the different electrolyte species through the membrane under the effect of an electric field.

The objective of the proposed internship is to use different simulation methods to test and validate a robust methodology to estimate the EFM on complex electrolyte/membrane systems. This internship will also provide information that is not accessible experimentally, such as the composition at the electrolyte/membrane interfaces.

Required background: Student must be in a Master degree program. Student must have a Chemical Engineering, Physical Chemistry, Physics or Chemistry or electrochemical background. Additional experience in Molecular/Mesoscopic Simulation techniques will be useful.

Internship period: 4-6 months

Monthly fellowship: between 600€ to 1000€ based on educational level and experience. Foreign students will receive a single additional compensation of 500€ at arrival.

Interested candidates should contact Dr. Carlos Nieto-Draghi ( or Dr. Theodorus De Bruin (

 The complete application should include: (i) a motivation letter; ii) a detailed CV, iii) the name and email address of two references.

The position is located at Rueil-Malmaison (France, Paris area)

POST-DOC OPENING: Modeling and molecular simulation of interfaces for a better understanding of (eco)-toxicity

More details here

Senior Researcher for Computational Modelling of Tribology

Barcelona/Alicante, Spain (full-time)

More details here

Research Associate (postdoc) in Multiscale Materials Modelling and Simulation – D231502R

Topic: Particle-based and continuum-based modelling and simulation of bacteria-induced precipitation of calcium carbonates in the cracks of self-healing concrete
Location: Newcastle University, Newcastle upon Tyne, NE1 7RU, United Kingdom
Salary : £30,395 – £39,610 per annum (depending on experience)
Closing Date to apply: 23 July 2019
Fixed term post until 31 August 2022

For more details:

For any informal inquiry, please contact:

PhD and Postdoctoral positions, particle-based modeling of cell biomechanics

PhD student and postdoctoral positions are currently available in the area of cell mechanobiology and particle-based methods at the Institute of Computational Science, USI Lugano, Switzerland. The successful candidates will work on the development and application of coarse-grained particle-based methods and models for simulations of cells in health and disease (cancer).

The positions are fully funded with initial gross annual salary of about CHF 47000 (~$47000) for PhD students and CHF 80000 (~$80000) for postdocs.  The starting date is as soon as possible, at the latest in spring 2020. Candidates should have strong programming skills (C++, GPU), background in numerical methods, and a degree in Applied Mathematics, Physics, Chemistry, Computer Science or a relevant engineering discipline.

Additional information can be found at Inquiries should be directed to Professor Igor Pivkin (igor.pivkin

Computational fluid dynamics engineering

The Paris Innovation Campus is Air Liquide’s largest R&D center. It develops innovative solutions for all the Group’s activities. The Paris Innovation Campus is a real talent pool, bringing together scientists from the best universities and engineering schools, thus promoting the diversity of skills. More than 250 researchers work in 35 laboratories equipped with state-of-the-art equipment and experimental platforms, allowing them to explore many areas of research.

Missions & Responsibilities

You will work in the brand new Paris Innovation Campus, within the Corporate Research and Development department of the Air Liquide Group, offering a stimulating environment with many challenges and new horizons. More specifically, within the R&D Global Lab “Computational & Data Science”, you will contribute to innovation projects in the field of hydrogen and synthesis gas production processes. In conjunction with various contacts within the Air Liquide Group, you will implement advanced modelling and numerical simulation methods with the objective of renewing Air Liquide’s technical offer in a competitive context.

Your main missions will be as follows:

  • Carry out modelling and numerical simulation studies to meet the needs of internal customers
  • Define and position the added value of a CFD (Computational Fluid Dynamics) approach in relation to project challenges
  • Develop CFD skills and tools for modelling production equipment at different scales, involving turbulent flows, heat transfer and chemical reactions
  • Manage and lead technical interfaces with other R&D teams and engineering in an international environment
  • Provide support to internal customers on specific requests
  • Develop academic and technical partnerships with laboratories and software publishers
  • Manage subcontractors for certain study phases
  • Protect inventions, file patents, publish certain results
  • Ensure traceability and capitalization of results

Profile and skills

We are looking for a candidate with an initial degree in fluid mechanics  or process  physics, preferably with a thesis and/or experience in an industrial environment in the field of numerical modelling and simulation. The skills required to succeed in this mission are as follows:

  • Knowledge of scientific computation : Fluid mechanics – Heat and mass transfert – Chemical kinetics – Use of CFD calculation codes
  • Programming of calculation codes and scripts
  • Teamwork and networking
  • Supervision of subcontractors and trainees
  • Analytical and synthetic mind
  • Good written and oral communication, ability to popularize knowledge
  • Creativity and open-mindedness, curiosity, ability to deepen, strength of proposal
  • Result-oriented customer spirit
  • English essential
  • Proficiency in German will be considered a major asset

Localization: Air Liquide Paris Innovation Campus – Les Loges en Jossas, Ile de France (France)

APPLY HERE : Innovation

Paris – Ingénieur Modélisation – H%2FF

PhD or Postdoc position available: MD simulation of dynamic contact lines

I am seeking a candidate who wants to work full time at the Helmholtz-Institute Erlangen-Nürnberg to study the contact line motion of droplets on soft substrates using computer simulations. The project is part of a Priority Program of the German Research Foundation and focuses on developing a novel approach aimed at removing the smearing effect of thermal capillary waves to compute the hydrodynamic fields accurately in moving droplet on substrates.
During the project, you will use molecular dynamics packages to simulate moving droplets both at the coarse-grained and at the atomistic level. You will develop new python-based analysis tools based on the Pytim ( package and you will compare your results with experimental results and

Being part of the Priority Program, you will benefit from a broad network of collaborators, as well as dedicated schools, workshops and conferences organized within the framework of the SPP2171 project.


– Solid background in either statistical mechanics, physics of liquids
or fluid dynamics, excellent written and spoken English.
– Confidence with at least one of the major molecular dynamics packages
– Experience in scientific programming (SciPy ecosystem, C/C++)

inquiries and applications to:
starting date: preferably September or October 2019

Postdoc position in Theoretical Quantum Physics at LMU Munich

We are seeking a highly motivated postdoc to join our Emmy-Noether research group in Theoretical Quantum Physics, starting off on 1.August at the LMU Munich. The candidates are expected to have strong analytic skills, ideally with a background in fermionic quantum systems and reduced density matrices. Mathematical Physicists are encouraged to apply as well. Our projects are concerning the interface of Quantum Information Theory and Quantum Many-Body Physics. We resort to analytic approaches partly complemented/guided by computational studies to gain universal insights into interacting quantum many-body systems. A particular emphasis lies on the concept of reduced density matrices and the ground state problem.

For more details see “PhD/Postdoc opportunities” on our (previous) website at

required documents:
– CV including a list of publications
– contact details of two referees
– a brief outline of research plans
– (link to) PhD thesis

inquiries and applications to (please state “postdoc” in the subject):
Review of applications will begin on 15 July, and continue until the position is filled;
starting date: 1 August or later in 2019

PhD position in Theoretical Quantum Physics at LMU Munich

We are seeking a highly motivated PhD student to join our Emmy-Noether research group in Theoretical Quantum Physics, starting off on 1.August at the LMU Munich. The candidates are expected to have strong analytic skills, ideally with a background in fermionic quantum systems and reduced density matrices. Mathematical Physicists are encouraged to apply as well. Our projects are concerning the interface of Quantum Information Theory and Quantum Many-Body Physics. We resort to analytic approaches partly complemented/guided by computational studies to gain universal insights into interacting quantum many-body systems. A particular emphasis lies on the concept of reduced density matrices and the ground state problem.

For more details see “PhD/Postdoc opportunities” on our (previous) website at

required documents:
– CV including a list of publications
– contact details of two referees
– (link to) Bachelor/Master thesis
– academic transcript

inquiries and applications to (please state “PhD” in the subject):
Review of applications will begin on 15 July, and continue until the position is filled;
starting date: 1 August or later in 2019

Postdoctoral position in computer simulations of protein-membrane interactions at the University of Fribourg, Switzerland

One ERC-funded postdoctoral position is immediately available in the Laboratory of Molecular Biophysics and Biochemistry at the University of Fribourg, Switzerland. The postdoc will investigate the interactions between disordered proteins and lipid membranes in the context of lipid transport and organelle dynamics, in collaboration with experimental labs with expertise in cell biology and biochemical reconstitutions.

Our group develops and applies computer simulations to investigate how biological processes

involving cellular membranes are regulated at the molecular scale. We combine these in silico

investigations with biophysical and biochemical approaches to understand key biological mechanisms

with atomistic molecular resolution.

Please check our group website ( for more information.

What we offer

We offer a stimulating, friendly and interdisciplinary work environment, with excellent working conditions (salary, resources, …) and frontier research projects.

The selected candidate will have the

opportunity to work with outstanding

international collaborators in the field of membrane biology.

The position is fully funded for 5 years. In addition, Swiss postdocs will have the

possibility to apply to prestigious and generous fellowships from the SNF to start an independent

career after completion of their postdoctoral fellowship

( or

Initial gross annual salary will be of 65,000 CHF (~ 65,000 $).


We are looking for highly motivated, team-oriented independent thinkers.

The applicant should have a PhD in physics, chemistry, physical chemistry, biophysics, engineering or a related subject. The applicant should have a background in molecular dynamics simulations of proteins, preferably disordered and/or unfolded, or polymers. Previous experience in combining simulations with experiments is a plus.

In general, any previous specific knowledge is less important than strong motivation, enthusiasm for

scientific research, problem-solving skills, and possibly a track-record of individual and team


Please send your application, including short cover letter (explaining background and motivation)

and a complete CV via e-mail to: stefano.vanni at The positions will remain open until


Post-Doctoral Research Position in Molecular Simulation of Soft Materials, The University of Alabama, USA

The Turner Lab at The University of Alabama (Tuscaloosa, AL, USA),, is seeking a post-doctoral researcher to work on modeling projects related to advanced membrane design.  In close collaboration with experimental colleagues, composite membrane materials composed of ionic polyimide backbones and a variety of ionic liquid additives are being designed for gas separation applications.  The modeling work involves extensive molecular dynamics simulations, Monte Carlo simulations, and a variety of computational analysis techniques.  This project is heavily supported by the U.S. Department of Energy and the National Science Foundation, and salary and benefits for both the post-doctoral position are highly competitive.  Interested students should send CV, statement of interest, and a list of professional references to: Prof. C. Heath Turner,  For general information, visit:

PhD position in Computational Polymer Physics of bacterial DNA in Lyon/Grenoble

We are looking for a scientists with a strong background in computer simulation and statistical or/and polymer physics and an interest in developing computational tools to understand the functioning of living organisms.

For details see here

PhD position in Molecular Simulations in the Thermodynamics Groups of MinesParisTech/TU Delft (co-tutelle)

We are looking for an engineer/scientist for an ambitious doctoral project devoted to molecular simulations applied to the gas processing industry. This is a collaborative project with the chemical/energy industry (these CIFRE) involving the development and experimental validation of new molecular modelling tools.

The successful candidate has:

  • a Master in engineering (preferred) or science
  • strong interest in molecular simulations for industrial applications
  • strong interest in interdisciplinary science
  • good knowledge of at least one programming language
  • excellent knowledge of English, good writing skills
  • ability to work independently and as international team player

The application deadline is June 30th 2019. The position will be available on September 1st 2019.

Duration: 4 years (50% of the time at TU Delft, 50% time at MinesParisTech Fontainebleau)

For further information, please contact Prof. Christophe Coquelet ( or Prof. Thijs Vlugt ( .

Postdoctoral Fellow position in the Laboratory of Chemoinformatics-University of Strasbourg, France

We are looking for a Cheminformatics Scientist for a postdoctoral project devoted to computer-aided design of new solvents. This is a collaborative project with the chemical/energy industry involving a database preparation, application of some machine-learning methods for building structure-property models, preparation and screening of a combinatorial library.

The successful candidate has:

  • a PhD in Cheminformatics
  • knowledge of a chemical database management system (e.g., ChemAxon)
  • expert knowledge of at least one cheminformatics toolkit (e.g. RDKit)
  • expert knowledge of machine learning techniques and good QSPR practices
  • expert knowledge of at least one scripting language in the context of data analysis (e.g. Python)
  • additional knowledge of a data pipelining tool (e.g. KNIME) would be advantageous

The application deadline is June 30th 2019. The position will be available on September 1st 2019.

Duration: 1.5 years

Please send applications by email in one PDF file to Prof. Alexandre Varnek (

Several PhD positions in machine-learning methods for materials science are available from September 2019 in the School of Physics and the CRANN Institute ( at Trinity College Dublin (Ireland).

All projects will include methodological algorithm development and materials science
More details are here

4-year postdoc position is available from September 2019 in the School of Physics and the CRANN Institute ( at Trinity College Dublin (Ireland).

The project will include methodological algorithm development and materials science. The successful candidate will also be asked to take some responsibility in Ph.D. students supervision and project management.
More details are here

Professorship in theoretical condensed matter physics

More info here

Post doctoral position in molecular simulation at IFP Energies nouvelles / Laboratoire de Chimie-Physique Université de Paris Sud

Starting Date: ASAP

Project: Coarse Grained modeling of transport properties of electrolyte complex systems for industrial applications

Many industries are faced with complex systems exhibiting a wide range of characteristic time and length scales. This is especially the case for electrolytes present in emulsions, heterogeneous fluids, and in general all multiphasic systems containing interfaces, encountered among others in industrial applications and in particular in electrochemical systems. Experimental measurements of thermophysical properties on such systems are not always easy or even possible. The use of molecular simulation methods is an alternative solution in order to assess relevant properties and to allow a better understanding of the physical phenomena involved.

Among the possible simulation methods, Coarse Grained (CG) modeling such as Dissipative Particle Dynamics (DPD) seems to be the best method for simulating the complex fluids considered. In the proposed post-doctoral work, a combined use of CG approaches with DPD and Monte Carlo simulation schemes will be investigated. The main objective of this project is to propose a consistent methodology to build a mesoscopic model (DPD) capable of predicting the transport properties (self-diffusion, Fickian scattering, viscosity, ionic conductivity, etc.) of ions in aqueous solutions.

The post-doc candidate is expected to have an excellent knowledge of molecular simulation techniques (atomistic and/or mesoscopic), chemical physics or physical chemistry background via Chemistry or Physics or Chemical Engineering studies. Computer programming in Fortran, C or C++, knowledge of statistical mechanics and molecular simulation software/methods will be appreciated. The candidate is expected to have good interpersonal communication skills.

The position is available for an initial period of one year that can be possibly extended, based on progress. The position is located in Rueil-Malmaison (France) in close collaboration with the Laboratoire de Chimie-Physique (LCP) at Paris Sud University. Gross salary will be about 3000 € / month.

Interested candidates should contact Carlos Nieto-Draghi at or Bernard Rousseau at The complete application should include: (i) a motivation letter, (ii) a detailed CV, (iii) two suggested names of referees.

One post-doctoral position open at EPFL, Lausanne, Switzerland

An outstanding candidate is sought with a background in the physical sciences (physics, chemistry, or materials science/engineering) alongside strong programming skills and organisational skills, and excellent work ethics.
The successful candidate will contribute to the development of a web-based collaborative environment for developing and distributing teaching and research material, within the project OSSCAR: funded by the EPFL Open Science Fund.
S/he will work under the joint supervision of Dr. G. Pizzi (NCCR MARVEL – Open Science Project: and Dr. S. Bonella (CECAM, to devise and implement tools for research and teaching in the domain of atomistic simulations.
The initial appointment is for one year, renewable upon mutual satisfaction for up to 36 months. Level of employment: 100%. More information, requirements for the position, and instructions on how to apply can be found here.
For best consideration, applications must be submitted by April 28th 2019. The position will however remain open until a suitable candidate is found.

Postdoc Position at Univ. Barcelona, in Mesoscale Modeling in Nanostructured Materials

More info here

Postdoc/PhD/Master positions in computational biology and modern drug discovery at the Shenzhen Institute of Advanced Technology (SIAT), Chinese Academy of Sciences

More info here

Research Associate at the Hamburg University of Technology, Germany

At the Institute of Polymers and Composites ( at the Hamburg University of Technology the following position – limited for 3 years – is to be filled at the earliest possible date

Research Associate / Research Associate
Fee group 13 TV-L, code no.: D-19-17

The FHH promotes equality between women and men. Women are under-represented in the area for which this position is advertised within the meaning of § 3 Sec. 1 of the Hamburg Equal Opportunities Act (HmbGleiG). We therefore expressly encourage women to apply. They are given priority in the event of equal suitability, competence and professional performance. Severely disabled and equal disabled persons have priority over applicants of equal aptitude, competence and professional performance who are not privileged by law.

Field of activity:
Doctorate within the subproject A5 “Infiltration of amorphous/hierarchical carbons” in the newly established research training group 2688 “Processes in natural and technical Particle Fluid Systems – PintPFS”.

The Research Training Group, which was founded by eight scientists from the TUHH in the fields of civil engineering, process engineering, mechanical engineering and materials science, is dedicated to the investigation of various processes in particle-fluid systems (PFS). These are subdivided into natural PFS, e.g. soils, and technical PFS, e.g. nanoporous substances such as aerogels, and are examined and researched using experimental and numerical methods. Special about the Research Training Group is the promotion and research of young scientists in a highly interdisciplinary environment, in which the various research laboratories at the TUHH (e.g. the Electron Microscopy unit) and various cooperation partners such as the Helmholtz Centre Geesthacht (HZG) and the German Electron Synchrotron (DESY) are integrated.

An excellent support and promotion of the scientific personnel as well as an international scientific exchange is guaranteed by an extensive guest and workshop program, a specialized lecture program and furthermore by interdisciplinary qualification possibilities of the Graduate Academy for Technology and Innovation of the TUHH as well as by Pro Exzellenzia for the further education of women in the natural sciences.

The infiltrability of microporous materials plays a decisive role in the storage capacity of batteries and supercapacitors. By investigating the processes on the sub-nanometer scale using ab-initio and molecular dynamics simulations, these will be investigated at the atomic level and possible optimization strategies identified.

First, realistic atomic models of amorphous and hierarchical carbon structures are developed for further simulation. The influence of different functional groups (e.g. carboxyl or hydroxyl groups) will be investigated in detail. Hierarchical materials, such as the in-house produced carbon nanotube forests, are investigated in close cooperation with the institute’s experimenters.

Completed scientific university studies, in particular in physics, physical chemistry, theoretical chemistry, materials science or similar (preferably with specialisations in physics informatics or chemoinformatics).

Special knowledge in the field of free energy calculation using classical molecular dynamics simulations, e.g. with LAMMPS and metadynamics, or density functional theory simulations, e.g. with VASP, as well as very good knowledge of at least one programming language (preferably C, C++, Python) is required. Very good written and oral English would be advantageous.

For further information, please contact Prof. Meißner at +49 40 42878-2580.

Applications with a curriculum vitae in table form and the usual documents must be sent by 28.02.2019 stating the identification number D-19-17 to:

Hamburg University of Technology
Personnel Department PV32/G –
21071 Hamburg, Germany

Or by e-mail to

Due to a large number of applications, the Technical University of Hamburg can only return application documents that are accompanied by a sufficiently stamped and addressed self-addressed envelope. Please do not submit originals.