29 Jan 2025
Job Information
- Organisation/Company
École des Ponts ParisTech- Department
CERMICS- Research Field
Mathematics » Applied mathematics
Chemistry » Computational chemistry
Physics » Chemical physics- Researcher Profile
Recognised Researcher (R2)- Positions
Postdoc Positions- Country
France- Application Deadline
31 Mar 2025 - 00:00 (Europe/Paris)- Type of Contract
Temporary- Job Status
Full-time- Offer Starting Date
1 Mar 2025- Is the job funded through the EU Research Framework Programme?
Not funded by a EU programme- Is the Job related to staff position within a Research Infrastructure?
No
Offer Description
Keywords: molecular dynamics, machine learning, rare event sampling
The aim of this project is to efficiently and accurately compute reaction rates of chemical transformations, typically in the field of catalytic chemistry (for instance alcohol isomerization). A first task will be to quantitatively study the limitations of approximate formulas obtained from harmonic transition state theory (Eyring-Kramers or Eyring-Polanyi formulas), by comparing the predictions of these approximate theories to reference results obtained either by direct numerical simulations or using dedicated numerical methods such as the adaptive multilevel splitting (AMS) algorithm [1]. A second task will be to improve the performance of AMS by combining it with importance sampling techniques and building good reaction coordinates, relying on neural networks such as bottleneck autoencoders, which have proved successful for free energy computations [2,3]. Improved reaction coordinate can be obtained by minimizing the total reaction rate of the associated effective dynamics [4].
This postdoctoral fellowship is funded by the PEPR B-best, through the project MAMABIO, whose overall goal is to develop new numerical methods to study reactions of transformation of biosourced molecules, in collaboration with IFP Energies nouvelles (Pascal Raybaud, Thomas Pigeon, Manuel Corral-Valero), and the group of Christoph Chipot (CNRS, University of Lorraine).
[1] T. Pigeon, G. Stoltz, M. Corral-Valero, A. Anciaux-Sedrakian, M. Moreaud, T. Lelièvre, P. Raybaud, Computing surface reaction rates by Adaptive Multilevel Splitting combined with machine learning and ab initio molecular dynamics, J. Chem. Theory Comput. 19(12), 3538–3550 (2023) https://doi.org/10.1021/acs.jctc.3c00280
[2] Z. Belkacemi, M. Bianciotto, H. Minoux, T. Lelièvre, G. Stoltz and P. Gkeka, Autoencoders for dimensionality reduction in molecular dynamics: collective variable dimension, biasing and transition states, J. Chem. Phys 159, 024122 (2023) https://doi.org/10.1063/5.0151053
[3] Z. Belkacemi, P. Gkeka, T. Lelièvre, G. Stoltz, Chasing collective variables using autoencoders and biased trajectories, J. Chem. Theory Comput. 18(1), 59-78 (2022) https://doi.org/10.1021/acs.jctc.1c00415
[4] W. Zhang, C. Hartmann and C. Schutte, Effective dynamics along given reaction coordinates, and reaction rate theory, Faraday Discussions, 195, 365-394 (2016) https://doi.org/10.1039/C6FD00147E
Where to apply
tony.lelievre@enpc.fr
Requirements
- Research Field
- Mathematics » Applied mathematics
- Education Level
- PhD or equivalent
- Research Field
- Chemistry » Physical chemistry
- Education Level
- PhD or equivalent
- Research Field
- Physics » Chemical physics
- Education Level
- PhD or equivalent
Skills/Qualifications
- Applicants must have a recent Ph.D. in Applied mathematics, Chemistry, Physics or Materials science
- Applicants should be hard working, analytical and have excellent writing and communication skills necessary to author technical and scientific reports, publications, and deliver scientific presentations, seminars, meetings and/or teaching lectures
- Experience of effective collaborations with a team of scientists of diverse backgrounds
Specific Requirements
- For researchers with background in physics/chemistry: expertise in numerical methods used in molecular dynamics, with track record of use and interfacing of simulation software
- For researchers with background in mathematics: prior experience in the mathematical and numerical analysis of rare event sampling methods and/or molecular dynamics
- Languages
- ENGLISH
- Level
- Excellent
Additional Information
Benefits
- Net salary: Approximately 2400 Euros per month, subject to discussion based on the candidate's experience.
- Contract duration: 12 months, renewable up to 18 months.
- Position to be filled as soon as possible.
Additional comments
Contact Tony Lelièvre at the email indicated above for questions on the content of the postdoctoral work and/or adequacy of application.
Work Location(s)
- Number of offers available
- 1
- Company/Institute
- Ecole des Ponts
- Country
- France
- City
- Champs sur Marne
- Postal Code
- 77455
- Street
- 6/8 avenue Blaise Pascal
- Geofield
Contact
- City
Champs sur Marne- Website
https://cermics-lab.enpc.fr/- Street
6-8 avenue Blaise Pascal- Postal Code
77420
STATUS: EXPIRED
- X (formerly Twitter)
More share options- Viadeo
- Gmail
- Blogger
- Qzone
- YahooMail
Similar Positions
-
Ultra Sensitive Sensors Based On Spin Electronics For Magnetrodes And Low Field [...], European Magnetism Association EMA, France, about 11 hours ago
Home EMA The European Magnetism Association Executive Board General Council Documents Membership EMA news Communication Social Networks Mailing Event Dissemination Rules All news EMA editorials Ob...