29 Aug 2023
Job InformationOrganisation/Company
Sorbonne University
Department
Department of Chemistry
Research Field
Chemistry » Computational chemistry
Physics » Chemical physics
Researcher Profile
First Stage Researcher (R1)
Country
France
Application Deadline
18 Sep 2023 - 00:00 (Europe/Paris)
Type of Contract
Temporary
Job Status
Full-time
Hours Per Week
40
Offer Starting Date
1 Sep 2023
Is the job funded through the EU Research Framework Programme?
HE / MSCA
Is the Job related to staff position within a Research Infrastructure?
No
Offer DescriptionPosition 1, in the groups of Jean-Philip Piquemal, Louis Lagardère and Alexandre Tkatchenko.
State-of-the-art: Although it has been shown to be important in many contexts, many-body dispersion effects are not taken into account within standard molecular mechanics force-fields, even most advanced ones, due to the associated large computational cost. Recently, algorithmic advances drastically reduced this complexity, allowing to develop efficient models including such interaction.
Research goals: – Develop the coupling between the AMOEBA & SIBFA polarizable force fields with MBD. – Assess models for deriving permanent and induced (static and fluctuating) moments and establish connections between them. – Evaluate performance on small molecules, supramolecular and biological systems, and molecular crystals. – Consider the transferability across chemical space of organic molecules using ML techniques in collaboration with Tkatchenko.
For project details and also details of the recruitment process go to the PHYMOL webpage (https: // phymol.eu/) denoted as DC6. Project is 36 months in duration.
Position 2 in the groups of Jean-Philip Piquemal, Louis Lagardère and Alston Misquitta.
State-of-the-art: Molecular interactions are often strongly many-body in nature and of these many-body interactions, many-body polarization is often the most important, particularly in strongly polar systems like water. Explicit methods to include many-body polarization use point polarizabilities or Drude oscillators, both of which can capture the effects of classical polarization. These models have been shown to work very well for small molecular systems and have been used to predict the properties of molecular crystals, liquid water, water clusters, and also in larger bio-molecular simulations through semi-empirical parameterizations used in force-fields like AMOEBA.
Research goals: However, these many-body polarization models contain unknown parameters that need to be determined using ab initio data or experimental observables. Also, they do not take explicit account of a quantum contribution to the polarization: the charge-transfer or charge-delocalization energy. In this project we seek to develop a framework to solve these problems, and we will implement the models in Tinker-HP, a molecular dynamics code that will be used as the vehicle for validation of the models. This will enable complete assessment of the models and also make them directly usable by the entire Tinker-HP simulation community.
For project details and also details of the recruitment process go to the PHYMOL webpage (https: // phymol.eu/) denoted as DC5 . Project is 36 months in duration.
RequirementsResearch Field
Chemistry » Computational chemistry
Education Level
Master Degree or equivalent
Research Field
Physics » Chemical physics
Education Level
Master Degree or equivalent
Skills/Qualifications
International applicants with a strong interest in the scientific goals of PHYMOL. Applicants should hold a MSc or equivalent degree in the field of physics, chemistry, or chemical engineering. Experience & keen interest in programming (Python/C++/Fortran) is essential.
Eligibility criteria MSCA Mobility Rule: Researchers must not have resided or carried out their main activity (work, studies, etc.) in the country of the host organisation for more than 12 months in the 3 years immediately before the recruitment date. Exceptions apply. This rule may mean that you cannot apply for some projects. Further eligibility requirements and the selection process are described on our recruitment page. No PhD degree
Specific Requirements
Specific Requirements
For more specific requirements please go to websites of DC projects https:// phymol.eu/research.php
Languages
ENGLISH
Level
Excellent
Research Field
Chemistry » Computational chemistryPhysics » Chemical physics
Years of Research Experience
1 - 4
Benefits
Benefits Cutting-edge science in international collaboration in the UK/EU/US. Generous remittance: 1) Living allowance of €3,400 (country correction coefficient applies), 2) Mobility allowance of €600, 3) Family allowance (€660), if applicable. Employer costs and other deductions depend on the recruiting organisation.
Eligibility criteria
MSCA Mobility Rule: Researchers must not have resided or carried out their main activity (work, studies, etc.) in the country of the host organisation for more than 12 months in the 3 years immediately before the recruitment date. Exceptions apply. This rule may mean that you cannot apply for some projects. Further eligibility requirements and the selection process are described on our recruitment page. No PhD degree
Selection process
Send your CV to project leaders:
Prof. J.-P. Piquemal [email protected]
Dr. Louis Lagardere [email protected]
or to Phymol coordinators:
Selection includes an interview with the committee for shortlisted candidates.
Website for additional job details
https: // phymol.eu
Work Location(s)Number of offers available
2
Company/Institute
Sorbonne University
Country
France
City
Paris
Geofield
Where to applyCity
Paris
STATUS: EXPIRED