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PhD Scholarship in Aarhus, Denmark – Chemistry, Nanoscience, Physics, Developing Systematic First-Principle Force Fields – Feb 2022

Aarhus University (AU), Denmark

Fully funded PhD fellowship (scholarships) in Developing Systematic First-Principle Force Fields for Master’s degree in in chemistry, nanoscience, physics is available at Graduate School of Natural Sciences, Aarhus University, Denmark Feb 2022

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General Info

Position: PhD Scholarship
Fellowship/Scholarship: Natural Sciences - Aarhus University GSNS PhD Scholarships
No. of Positions: 1
Eligibility (Gender):
Eligibile Nationals: All Nationals
Research Field: , ,
Joining Date: May 2022 or ASAP
Contract Period: 4 years

Department of Chemistry
Graduate School of Natural Sciences
Aarhus University (AU)
Langelandsgade 140, Aarhus C, Denmark

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Qualification Details

Applicants to the PhD position should have a relevant Master’s degree, or in the process of gaining a Master degree, in chemistry, nanoscience, physics, or related fields. The candidate should have a strong interest in method development, data analysis, making new mathematical models and implementing these in computational codes. Previous experience with using ab initio electronic structure methods and programming is advantageous, but not required. The ability to work independently and having good communication skills are expected. The candidate will have the opportunity of spending time in an international research group and attending international conferences.

Responsibilities/Job Description

Title: Re-advertisement: Developing Systematic First-Principle Force Fields

Research area and project description: Force fields are computational models of molecules that allow a computational fast evaluation of the energy for a given molecular geometry. The popular description of a force field is in terms of ‘balls and springs’, i.e. atoms represented as spheres are the fundamental building blocks, and bonds are modelled as springs. The main use of force fields is to calculate forces between molecules, as required to perform molecular dynamics simulations. This in principle allows the calculation of for example binding free energies of potential new drug molecules to a given target protein. Current production type force fields were designed three decades ago, and despite continuous parameter updates, are not capable of reliably calculating free energies with a sufficient accuracy. The goal of the project is to design a new force field derived from high level quantum mechanical results that will enable simulations to predict free energy differences of a few kJ/mol.

The goal of this PhD project is to design and implement an improved accuracy force field and test the performance for calculating free energy differences by molecular dynamics simulations. We have developed a novel bond capacity model that enables a description of molecular polarization using only atomic charges, and this will be the corner stone in the new force field. The project will involve generation of reference data by high level ab initio methods and analyze these in order to develop and parameterize a force field that can reproduce the reference data with a sufficient accuracy.


  1. S. Jakobsen, F. Jensen "Searching the Force Field Electrostatic Multipole Parameter Space." J. Chem. Theory Comp. 12 (2016) 1824
  2. E. Sedghamiz, B. Nagy, F. Jensen "Probing the importance of charge flux in force field modelling." J. Chem. Theory Comp. 13 (2017) 3715
  3. P. P. Poier, F. Jensen "Describing Molecular Polarizability by a Bond Capacity Model." J. Chem. Theory Comp. 15 (2019) 3093
  4. P. P. Poier, L. Lagardere, J.-P. Piquemal, F. Jensen "Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model." J. Chem. Theory Comp. 15 (2019) 6213
  5. P. P. Poier, F. Jensen "Polarizable charges in a generalized Born reaction potential." J. Chem. Phys. 153 (2020) 024111

How to Apply?

Online Application through "Apply Now" Button from this page or from advertisement webpage (URL below)

Reference Number: -
(If any, use it in the necessary place)

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Documents Required

Before you apply, please read the application guide thoroughly. You can find the guide here.How to apply:

1)      Find the application form:Go to - Note, the online application system opens on 1 December 2021.Choose February 2022 Call with deadline 1 February 2022 at midnight (23.59 CET).You will be directed to the call, and must choose the programme “Chemistry”.

2)      Fill in the following information:

  • Personal information
  • Academic background
  • Admission
  • Financing (if any): Please choose AU funds
  • Study: In the dropdown menu you must choose the project: “Re-advertisement: Developing Systematic First-Principle Force Fields (RDSFFF)”
  • Source (how you found out about the call)

Next to some of the information fields you will find a number. Click on the number to get further directions on how to fill in the information field/what information is needed.

3)      Application attachments:Please be aware that you cannot submit the application if one or several of these documents have not been uploaded.

If you wish to upload more than one document under each section, you must scan/merge all documents into one large PDF file and upload this. Please note that we reserve the right to remove scientific papers, large reports, theses and the like. Instead you can indicate a URL where the information is available.

All information in the application must be in English or Danish, preferably English. A certified English translation is required for documents written in languages other than English or one of the Scandinavian languages (i.e. Norwegian, Swedish or Danish) languages.

As a minimum, all applications must include (pdf-files only, max. 20 MB, and no zip):

  • Curriculum vitae,
  • Motivation (max. 1 page)
  • One reference (template for references)
  • Transcripts, grade point averages (weighted and unweighted), and diploma(s) for both Bachelor’s and Master’s degree. If the original documents are not in English or one of the Scandinavian languages (i.e. Norwegian, Swedish or Danish) then copies of the original documents as well as a certified English translation must be attached.
  • Project description (½-4 pages). For technical reasons, you must upload a project description. When - as here - you apply for a specific project, please simply copy the project description above, and upload it as a PDF in the application. If you wish to, you can indicate an URL where further information can be found. Please note that we reserve the right to remove scientific papers, large reports, theses and the like.
  • Documentation of language skills if required.

After submission of the application, you will receive a confirmation e-mail with an application ID, you should use for reference if needed.

The graduate school reserves the right to verify the authenticity of your educational diploma and transcripts:

  • Request additional information to verify an application.
  • Reject the application if it is proven, or if the University has reasonable belief, that the information provided is false or if the applicant refuses to provide the requested information, whether or not an offer has already been made.
  • For further information on applying, assessment procedures, etc. please see the GSNS Application Guide.

Please note:

  • The programme committee may request further information or invite the applicant to attend an interview.
  • The project will only be initiated if final funding (from the graduate school/the faculty) is secured.

All interested candidates are encouraged to apply, regardless of their personal background. Aarhus University’s ambition is to be an attractive and inspiring workplace for all and to foster a culture in which each individual has opportunities to thrive, achieve and develop. We view equality and diversity as assets, and we welcome all applicants.

About the Natural Sciences - Aarhus University GSNS PhD Scholarships

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About the Employer: Aarhus University (AU)

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Contact details

Applicants seeking further information for this project are invited to contact:Associate Professor Frank Jensen,

Advertisement Details: Re-advertisement: Developing Systematic First-Principle Force Fields

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