PhD position: developing a genuine multi-scale rational design strategy for soft electronics

Key responsibilities

The response of internal and emergent functions to chemical or structural modification of molecular constituents is often very non-linear - sometimes even disruptive - and remains poorly understood, rendering the design of soft electronic materials with precise properties across different (correlated) scales a significant challenge. On the computational side, there is a historic separation between methods and scientific communities dealing with electronic function and with materials. In particular, quantum/function and classical modelling/materials differ in so many aspects that the community has thus far completely failed to bridge quantum and classical in a practical multi-scale approach. Here, we plan to benefit from the unique expertise available in our group with molecular optimisation, (hybrid) modelling at the quantum, atomistic and mesoscopic level, and with visual workflows for FAIR simulation. In particular, the candidate will extend an existing rational design strategy framework for coarse-grained molecular optimisation named EvoMD into a nested version for structure and function design across multiple scales. In this PhD project, we will focus on two aspects, namely:1) Retaining protein functions like proton pumping upon embedding in a designer mixed lipid/polymer membrane: how does the protein conformational sampling (and thus function) respond to embedding in a structured matrix and vice versa? 2) Evaluating quantum sensitivity: can we mitigate issues of sensitivity at the smallest scale in optimisation schemes? The PhD candidate will have the opportunity to work at the forefront of software development, multiscale simulation, machine learning for multi-objective optimisation, and workflow automation.

This project is part of a larger effort to develop schemes for the automated simulation of transition-metal containing molecules across the QM/classical boundary, for instance focussing on WALP-based metallopeptide insertion into lipid membranes for the purpose of charge transfer like in natural photosynthesis. Funding for other aspects of this development is currently actively sought.

The PhD candidate will be placed in the Leiden Institute of Chemistry research group of Agur Sevink, which is part of the Metals in Catalysis, Biomimetics & Inorganic Materials (MCBIM) group, providing a direct link to experimental research. We are looking for an enthusiastic, motivated and friendly PhD candidate with a multi-disciplinary background that is eager to collaborate, learn and try new things. The philosophy of the group is to select tools (simulation methodology) for a given challenge, not to seek challenges for a given tool. The visual workflow development is carried out in collaboration with dr. Xinmeng Li of BoundaryComputing (Salpa, salpa.app).

Selection Criteria

• Highly qualified and motivated graduates holding a master’s degree (or equivalent) in physical chemistry, physics, or related areas, with excellent grades.
• Experience with data-driven methods and optimization.
• Experience in modern simulation techniques at the quantum, atomistic and coarse-grained scale.
• No distinct preference for simulation techniques at either the quantum or classical domain, since they will be both equally important for the project.
• Good communication skills and good to excellent proficiency in English.
• A keen interest in carrying out research at the frontier of chemistry, physics and biology in a multidisciplinary environment.

Our organisation

The Faculty of Science is a world-class faculty where staff and students work together in a dynamic international environment. It is a faculty where personal and academic development are top priorities. Our people are committed to expand fundamental knowledge by curiosity and to look beyond the borders of their own discipline; their aim is to benefit science, and to make a contribution to addressing the major societal challenges of the future.

The research carried out at the Faculty of Science is very diverse, ranging from mathematics, information science, astronomy, physics, chemistry and bio-pharmaceutical sciences to biology and environmental sciences. The research activities are organised in eight institutes. These institutes offer eight bachelor’s and twelve master’s programmes. The faculty has grown strongly in recent years and now has more than 2.200 staff and almost 4,200 students. We are located at the heart of Leiden’s Bio Science Park, one of Europe’s biggest science parks, where university and business life come together.

The chemistry and life science research in the Leiden Institute of Chemistry (LIC) is organized around two major research areas: ‘Chemical Biology’ and ‘Energy & Sustainability’. The institute’s research themes illustrate the central position of chemistry between biology, medicine and physics. The various research topics carried out within these themes are ideal for executing interdisciplinary research.

For more information, see www.universiteitleiden.nl/en/science and http://workingat.leiden.edu/

Terms and conditions

We offer a full-time position for initially one year. After a positive evaluation of the progress of the thesis, personal capabilities and compatibility the appointment will be extended by a further three years. Salary range from € 3.204 to € 4.051 gross per month (pay scale P in accordance with the Collective Labour Agreement for Dutch Universities).

Leiden University offers an attractive benefits package with additional holiday (8%) and end-of-year bonuses(8.3 %), training and career development and sabbatical leave. Our individual choices model gives you some freedom to assemble your own set of terms and conditions. Candidates from outside the Netherlands may be eligible for a substantial tax break.

For more information about employment conditions, see https://www.universiteitleiden.nl/en/working-at/job-application-procedure-and-employment-conditions

All our PhD students are embedded in the Leiden University Graduate School of Science www.graduateschools.leidenuniv.nl. Our graduate school offers several PhD training courses at three levels: professional courses, skills training and personal effectiveness.

Diversity

Leiden University is strongly committed to diversity within its community and especially welcomes applications from members of underrepresented groups.

Applications

• In choosing between candidates, in case of equal suitability, preference will be given to internal candidates, women, the occupationally disabled and employees with a migration background.
• You live and are officially registered as resident in The Netherlands or are willing to relocate upon starting the position.
• A pre-employment screening (references, diplomas, certificate of good conduct (VOG)) may be part of the selection procedure.
• We ensure that our lecturers have a good level of English competency. Lectures who teach subjects in English have a minimum level of C1 for their English proficiency. We also believe it is important for international staff to have a good level of Dutch: they are expected to have at least C1 level of Dutch proficiency. Other staff who have the prospect of a permanent position are expected to have at least a passive understanding of Dutch.
• Leiden University expects faculty members to obtain the Basic Teaching Qualification (BKO). If the new employee does not yet hold this qualification or its equivalent, they must be willing to obtain it within two years.
• Acquisition in response to this vacancy is not appreciated. If you nevertheless choose to send us CVs, no rights can be derived from this.