PhD in Computational Electrochemistry (ANION)

Probing ultra-fast processes and correlations in nanoelectrochemistry: bridging time scales with path sampling.

Join us!
This PhD project focuses on understanding nanoscale electrochemistry, which is vital for next-generation devices in the electrification transition. It investigates how activity at one nanoelectrode site, or "hot spot," affects nearby sites via local fluctuations, such as in electrochemical potential or concentration. Using advanced simulations like transition path sampling with molecular dynamics and neural network potentials, the study aims to uncover molecular mechanisms behind these fluctuations and their impact on reaction rates. By modeling interactions between two hot spots under confined conditions, it will explore how correlations arise in non-equilibrium systems. The work involves developing novel simulation methodologies and collaborating with experimental research at the Advanced Nano-electrochemistry Institute of the Netherlands (ANION), contributing to sustainable electrochemical technologies to reduce carbon emissions.

What are you going to do
The successful candidate will develop and apply advanced path sampling simulations of classical molecular dynamics (MD), DFT-based MD and neural-net potentials to probe the activity at an electrode surface in general, and resolving the origin of the electrochemical fluctuations and correlations in particular. Further, the candidate will set up a multiscale reaction-diffusion model to bridge larger scales. This will yield insight under which (non-equilibrium) conditions correlations can emerge.
The candidate will collaborate with other ANION institutes and researchers, carry out independent research under supervision, write scientific papers for publication in peer-reviewed journals, and disseminate their work at (inter)national conferences.

Tasks and responsibilities:

• To carry out independent research in computational chemistry at HIMS;
• To be an active member of computational chemistry and of ANION;
• To contribute to the teaching and supervision of BSc/MSc students;
• To write scientific papers;
• To disseminate research, including through research data management;
• To write a thesis.

What do you have to offer?
A recent MSc degree in chemistry, chemical engineering, physics or related field.
Your experience and profile:

• a creative, curious, and self-driven nature with an interest in fundamental and applied research;
• good programming skills;
• excellent written and oral communication skills in English;
• good time management skills;
• a collaborative spirit and capable of working with other team members.

A background in numerical methods or molecular simulations and/or affinity/experience with molecular simulations and/or DFT calculations is a plus.

What we can offer you
We offer a temporary contract for 38 hours per week for the duration of 4 years (the initial contract will be for a period of 18 months and after satisfactory evaluation it will be extended for a total duration of 4 years). The preferred starting date is a soon as possible. This should lead to a dissertation (PhD thesis). We will draft an educational plan that includes attendance of courses and (international) meetings. We also expect you to assist in teaching undergraduates and master students.
The gross monthly salary, based on 38 hours per week and dependent on relevant experience, ranges between € 2,872 and € 3,670 (scale P). This does not include 8% holiday allowance and 8,3% year-end allowance.

What else do we offer
Besides the salary and a vibrant and challenging environment at Science Park we offer you multiple fringe benefits:

• 232 holiday hours per year (based on fulltime) and extra holidays between Christmas and 1 January;
• multiple courses to follow from our Teaching and Learning Centre;
• a complete educational program for PhD students;
• multiple courses on topics such as time management, handling stress and an online learning platform with 100+ different courses;
• 7 weeks birth leave (partner leave) with 100% salary;
• partly paid parental leave;
• the possibility to set up a workplace at home;
• a pension at ABP for which UvA pays two third part of the contribution;
• the possibility to follow courses to learn Dutch;
• help with housing for a studio or small apartment when you’re moving from abroad.

Where will you work
The Faculty of Science has a student body of around 8,000, as well as 1,800 members of staff working in education, research or support services. Researchers and students at the Faculty of Science are fascinated by every aspect of how the world works, be it elementary particles, the birth of the universe or the functioning of the brain.
The Van ‘t Hoff Institute for Molecular Sciences (HIMS) is one of eight institutes of the University of Amsterdam (UvA) Faculty of Science. HIMS performs internationally recognized chemistry and molecular research, curiosity driven as well as application driven. This is done in close cooperation with the chemical, flavor & food, medical and high-tech industries. Research is organised into four themes: Analytical Chemistry, Computational Chemistry, Synthesis & Catalysis and Molecular Photonics.

The Analytical Chemistry Group focuses on the development of new or greatly improved techniques or methods for the analysis of complex mixtures. The technical focus is on one- and two-dimensional separation methods, on hyphenation with detection and sample-preparation systems and on chemometric techniques for data handling and optimization. The application focus is on macromolecules, forensic science and a variety of other fields.

The Computational Chemistry Group is one of the research groups within the Van 't Hoff Institute for Molecular Sciences at the University of Amsterdam. Our research focuses on the development and application of advanced molecular simulation and multiscale modelling methodology to obtain novel and improved understanding of the behaviour of (bio)materials, and of complex (bio)chemical and physical processes that are of technological and scientific importance.

The Molecular Photonics Group aims to advance the fundamental knowledge of the dynamics of excited states in molecules and nano-sized objects, and to contribute with its expertise to applications of the photosciences.
The Synthesis & Catalysis encompasses organic synthesis and all aspects of catalysis, including homogeneous catalysis, heterogeneous catalysis, biocatalysis, organocatalysis, and catalysis engineering. Projects range from fundamental to applied research, with strong valorization aspects. The Synthesis & Catalysis represents these research groups:

• The Biocatalysis Group is part of the UvA Research Priority area in “Sustainable Chemistry” and carries out cutting-edge research at the interphase between the chemical and the biological sciences.
• The Catalysis Engineering Group focus to develop sustainable chemical processes. We combine knowledge from the fields of Materials Science and Chemical Science with expertise in the field of Reactor Engineering.
• The Flow Chemistry Group’s mission is to expand the available chemical space by embracing technology to the fullest extent. The aim of the Flow Chemistry group (a.k.a. the Noël Research Group) is to build bridges between chemical engineering and organic synthetic chemistry. Consequently, long-standing problems in synthetic chemistry can be overcome, which includes scalability, gas-liquid reactions, photochemistry, electrochemistry and the generation and use of hazardous reagents. This allows us to effectively expand the available chemical space by bringing overlooked or avoided reagents into play.
• The Functional Materials Group focuses on developing fundamental knowledge and materials that enable low-energy routes for the synthesis of chemicals, efficient molecular separations and selective chemical sensing.
• The Heterogeneous Catalysis and Sustainable Chemistry Group’s mission is to discover new catalysts and materials for sustainable chemistry and energy applications.
• The Homogeneous, Supramolecular and Bio-Inspired Catalysis Group main research objective is the development of novel catalytic processes driven by our knowledge of the relationship between structure and performance of the catalyst. Research projects span from fundamental to applied catalysis, the latter in collaboration with industry and via spin-off companies.
• The Industrial Sustainable Chemistry Group focuses on the transition to a circular economy and more specifically the transition from a fossil-based to a bio-based economy, connecting sustainable development and production of energy and chemicals. The group’s focus is on future polymers with bulk volume potential. We are active in projects involving biorefinery technology (industrial sugars), and monomers from biomass and from CO2 (the only two alternatives for fossil feedstock when making polymers).
• The Synthetic Organic Chemistry Group aims at the development of new synthetic methodologies and the (enantioselective) synthesis of biologically active molecules, using methodologies developed in our own group or in other groups.

In several research projects they cooperate with national and international chemical and pharmaceutical companies, sharing their expertise.

Do you have any questions or do you require additional information? Please contact:

• Prof. dr. P.G. Bolhuis, p.g.bolhuis@uva.nl

Do you recognise yourself in the job profile? Then we look forward to receiving your application by 1 February, 2025. You may apply online by using the link below.

Applications in .pdf should include:

• a curriculum vitae
• a letter of motivation
• any other required information

We will recruit until the position is filled and close the position when a suitable candidate is found.

38 hours per week

Science Park 904