Summary
Rovira i Virgili University (URV), Tarragona, Spain, invites applications for a Postdoctoral Research Position in Computational Chemistry under the supervision of Dr. Albert Solé-Daura. The research project focuses on dynamic and collective effects in sustainable catalysis and spin-crossover processes. The successful candidate will work on computational modelling of photocatalytic and electrocatalytic CO₂ reduction, develop simulation methods for complex spin-crossover systems, and collaborate with experimental and theoretical research teams. The position offers an excellent opportunity to gain experience in mechanistic research, computational method development, and student supervision.
Designation
Postdoctoral Researcher in Computational Chemistry
Research Area / Subject Area
- Computational and Theoretical Chemistry
- Sustainable Catalysis
- Photocatalytic and Electrocatalytic CO₂ Reduction
- Spin-Crossover Processes
- Molecular Dynamics Simulations
- Density Functional Theory (DFT)
- Computational Method Development
Location
Rovira i Virgili University (Universitat Rovira i Virgili), Tarragona, Spain.
Duration and Starting Date
- Duration: 18 months
- Expected Starting Date: Early 2027
Eligibility / Qualification
Candidates must meet the following requirements:
- PhD degree in Computational Chemistry, Theoretical Chemistry, Chemical Physics, or a related discipline.
- Strong experience in Density Functional Theory (DFT) calculations and molecular dynamics simulations.
- Familiarity with computational chemistry software such as CP2K, Gaussian, ORCA, or similar packages.
- Programming skills and an interest in computational method development.
- Scientific independence and strong collaborative motivation.
- Good written and spoken English communication skills.
Desirable (but not mandatory):
- Previous experience in spin-crossover processes.
- Experience with nonadiabatic dynamics.
- Knowledge of solution-phase catalysis.
Job Description / Responsibilities
The successful candidate will have the opportunity to combine mechanistic research with computational method development, gain experience in student supervision, and broaden their research network.
The main responsibilities include:
- Computational Modelling: Model photocatalytic and electrocatalytic CO₂ reduction processes, investigating how the dynamic and collective behaviour of catalysts, substrates, solvents, and other reaction partners influences chemical reactivity.
- Method Development: Extend the applications of SURFXsim, an in-house developed computational code, to simulate and understand spin-forbidden dynamics in complex spin-crossover systems.
- Student Supervision: Contribute to the day-to-day supervision and scientific training of PhD and Master’s students.
- Research Collaboration: Collaborate with experimental and theoretical research partners.
- Scientific Dissemination: Publish research findings in scientific journals and present results at conferences and research group meetings.
How to Apply
Interested candidates should submit the following documents:
- Updated Curriculum Vitae (CV).
- Brief motivation letter.
- Contact details of two referees.
Applications should be sent directly to the supervisor:
Dr. Albert Solé-Daura
Email: albert.soled@urv.cat
Last Date for Apply
Before the end of December 2026.
Note: The original announcement specifies “before the end of December” but does not explicitly mention the year. December 2026 is inferred from the expected early 2027 starting date. Applicants are advised to confirm the deadline with the supervisor.
