Spain – PhD in Computational Chemistry at Rovira i Virgili University

Job description

Location and Deadline

University: Rovira i Virgili University
Country: Spain
Deadline:
Fields: Computational Chemistry, Physical Chemistry, Chemical Engineering, Physics, Materials Science

Overview

Are you passionate about using computational tools to address some of the most pressing challenges in energy and sustainability?

Do you envision your research contributing to the development of efficient catalysts for industrial processes and climate solutions?

If so, the upcoming PhD opportunity in Computational Chemistry at Rovira i Virgili University in Tarragona, Spain, may be the perfect next step in your academic journey.

Strong global demand for sustainable energy solutions has placed catalysis research at the forefront of scientific innovation.

Computational methods are now more critical than ever for understanding the mechanisms behind catalytic reactions and designing new materials that can help combat climate change.

This PhD position offers the chance to be part of a cutting‑edge research project that bridges quantum chemistry, molecular simulations, and real‑world applications.

About the University

Rovira i Virgili University (URV) is a leading Spanish institution located in Tarragona, Catalonia, a picturesque Mediterranean city renowned for its rich history, Roman architecture, and vibrant cultural life.

Since its establishment, URV has built a reputation for excellence in research and teaching, attracting students and scholars from across the globe.

The university is particularly well‑regarded for its research in chemistry, engineering, and environmental sciences, and it fosters a collaborative, interdisciplinary academic environment.

With state‑of‑the‑art facilities and a commitment to internationalization, URV provides an ideal setting for ambitious doctoral students to thrive.

Spain itself offers a unique blend of academic rigor, cultural diversity, and high quality of life.

International students benefit from affordable living costs, a welcoming atmosphere, and access to a variety of research networks across Europe.

Tarragona, with its beautiful coastline, mild climate, and UNESCO World Heritage sites, provides an inspiring backdrop for both work and leisure.

Research Topic and Significance

The focus of this PhD project is the computational modelling of sustainable catalytic processes, with a particular emphasis on photo‑ and electrocatalytic reduction of carbon dioxide and oxidation reactions of industrial importance.

These chemical transformations lie at the heart of efforts to develop greener energy technologies and reduce greenhouse gas emissions.

By employing advanced computational techniques—from quantum mechanical calculations to atomistic molecular dynamics and statistical analyses—the research aims to uncover detailed mechanistic insights into how catalysts operate at the atomic level.

The ultimate goal is to establish design principles that will guide the creation of next‑generation catalysts with superior efficiency and selectivity.

This work is highly relevant in today’s context, as industries and governments worldwide seek innovative solutions to address climate change and move toward sustainable production methods.

The knowledge generated through this project has the potential to impact a wide range of applications, from renewable energy conversion to chemical manufacturing.

Project Details

The PhD position is supervised by Dr. Albert Solé and is based at Rovira i Virgili University in Tarragona.

The successful candidate will join a dynamic research team working at the intersection of computational chemistry, catalysis, and materials science.

The project will involve:

• Performing quantum mechanical calculations and molecular dynamics simulations using in‑house developed codes.
  
  
• Applying statistical methods to analyse simulation data and extract meaningful mechanistic information.
  
  
• Focusing on catalytic processes relevant to energy conversion, especially photo‑ and electrocatalytic CO₂ reduction and oxidation reactions.
  
  
• Collaborating with international experts and participating in multidisciplinary research and training activities.
  
  
• Contributing to the development of design strategies for efficient and sustainable catalysts.
  
  

The position is funded for four years, with a planned starting date in February or March 2026.

Candidate Profile

Qualifications

This opportunity is ideal for highly motivated individuals with a strong background in physical or computational chemistry, physics, chemical engineering, or closely related fields.

The following qualifications are sought:

• A Master’s degree in Physical or Computational Chemistry, Physics, Chemical Engineering, or a related discipline.
  
  
• Practical experience with computational chemistry software such as Gaussian, Gromacs, or CP2K.
  
  
• Programming skills, preferably in Python or C++, to facilitate code development and data analysis.
  
  
• Excellent communication skills in English, both written and spoken.
  
  
• A collaborative mindset and enthusiasm for multidisciplinary research.
  
  

Candidates with a passion for tackling sustainability challenges through computational science are especially encouraged to apply.

Application Process

The official application period for this PhD position is from October 27 to November 17 2025.

Prospective applicants should submit their official application within this timeframe.

In addition, candidates are encouraged to send an informal expression of interest—including a CV and a short cover letter—in advance.

Please refer to the official advertisement for application details.

Conclusion

This PhD position at Rovira i Virgili University offers a unique opportunity to contribute to the advancement of sustainable catalysis through computational research.

With access to cutting‑edge facilities, expert supervision, and a vibrant international community in Tarragona, you will be well‑positioned to make a meaningful impact on both science and society.

If you are eager to apply your skills in computational modeling to real‑world challenges and to develop as a researcher in an inspiring Mediterranean setting, do not miss this chance.

We encourage you to apply during the official period and to explore similar opportunities to advance your academic and professional goals.

Required Skill Profession

Técnica Del Plástico Y Procesos