Exciting PhD Scholarship Opportunity in Computational Chemistry at ICIQ 2024

Posted Date: August 18, 2025

Deadline: 27-Oct-2024

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Open PhD Scholarship Opportunity in Computational Chemistry at the Institute of Chemical Research of Catalonia (ICIQ)

Explore an exciting PhD Scholarship Opportunity in computational chemistry at ICIQ, Tarragona. Develop cutting-edge simulations for catalytic processes in energy and sustainability. Apply by Oct 27!

Exciting PhD Scholarship Opportunity in Computational Chemistry at ICIQ
Exciting PhD Scholarship Opportunity in Computational Chemistry at ICIQ

Are you passionate about cutting-edge research in computational chemistry? Here’s an incredible opportunity to advance your career at one of the world’s leading research institutions. The Institute of Chemical Research of Catalonia (ICIQ), located in the historic and picturesque city of Tarragona, Spain, is offering a PhD position focused on simulating complex catalytic processes in dynamic environments.

Position Overview

  • Position: PhD Student in Computational Chemistry
  • Research Area: Development of new collective variables for simulating complex catalytic processes in explicit and dynamic environments
  • Duration: 4 years
  • Starting Date: January 2025
  • Institution: Institute of Chemical Research of Catalonia (ICIQ)
  • Location: Tarragona, Catalonia, Spain

About ICIQ and Tarragona

The Institute of Chemical Research of Catalonia (ICIQ) is globally recognized for its leadership in chemical research. Located in Tarragona, a scenic city along the Mediterranean coast, just an hour by train from Barcelona, ICIQ provides an inspiring environment for scientific excellence. The city is renowned for its stunning coastal views, pleasant weather, and rich historical legacy. Its vibrant cultural scene and Roman ruins have earned it UNESCO World Heritage Site status, offering a perfect blend of professional and personal life for researchers.

Project Description

This PhD project will focus on the development and application of new computational tools to simulate catalytic processes, targeting fields like energy and sustainability. The project will:

  • Develop new codes for the simulation of catalytic processes in complex, dynamic environments.
  • Integrate these codes with established quantum chemistry software packages such as CP2K, Gaussian, and Gromacs.
  • Involve close collaboration with experimental partners and active participation in multidisciplinary research teams.

Your work will contribute to sustainable solutions in the field of energy by advancing catalytic simulations that reflect realistic conditions, enabling more accurate predictions and applications.

Candidate Requirements

To excel in this role, candidates must meet the following criteria:

  • Master’s Degree in Physical or Computational Chemistry, Physics, Chemical Engineering, Mathematics, or Computer Science.
  • Proven experience in computational chemistry software such as CP2K, Gaussian, and Gromacs is essential.
  • Strong programming skills in C++ and Python are highly desired.
  • Excellent communication skills in English, both written and spoken, are mandatory.

This role is designed for candidates with a passion for computational chemistry who are eager to explore new methods in catalytic process simulation. Strong problem-solving abilities and an enthusiasm for interdisciplinary collaboration are key.

Why Join This Project?

This PhD opportunity offers a unique platform to work on high-impact research with real-world applications. By developing new computational methods for catalytic processes, you will be contributing to advancements in energy sustainability—an area of increasing global importance. At ICIQ, you will have access to world-class facilities, resources, and a diverse community of researchers committed to pushing the boundaries of chemical research.

How to Apply

Applications must be submitted through the ICIQ official recruitment platform between 30th September and 27th October 2024. To apply, visit ICIQ Careers Portal.

Application Details

  • Submit a CV and a brief cover letter/motivation letter outlining your interest and suitability for the position.
  • Candidates are also encouraged to contact Dr. Albert Solé-Daura in advance at asole@iciq.es to discuss the position or ask questions.

Why Tarragona?

Tarragona offers an extraordinary lifestyle, with its:

  • Proximity to the Mediterranean Sea and pristine beaches
  • Warm, sunny weather
  • Rich cultural heritage, including well-preserved Roman ruins like the amphitheater
  • A vibrant social and academic scene, with proximity to both Barcelona and the Pyrenees Mountains for weekend explorations.

This opportunity at ICIQ is perfect for those seeking to combine a rewarding PhD career with an enriching life experience in one of Spain’s most charming and historically rich cities.

Don’t miss the chance to be part of this groundbreaking project in computational chemistry!

Frequently Asked Questions
With a PhD in computational chemistry, you have a wide range of career opportunities across academia, industry, and government research. Some potential career paths include:Academic Research and Teaching: You can pursue postdoctoral research and eventually become a professor, leading your own research group. Pharmaceutical Industry: Work in drug design and discovery, using simulations to model molecular interactions. Materials Science: Develop new materials, including catalysts, polymers, and nanomaterials, through computational modeling. Energy Sector: Focus on renewable energy research, such as improving battery technology or simulating catalytic processes for energy storage and conversion. Software Development: Create and optimize computational chemistry software, which is in high demand for research and industry applications. Consulting and Data Science: Apply computational skills to solve problems in sectors such as chemical engineering, process optimization, and environmental sustainability.
The benefits of computational chemistry include:Cost Efficiency: It reduces the need for expensive laboratory experiments by allowing researchers to simulate and predict chemical reactions and properties. Speed: Computational chemistry accelerates research by quickly identifying promising molecular candidates for pharmaceuticals, catalysts, and materials. Precision: It allows for more accurate predictions of chemical properties and reaction mechanisms at the atomic and molecular level. Environmental Benefits: By designing more efficient and greener chemical processes, computational chemistry contributes to environmental sustainability. Innovation: The field drives innovation in drug design, energy storage, materials science, and nanotechnology, enabling breakthroughs that would be difficult or time-consuming to achieve experimentally. Interdisciplinary Applications: It spans across fields such as biology, physics, engineering, and computer science, opening up a wide range of research and industry opportunities.
Yes, computational chemistry is increasingly in demand due to its vital role in various industries and research fields. Companies and research organizations use computational chemistry to:Accelerate drug discovery by simulating molecular interactions. Design new materials for electronics, energy storage, and other industries. Improve the efficiency of chemical processes in industries such as petrochemicals and pharmaceuticals. Work on sustainability and environmental issues, helping to develop green chemistry solutions. The ability to use machine learning and AI in conjunction with computational chemistry is further increasing demand for professionals with expertise in this area.
The “best” PhD in chemistry depends on your area of interest and career goals. Some of the most sought-after PhD specializations in chemistry include:Organic Chemistry: Focused on the synthesis and study of organic molecules, commonly linked to pharmaceuticals and materials science. Computational/Theoretical Chemistry: This is ideal for those interested in simulations, quantum chemistry, and molecular modeling. Inorganic Chemistry: Often focused on catalysis, nanomaterials, and coordination compounds. Biochemistry: Bridging biology and chemistry, this field is crucial in drug discovery, biotechnology, and molecular biology. Analytical Chemistry: Essential for careers in environmental science, quality control, and forensics. Specializations like computational chemistry or medicinal chemistry are particularly well-regarded for their strong applications in industry and research.
To get a job in computational chemistry, follow these steps:Educational Background: Start with a strong foundation in chemistry, physics, and mathematics. A Master’s or PhD in computational chemistry, theoretical chemistry, or a related field is essential. Gain Relevant Skills: Develop proficiency in computational chemistry tools like Gaussian, CP2K, Gromacs, or VASP. Programming skills (e.g., Python, C++, Fortran) are highly valuable. Internships and Research Projects: Seek out research opportunities, internships, or collaboration projects during your PhD or Master’s to gain hands-on experience. Build a Network: Attend conferences, workshops, and seminars to meet professionals in the field and stay updated on job opportunities. Job Search: Look for positions in the pharmaceutical industry, materials science, energy sector, or computational software development companies. You can also apply to academic postdoc positions or government research labs. Stay Updated: Keep your skills sharp by staying current with the latest developments in computational chemistry and related areas like machine learning or quantum computing.
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