University
Maynooth UniversityCountry: IrelandDeadline: 2026-05-01
Overview
Are you passionate about leveraging computational science to unlock new frontiers in molecular electronics and energy conversion? If your academic ambitions align with pioneering research in charge transport and thermoelectric properties at the nanoscale, this fully funded PhD opportunity at Maynooth University could be the next step in your scientific journey.
About the University and Research Institute
Maynooth University is one of Ireland’s fastest‑growing and most dynamic academic institutions. Located in the vibrant town of Maynooth, just outside Dublin, the university is renowned for research excellence and an inclusive, supportive academic environment. The Department of Chemistry at Maynooth is renowned for its cutting‑edge research in physical, theoretical, and computational chemistry, fostering interdisciplinary collaboration across physics, materials science, and computational disciplines.
Ireland itself offers an attractive setting for international students, with a rich academic heritage, a welcoming culture, and a thriving technology sector. The country is known for its high quality of life, safe communities, and a strong emphasis on innovation and research. Studying in Ireland provides students with access to leading research facilities, a multicultural environment, and opportunities to connect with global industries.
Research Topic and Significance
The central focus of this PhD project is the development of a multi‑scale computational framework to predict charge transport and thermoelectric properties in self‑assembled monolayer (SAM) molecular junctions. This research is at the intersection of computational chemistry, condensed matter physics, and materials science, addressing key scientific questions about how molecular‑scale devices can be engineered for efficient energy conversion.
Understanding the Seebeck effect and thermoelectric phenomena in molecular junctions could pave the way for revolutionary advances in nanoscale energy harvesting and waste heat recovery. The project’s outcomes could have broad implications for developing future molecular electronics, enhancing the efficiency of energy conversion devices, and contributing to the global transition toward sustainable technologies. With the integration of Density Functional Theory (DFT), Non‑Equilibrium Green’s Function (NEGF) methods, and Molecular Dynamics (MD) simulations, this research will advance both the theoretical foundation and practical applications of molecular thermoelectrics.
Project Details
Under the supervision of Dr. Pierre‑André Cazade in the Department of Chemistry, the selected PhD candidate will embark on a rigorous and innovative research program.
Design and implement computational models for SAM‑based molecular junctions.
Apply advanced simulation techniques, including DFT, NEGF, and MD, to explore charge transport and thermoelectric behaviour.
Investigate the potential for gate‑modulated molecular transistors and their role in nanoscale energy recovery.
Collaborate within a multidisciplinary research environment that spans chemistry, physics, and computational science.
This scholarship provides full funding for four years (September 2026 – August 2030), including an annual stipend of €25,000 and coverage of tuition fees.
Candidate Profile
This opportunity is ideally suited for highly motivated individuals with a strong academic background and a keen interest in computational and theoretical research. Suitable candidates will possess:
A first‑class or upper second‑class (2.1) honours degree in Chemistry, Physics, Computational Science, or a closely related discipline; or a relevant Master’s degree.
Demonstrated proficiency in at least one of the following areas: computational chemistry, quantum mechanics, condensed matter physics, or materials science.
Skills in programming or scripting languages such as Python, Bash, Fortran, or C/C++.
Excellent written and oral communication skills in English.
Desirable qualifications include experience with electronic structure methods (DFT), molecular dynamics simulations, high‑performance computing environments, and familiarity with relevant computational codes (e.g., SIESTA, GROMACS, ORCA, Gaussian, VASP, CP2K). Prior research experience in computational modelling will be considered an asset.
Application Process
Maynooth University stands as a beacon of research excellence in Ireland, with a commitment to fostering innovative scientific inquiry and supporting the next generation of scholars. The Department of Chemistry offers a collegial atmosphere, access to state‑of‑the‑art computational resources, and opportunities for interdisciplinary collaboration.
To Apply, Candidates Should Prepare The Following Documents
A personal statement outlining motivation and suitability for the project.
Curriculum Vitae, including any publications, presentations, or relevant experience.
Final academic transcripts.
Names and contact details of two referees.
All eligible candidates will be considered for open positions. Shortlisted applicants may be invited for interview. Late applications will not be considered.
Application Deadline: 2026‑05‑01, 5 pm.
Please refer to the official advertisement for application details: https://www.linkedin.com/posts/pacazade-0922255b_i-am-pleased-to-announce-that-a-phd-scholarship-share-7440714453056155648-zKAq
Questions & Answers
Question: What is the main focus of this PhD project?Answer: The project centers on developing computational methods to predict charge transport and thermoelectric properties in molecular junctions, with an emphasis on energy conversion at the nanoscale.
Question: What are the key eligibility requirements for applicants?Answer: Applicants should have a strong academic background in Chemistry, Physics, Computational Science, or a related field, with proficiency in programming and experience in computational or theoretical research.
Question: What funding is provided for this PhD position?Answer: The scholarship is fully funded for four years, offering an annual stipend of €25,000 and full coverage of tuition fees.
Question: Which computational tools and methods are relevant for this research?Answer: The research will utilize Density Functional Theory (DFT), Non‑Equilibrium Green’s Function (NEGF) methods, Molecular Dynamics (MD) simulations, and codes such as SIESTA, GROMACS, ORCA, Gaussian, VASP, and CP2K.
Question: Why is research on molecular thermoelectrics significant?Answer: Molecular thermoelectrics could enable highly efficient waste heat recovery and energy conversion at the nanoscale, with potential applications in next‑generation electronics and sustainable technologies.
Question: What makes Maynooth University a strong choice for international PhD students?Answer: Maynooth University is recognized for its research excellence, supportive academic environment, and access to advanced facilities, making it an attractive destination for students seeking interdisciplinary and impactful research experiences.
Question: Is prior research experience required?Answer: While not strictly required, prior experience in computational modelling, electronic structure methods, or molecular dynamics is highly desirable and will strengthen an application.
Question: How can I find out more about the project or contact the supervisor?Answer: Further details are available in the official advertisement on LinkedIn: https://www.linkedin.com/posts/pacazade-0922255b_i-am-pleased-to-announce-that-a-phd-scholarship-share-7440714453056155648-zKAq
#J-18808-Ljbffr