The University of Applied Sciences and Arts of Southern Switzerland (SUPSI) invites applications for a PhD Position in Molecular Modelling of Materials for Energy and Sustainability, at the Institute of Mechanical Engineering and Materials Technology (MEMTI) within the Department of Innovative Technologies (DTI), located in Lugano. The degree of employment is 100%, with a contract starting on 01.11.2026, or on a mutually agreed date.
 

Duties and responsibilities

The PhD project is part of the laboratory’s research activities in the field of:

• Atomistic modelling of catalytic systems to produce sustainable energy carriers (e.g., hydrogen, ammonia, methanol, synthetic fuels).
• Study of molecular mechanisms at interfaces.
• Development and application of advanced molecular simulation methods.
• Integration of machine learning techniques in the modelling of materials and chemical reactions.

More specifically, the PhD candidate will:

• Perform atomistic simulations (DFT, molecular dynamics, enhanced sampling).
• Contribute to the development and application of machine learning approaches for molecular modelling.
• Analyse reaction mechanisms as well as structural and dynamical properties of materials.
• Participate in conferences and workshops.
• Contribute to the writing of scientific publications.

The PhD program will be supervised and embedded in national and/or international collaborations.
 

Requirements

Mandatory requirements

• Master’s degree (completed or close to completion) in Chemistry, Physics, Materials Science, Engineering, or related fields.
• Strong interest in molecular modelling and computational chemistry.
• Programming skills (Python, C/C++, or similar).
• Good command of the English language.

Preferred qualifications

• Experience (e.g., during MSc thesis) with molecular simulation software (e.g., CP2K, Quantum ESPRESSO, Gaussian, LAMMPS, or similar).
• Basic knowledge of computational methods for chemistry and physics.
• Interest in machine learning applied to atomistic systems.
• Ability to work in a team and in a transdisciplinary research environment.

What SUPSI Offers

• A full-time employment contract, initially for three years.
• Salary in line with Swiss standards for PhD positions.
• International research environment with high-level academic and industrial collaborations.
• Participation in high-level conferences and workshops.
• Opportunities for professional and scientific development.

Application Process

Applications will only be considered if submitted electronically by 30 April 2026, through the dedicated application form. The following documents, written in English, must be included:

• Curriculum vitae, including any publications and a link to the master’s thesis.
• Letter of recommendation from at least one previous supervisor.
• Motivation letter (1–2 pages).
• Academic transcripts and certificates.
• List of two referees.

For further information, please contact Dr. Daniela Polino. Incomplete applications, those submitted to incorrect addresses, or those received after the deadline will not be considered. In addition to the required application documents, further documentation (such as a criminal record certificate or a copy of an identity document) may be requested at a later stage.