The following positions are available in the Materials and Catalysis Modeling group based in the Bernal Institute and Department of Chemical Sciences at the University of Limerick.

We are always seeking talented coworkers at the Bachelors, Masters, and Doctoral level. The available PhD- and postdoctoral positions and a possible scientific profile are given below, however, anybody who is self-motivated and interested in computational (electro)catalysis and molecular modeling is encouraged to contact Matthias Vandichel at

1) PhD-position at interface of bioinformatics and molecular modelling available starting 1st of September 2022 or soon thereafter


Cytochromes are an important class of enzymes that catalyse redox reactions in biological systems. Despite the obvious interest in the catalytic activities of cytochromes, the sequence-structure-activity-function paradigm in relation to the different cytochromes has not been extensively explored.

Project Objectives

1. To study the molecular evolution.

2. Identification of the key amino-acid residues of the catalytic site by comparing protein sequences that evolve under purifying selection versus those that evolve neutrally.

3. Molecular modelling studies of in silico modifications of the enzymes, and determining the effect of the substrate binding

Applicant Profile

Applicants should have, or expect to achieve (prior to the project start), an honours degree (or equivalent) in Biochemistry/ Bioinformatics/Chemical Engineering/Chemistry/Mathematics/ Computer Science or any other equivalent degree with strong interest in computational genomics, modelling and biology. A significant component of the project is computational, hence prior experience with programming languages such as Python or C is desirable. Prior publication(s) as co-author from Master thesis is desirable.

Position Details:

The successful candidate will be enrolled in the PhD Programme in the Department of Chemical Sciences and the Bernal Institute at the University of Limerick with a start date of the 1st of Sept 2022. The PhD-position is for four years and includes tuition fees, an annual stipend of €16,250, travel and a consumables budget. However, the PhD-scholar will be required to register for a Structured PhD, and must apply for an Irish Research Council PhD scholarship within the first two years of their initial registration.

Applicants for whom English is a second language will be required to meet English language requirements. The project will be supervised by Dr Virag Sharma, Dr. Matthias Vandichel and experiments may be carried out in collaboration with Prof. Tewfik Soulimane (Head of the Department of Chemical Sciences). Dr. Virag Sharma is a Lecturer in the Department of Chemical Sciences. His research focusses on comparative sequence analysis of prokaryotic and eukaryotic genomes. Dr Matthias Vandichel is a Science and Engineering Faculty member lecturing Chemical Engineering subjects and currently supervising and mentoring a multidisciplinary team of 5 PhD students and 3 postdocs working on materials and catalysis modelling (

Expression of interest (CV + cover letter): and

2) Positions can be opened on molecular modeling of adsorption and separation phenomena in porous materials.

Adsorption in innovative porous materials developed in Prof. Zaworotko’s lab will be studied using computational methods, which will include ab initio thermodynamics, molecular dynamics simulations, Grand canonical Monte Carlo simulations, force field development using machine learning methods, and other techniques.

3) There are several other opportunities via externally funded fellowships

Interested candidates can obtain their own fellowship by applying to external funding agencies. If you are interested in working with us and would like to apply for postdoctoral or PhD fellowships below, feel free to contact Matthias Vandichel (


Applicants may have a background in Chemical Engineering or Materials Engineering, Physics Engineering, Chemistry, Physics or equivalent degrees. A background in computational material science, computational chemistry or equivalent computational experience is desired as well as good communication and interpersonal skills. The research will certainly involve interdisciplinary collaborations and the aim is to gain computational understanding of phenomena taking place on the nanoscale and being able to explain experimental observations.

Experience with first-principles program packages, computational workflows and programming background (for example Python, Julia, Jupyter, etc.) will certainly be useful for PhD-positions and is desirable for Postdoc positions.

Interested candidates can send their resume and short introduction letter to

For the PhD-positions, I will review of the applications immediately and continue the recruitment until the positions are filled. There are currently no postdoctoral vacancies advertised (, however, applications for personal fellowships (see LEFT) can be supported.