The group of Daniel Reta, located at the Faculty of Chemistry of the UPV/EHU in San Sebastian, Basque Country, Spain, is looking to appoint a motivated and talented PhD student. This position will focus on the computational description of charge-to-spin conversion in organic molecules, specifically within the framework of the ERC Starting Grant project “RadicalProtON” (ERC-2023-StG, 101116089). The project aims to establish new ways of introducing radical properties in organic molecules and exploit them to develop novel chemical reactivities in organic and medicinal chemistry.

Position Details:

  • Title: Computational Description of Organic Radicals and their Biological Function.

  • Duration: 4 years.

  • Start Date: Flexible - April preferred.

  • Location: Faculty of Chemistry, UPV/EHU, San Sebastian, Basque Country, Spain.

Research Focus:

Organic molecular magnetism is a rapidly evolving field that offers exciting applications in diverse areas, ranging from qubits to chemical synthesis. However, the currently available molecular architectures use only a fraction of the available chemical space, inadvertently limiting the full potential this field has to offer. Current efforts in our group aim at remedying this – we employ a concerted experimental and computational approach to establish and exploit general strategies that introduce magnetic properties in broader families of organic molecules.

Building on ongoing studies at the group, you will contribute to the group’s goal by using a range of computational chemistry methods. In particular, you will

  • Study the electronic structure of organic molecules with diradical character. For this you will employ density functional theory and multireference-based methods.

  • Investigate the role of the diradical character in the molecular biological function. For this you will adopt molecular dynamics methods, both classical and ab-initio formalisms.

You will be joining a young, highly motivated, and dynamic group, where you will work in close contact with group members who focus on the synthesis and characterisation of the molecules you will study. As such, you will be in an environment that will allow you to validate your work, engage in a continuous and constructive exchange of feedback with your experimental colleagues, and maximise the impact of your research. Overall, you will be contributing towards advancing a highly ambitious and multidisciplinary project, with the potential to reveal new, radical-based reaction mechanisms and establish fundamentally novel design strategies in the field of chromophores and covalent inhibitors.                      

About the Team:

Our research group is based at the Faculty of Chemistry of the University of the Basque Country, located in the beautiful city of Donostia. We work in the field of molecular magnetism and our interest ranges from purely organic systems to metal-containing compounds, spanning almost every magnetic element of the periodic table. Among others, and related to this project, current efforts in our group focus on establishing a general approach to obtain diradicals in π-conjugated donor-acceptor molecules, by exploiting the interplay between charge transfer and open-shell states. For this, we direct a concerted experimental and computational effort to synthesise targeted molecules, characterise their magnetic and optical properties, and model their electronic structure. For the former, we count with a newly refurbished laboratory, hosting a recently installed EMX-Plus X-band electron paramagnetic resonance spectrometer – for the latter, we count with Hyperion, a new, free to access, state-of-the-art supercomputer at the Donostia International Physics Centre, ensuring access to the required computational infrastructure.

Additionally, we are part of the larger Theoretical Chemistry group at the EHU/UPV, a critical mass of computational and experimental chemists and physicists, with extensive expertise that ranges from formal development of electronic structure methods to applied bioinorganic chemistry. This rich and friendly environment offers a pool of expertise difficult to match and the perfect place to grow as a scientist.                                               

Qualifications:

We seek a highly motivated candidate with the following qualifications:

  • Required

    • Master’s degree in Chemistry, Physics, or a closely related field.

    • Good oral and written communication skills in English.

  • Preferred

    • Experience with wavefunction-based methods.

    • Experience with molecular dynamics calculations.

Benefits:

  • Opportunity to work in a state-of-the-art laboratory with access to advanced research facilities and international collaborators.

  • The possibility to undertake research secondments in world-leading institutions to broaden your skillset.

  • A highly stimulating research environment and unique career development opportunities.                                             

How to apply:

Applications should be emailed to Dr. Daniel Reta with the subject “RadicalProtON – Computational PhD Application”, to daniel.reta@ehu.eus containing:

  1. Curriculum vitae.

  2. A short description of previous research (0.5 pages).

  3. Contact information for two academic references (optional).