Postdoc in Theoretical Chemistry and Chemical Bonding

Join us in pushing the boundaries of theoretical chemistry! We are looking for a motivated postdoctoral researcher to help develop cutting-edge DFT-based methods for analyzing chemical bonding in DNA/RNA environments. Collaborate with leading experts across disciplines to investigate optical effects and drive innovation in molecular science. Information about the project This project seeks to advance computational studies of optical effects in modified base pairs and photoswitches when integrated into RNA/DNA environments. A key challenge is that electronic structure analysis typically relies on Kohn-Sham Density Functional Theory (KS-DFT), which, while widely used for its balance between accuracy and computational cost, has significant limitations. Foremost among these limitations is the tenuous connection between the energies of KS-DFT eigenstates (the orbitals) and physical reality as revealed, for example, in optical excitations. Crucial leadups to this project is development of a formally exact and orbital-free DFT expression for the average energy of electrons, and beyond state-of-the-art DFT methodology exceptionally well suited to describe base-pair interactions. As a postdoctoral researcher in the Chalmers Molecular Spectral Design Initiative, you will help integrate these advances to develop a novel approach to chemical bonding analysis. This new method focuses on accurate calculations of the electron energy density and its connections to the total energy, molecular orbital theory, and key chemical concepts like electronegativity. The research will primarily utilize periodic (plane-wave-based) DFT. However, analysis and design efforts will also incorporate extensive experimental spectroscopic data and insights from RNA/DNA nucleobase analogs and DNA-bound molecular photoswitches. About the participating Research Groups This project involves close collaboration between four research groups at Chalmers University of Technology: • Martin Rahm’s group (theoretical chemistry, host of this postdoc position) • Per Hyldgaard’s group (formal density functional theory development, host of a second postdoc that you will collaborate with) • Marcus Wilhelmsson’s group (synthesis and characterization of photoactive molecular materials) • Joakim Andréasson’s group (molecular photoswitches) All four groups are part of Chalmers Area of Advance Nano, a cross-departmental research structure focused on nanoscale phenomena, combining chemistry, physics, biology, and nanotechnology. As a postdoctoral researcher, you will collaborate closely with other researchers within AoA Nano and have opportunities to engage in seminars, community events, and cross-disciplinary projects. Major responsibilities As a postdoctoral researcher in the Chalmers Molecular Spectral Design Initiative, you will: • Develop a new-generation of DFT-based methods for chemical bonding analysis. • Apply these methods to investigate optical effects in modified base-pair stacking and the DNA-binding properties of molecular photoswitches. Qualifications To qualify for this position you must have:   • a PhD in computational/theoretical chemistry, physics, or a related field. • experience with electronic structure calculations. • proficiency in programming, ideally python. • strong communication skills in English (written and spoken). • ability to work both independently and collaboratively. • A strong interest in chemical bonding analysis is essential. Experience with periodic-DFT software (e.g., Quantum ESPRESSO) is a plus, and while prior experience in chemical bonding analysis is advantageous it is not required. Please note that assessment tests may be conducted as part of the recruitment process.  Contract terms This postdoc position is a full-time temporary employment for two years. Your starting date is negotiable but the sooner the better. We offer a competitive salary and excellent working conditions.  We offer Chalmers offers a cultivating and inspiring working environment in the coastal city of Gothenburg.  Read more about working at Chalmers and our benefits for employees. Chalmers aims to actively improve our gender balance. We work broadly with equality projects, for example the GENIE Initiative on gender equality for excellence. Equality and diversity are substantial foundations in all activities at Chalmers. Application procedure The application should be marked with 20240503 and written in English. The application should be sent electronically and be attached as PDF-files, as below. Maximum size for each file is 40 MB. Please note that the system does not support Zip files. CV: (Please name the document as: CV, Surname, Ref. number) including: • CV, include complete list of publications • Two references that we can contact. Personal letter: (Please name the document as: Personal letter, Family name, Ref. number) 1-3 pages where you: • Introduce yourself. • Describe your professional interest and future goals. • Explain your motivations for applying to this position. Other documents: • Attested copies of completed education, grades and other certificates. Use the button at the foot of the page to reach the application form. Please note: The applicant is responsible for ensuring that the application is complete. Incomplete applications and applications sent by email will not be considered. Application deadline: October 15, 2024  For questions, please contact: Martin Rahm, Associate Professor Email: martin.rahm@chalmers.se