Probing Nuclear Quantum Effects in Green Proton-Conducting Solvents

Deep eutectic solvents (DESs) and ionic liquids (ILs) are sustainable, highly tunable alternatives to conventional solvents with growing relevance in energy, catalysis, and electrochemistry. Many of their key properties—such as proton conductivity, viscosity, and acid–base behavior—are governed by extended hydrogen-bond networks. Because protons are extremely light, classical models may fail to capture their behavior, and nuclear quantum effects (NQEs) can play a decisive role in determining structure and dynamics.

This summer internship will investigate NQEs in selected proton-conducting ILs and DESs using state-of-the-art computational chemistry methods. The student will join the Theoretical Chemistry research group and contribute to an ongoing project aimed at developing a quantum-mechanical description of hydrogen bonding and proton transfer in these complex liquids.

During the internship, the student will learn to perform and analyze electronic-structure and molecular simulations, including density functional theory and Nuclear–Electronic Orbital Density Functional Theory (NEO-DFT). Depending on background and progress, the work may be extended to path-integral approaches that explicitly include NQEs. The student will compare classical and quantum descriptions of nuclei to assess the impact of NQEs on hydrogen-bond geometries, proton sharing, and dynamical behavior, and will be trained in trajectory analysis and visualization techniques.

This internship is suitable for students with a background in chemistry, physics, or materials science and interest in pursuing a career in theoretical or computational chemistry. By the end of the project, the student will have gained hands-on experience with advanced simulation techniques and a deeper understanding of quantum effects in condensed-phase systems.