PhD student in Biophysical Chemistry (Quantum Chemical and Molecular Dynamics Calculations of Organometallic Systems) Heyrovský Institute of the Czech Academy of Sciences in Czech Republic

PhD opportunity in computational chemistry at the University of the Basque Country (EHU) , within the Theoretical Chemistry group supervised by Dr Daniel Reta . The project focuses on organic radicals and single electron transfer in Lewis pairs , with the goal of creating new organic radicals. The research uses advanced electronic structure and simulation tools including DFT , multireference methods , QM/MM , and molecular dynamics , and includes access to the Hyperion supercomputer at DIPC . Th...

Two fully funded 3-year PhD positions are available at the University of Vienna in coupled-cluster theory development , with a focus on strong electron correlation and applications to challenging compounds. The positions are embedded in Prof. Leticia González’s group, offering a research environment with opportunities to interact with experts in semiclassical nonadiabatic dynamics , photocatalysis , and related areas. The work is guided by Pavel Pokhilko, and the post highlights mentoring and ca...

🔬 The Institute of Nanoscience and Materials of Aragón (INMA), Zaragoza, Spain, is advertising a fully funded PhD position in Computational Chemistry . The project sits at the interface of molecular photophysics , quantum chemistry , molecular dynamics , machine learning , and materials science . The research will focus on porous organic cages (POCs) for solar-energy conversion , aiming to understand and predict their photophysical properties using computational and data-driven methods. Eligibil...

Open PhD and Postdoc positions are available at the Max Planck Institute for Chemistry in Mainz, Germany, in the area of AI-driven molecular modeling for atmospheric organic reactions and multiphase/interfacial chemistry . The project is co-supervised by Prof. Yafang Cheng (Director, Aerosol Chemistry Department) and Dr. Huan Yang (Research Team Leader, Nanoscale Theory and Modeling). Research topics include autonomous reaction discovery using quantum chemistry, machine learning, and automation ...

Aditya Nandy, Assistant Professor of Chemical and Biomolecular Engineering at the University of California, Los Angeles (UCLA), is recruiting up to 2 PhD students for the Molecular Modeling Laboratory starting Fall 2027. The group works on molecular modeling and computational research spanning physics-based and data-driven methods, including quantum chemistry, molecular dynamics, continuum modeling, and generative AI. Research interests include AI for chemistry, computational chemistry, multi-sc...