PhD / Postdoc position | AI-Driven Molecular Modeling for Atmospheric Organic Reactions and Multiphase/Interfacial Chemistry

PhD / Postdoc position | AI-Driven Molecular Modeling for Atmospheric Organic Reactions and Multiphase/Interfacial Chemistry

Young Researchers Mainz

Chemistry Earth Sciences and Climate Research

Job Offer from August 28, 2026

Open PhD and Postdoc positions are available at the Max Planck Institute for Chemistry (MPIC), co-supervised by Prof. Yafang Cheng (Director at MPIC) and Dr. Huan Yang (Research Team Leader at MPIC). The project aims at developing AI-powered molecular modeling tools to uncover how molecules form atmospheric aerosols — tiny particles with huge impacts on climate, air quality, and health.

We seek a PhD or Postdoc to work on either of the two topics

• Autonomous reaction discovery: combining quantum chemistry, machine learning, and automation to chart oxidation pathways of atmospheric organic reactions.
• AI-augmented molecular simulations: developing and applying machine-learning force fields and state-of-the-art enhanced sampling to reveal interfacial and multiphase processes responsible for aerosol nucleation, growth, and interaction at the nanoscale.

Applicants without prior background in atmospheric or aerosol science are also encouraged to apply. We particularly welcome strong candidates from physics, engineering, computational science, or other areas of chemistry, with high motivation and strong theoretical/analytical/coding ability.

Your opportunity

We see aerosol chemistry as a unique and rapidly emerging frontier for computational and machine learning approaches. Historically, modeling efforts in this field were limited due to accuracy and system size, leaving many key questions unresolved. Now, new AI-driven molecular modeling approaches have brought in enormous potential to make fundamental, high-impact discoveries. This is an exceptional opportunity for young researchers who want to shape a new direction at the intersection of computational science, AI, and chemistry.

What we offer

• Competitive compensation and benefits according to the applicable collective agreement (TVöD/MPG) or stipend.
• PhD program: initial 3-year contract, extendable depending on progress.
• Postdoc: initial 1-year contract, extendable up to 2 to 3 years upon mutual agreement.
• An international, collaborative research environment at the Max Planck Institute for Chemistry.
• Access to strong scientific networks across atmospheric chemistry, climate science, and policy-relevant modeling.
• Support for professional development, publication, and conference participation.
• Publishing in top scientific journals and build a strong career profile.

How to apply

Please email the following materials to Dr. Huan Yang at huan.yang@mpic.de :

• CV
• Bachelor’s transcript + class/department ranking (required for PhD applicants only)
• Short statement of interest (~1 page: motivation, background, and strength)
• Contact information for at least two references (name, affiliation, email)

Use the subject line “Application – PhD/Postdoc – [Your Name]” and, if possible, combine materials into a single PDF.

The Max Planck Society has set itself the goal of employing more severely disabled people. Applications from severely disabled people are expressly welcome. The Max Planck Society seeks to increase the proportion of women in areas in which they are underrepresented. Women are therefore expressly encouraged to apply.

Optional materials

• You may include additional materials that demonstrate your skills and capabilities, such as code repositories or project demonstrations.
• Reference letters can also be submitted directly at the time of application, though this is not required.

Evaluation procedure

• Decisions will be made on a rolling basis until all positions are filled, starting Sept. 2026.
• We greatly value all applications and will make every effort to respond to serious candidates, though responses may not be possible in every case due to the high volume received

Supervisors

Prof. Yafang Cheng is a Director at the Max Planck Institute for Chemistry and head of the Aerosol Chemistry Department. She is internationally recognized for pioneering research on atmospheric aerosols and their impacts on air quality, human health, and climate. Her department combines field campaigns, instrument development, multiscale modeling, and machine learning to study the life cycle of particles, from their molecular origins to global-scale consequences. Supported by world-class infrastructure, including the HALO research aircraft, high-end laboratories, and powerful computing resources, the department provides an exceptionally stimulating environment for innovative and interdisciplinary research. Prof. Yafang Cheng is a globally recognized leader in atmospheric and environmental sciences, with over 180 peer-reviewed publications (including multiple articles in Science, Nature Geoscience, PNAS). She is a Member of the Academia Europaea, Fellow of the American Geophysical Union (AGU), and Fellow of the American Association for the Advancement of Science (AAAS). As a supervisor, she is known for her inspiring mentorship, international perspective, and proven record of guiding students and postdocs toward impactful careers. Many of the group members have stepped into faculty positions at top universities.

Dr. Huan Yang leads the Nanoscale Theory and Modeling team at the Max Planck Institute for Chemistry, focusing on molecular-level mechanisms of nanoparticle processes. His group develops computational frameworks that integrate quantum chemistry, molecular dynamics, mesoscopic transport theory, and AI-driven modeling to uncover how gaseous precursors evolve into aerosol particles. Dr. Yang received his PhD from the University of Minnesota under the supervision of Prof. Chris Hogan, pursued postdoctoral research at the University of Helsinki with Prof. Hanan Vehkamäki and Acad. Prof. Markku Kulmala, and was an affiliated researcher at the Italian Institute of Technology with Acad. Prof. Michele Parrinello. He was also selected as a Young Scientist for the Lindau Nobel Laureate Meeting 2025. His research, published in Nature Communications, Atmospheric Chemistry and Physics, The Journal of Chemical Physics, and Physical Review E, bridges fundamental theoretical advances with pressing environmental challenges.

Max Planck Institute for Chemistry

The Max Planck Society has a world-leading reputation as a science and technology research organization, with 39 Nobel Prizes awarded to its scientists, and is widely recognized as one of the foremost institutions for basic research. In 2020, the Nature Index ranked the Max Planck Institutes 3rd worldwide for publications in Nature journals. The Max Planck Institute for Chemistry, founded in 1911 as the Kaiser Wilhelm Institute for Chemistry in Berlin and relocated to Mainz in 1949, is one of the two oldest institutes of the Society, alongside the Max Planck Institute for Physics. Its scientists, including Nobel Laureates Richard Willstätter, Otto Hahn, and Paul Crutzen, have made landmark contributions that shaped modern chemistry and atmospheric science.