PhD Position in Computational Chemistry, Molecular Photophysics and Machine Learning for Porous Organic Cages Institute of Nanoscience and Materials of Aragón in Spain

PhD opening in Zaragoza, Spain at the Instituto de Nanociencia y Materiales de Aragón (INMA), CSIC/Universidad de Zaragoza . The project focuses on porous organic cages as programmable molecular environments for solar-energy conversion . Research topics include quantum chemistry , molecular dynamics , and machine learning to predict photophysical properties, with emphasis on photoinduced electron transfer and singlet fission for next-generation solar materials. Eligibility highlights: an M.Sc. i...

PhD opportunity in Computational Chemistry at Instituto de Nanociencia y Materiales de Aragón (INMA), CSIC – Universidad de Zaragoza , in Zaragoza, Spain . The project focuses on porous organic cages and asks whether molecular cages can be turned into programmable tools for controlling light-driven chemistry . The research combines quantum chemistry , molecular dynamics , and machine learning to study how cage architecture and guest encapsulation affect excited states , electron transfer , and s...

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 ...

BCAM - Basque Center for Applied Mathematics is offering a fully funded PhD position within the MSCA Doctoral Network e-ChemIn (DC5) in Bilbao, Spain. The project focuses on the in-silico reconstruction of solid-liquid and solid-solid electrochemical interfaces at the nanoscale , with applications in energy storage and conversion devices such as Na-ion batteries and catalytic systems for water oxidation. The doctoral research will develop inverse modelling and optimization methods that combine e...

ICMAB-CSIC is advertising a postdoctoral position in Modelling of Organic Materials within the DOMMINO Project . The opportunity is hosted by the Institut de Ciència de Materials de Barcelona (ICMAB-CSIC) , located at the UAB campus in Bellaterra (Barcelona), Spain. The post is focused on research in materials science , with strong relevance to chemistry , physics , and computational modelling of organic materials. Application deadline: 20 September 2026. No funding details, eligibility requirem...