Developing enhanced sampling/free energy methods for computational kinetics UCL Chemical Engineering in United Kingdom

PhD opportunity at the University of Liverpool in Digital and Experimental Mechanochemistry for Next-Generation Elastomers . This project sits at the interface of polymer chemistry , polymer science , mechanochemistry , computational chemistry , and materials science . The research aims to build mechanistic understanding and predictive tools for designing high-performance elastomers for demanding industrial and technological applications. You will study how engineering elastomers degrade under e...

PhD opportunity at the University of Southampton in predictive models for battery interfaces , combining quantum simulations , atomistic modelling , computational chemistry , machine learning , and electrochemistry . The project focuses on the solid electrolyte interphase (SEI) , a critical region in batteries that strongly affects performance and lifetime. You will work on large-scale quantum simulations using ONETEP together with reactive AI-driven force fields to build high-fidelity models of...

PhD project at the University of Southampton in electronic structure theory for quantum dynamics on classical and quantum computers. This fully funded doctoral project sits in the Faculty of Engineering and Physical Sciences and is based in the School of Chemistry & Chemical Engineering . The research explores how molecules behave after photoexcitation by developing new methods for excited-state dynamics, with a strong focus on theoretical chemistry , scientific programming , quantum computing ,...

Wojciech K. at Queen Mary University of London says he will soon open a postdoc position in ion channel structure prediction and computational electrophysiology in his lab. This is a research opportunity at the intersection of chemistry , biology , physics , and computer science , with a focus on computational pharmaceutical chemistry and biophysical modeling of ion channels. No formal advert, deadline, or funding details are included yet. The post invites interested candidates to watch for the ...

PhD opportunity at the University of Southampton in efficient multicomponent pharmaceutical crystal form screening with crystal structure prediction . This fully funded doctoral project sits in the Faculty of Engineering and Physical Sciences and focuses on developing new computational methods to accelerate the screening of pharmaceutical crystal forms. The research combines computational chemistry , machine learning , crystal engineering , solid-state chemistry , scientific software development...