Postdoctoral Researchers in AI-driven Atomistic Modeling and AI-Accelerated Cheminformatics Aalto University in Finland

Computational nano-electrochemistry at the University of Amsterdam This PhD project sits in the Computational Chemistry Group at the Van 't Hoff Institute for Molecular Sciences (HIMS), part of the Faculty of Science at the University of Amsterdam. The research focuses on how electrochemical processes unfold at the nanoscale, with an emphasis on modeling complex solid-liquid interfaces under operating conditions. You will work on fundamental questions at the intersection of theory, simulation, a...

Argonne National Laboratory’s Materials Science Division is recruiting a Postdoctoral Appointee in Computational Chemistry at the Argonne campus in Lemont, Illinois, USA . The project focuses on computational materials chemistry , atomistic modeling , and the behavior of soft materials under operating conditions. The successful candidate will carry out nonequilibrium molecular dynamics (NEMD) simulations using conventional force fields and machine learning potentials , including foundation model...

The Sustainable Materials Engineering (SUME) research group at Vrije Universiteit Brussel (VUB) is offering an urgent PhD position focused on battery interface design using AI-driven modelling and multiscale simulations. The project sits at the intersection of advanced battery materials, computational chemistry, and machine learning. It aims to understand and engineer solid-solid and solid-liquid interfaces through an integrated modelling framework spanning atomistic methods such as DFT, AIMD, a...

Oak Ridge National Laboratory (ORNL) is recruiting a Postdoctoral Research Associate in modeling reaction chemistry in condensed-phase systems . The position is based in the Chemical Dynamics Group, Chemical Transformation Section, Chemical Sciences Division, Physical Sciences Directorate at ORNL in Oak Ridge, Tennessee, United States . The research focuses on computational chemistry , reaction chemistry , molecular dynamics , statistical mechanics , Markov-state models , density functional theo...

University of Bath, Department of Chemical Engineering, is advertising a PhD studentship on how molecular memory is written in molecularly imprinted polymers (MIPs) through atomistic simulation and reactive molecular dynamics . The project asks a fundamental question in polymer chemistry and computational materials design: how do template molecules, functional monomers, and cross-linkers organise before polymerisation, and how does the polymer network form around the template to create high-fide...