Theory and Modelling

Experts in molecular dynamics simulations at the following scales: ab initio (DFT-MD) and classical with force fields (FF-MD)

Simulations of aqueous interfaces with various solids (oxides, metals, polymers) for diverse applications (physics, chemistry, geology, …)

Experts in theory and simulations of vibrational optical spectroscopies (IR, Raman, SFG, SHG) at aqueous interfaces

Developers of theoretical methods, numerical codes

Experts in graph theory and graph algorithms Experts in AI methods such as machine learning and deep learning