Bridging Time and Length Scales: From Atomistic Simulations to Constitutive Models for Thermal Elastohydrodynamic Lubrication

Development and Applications of the Frequency-Dependent Polarizable Force Field ACKS2ω

Development of Accurate and Reliable Methods for In Silico Modeling of Adsorption in Nanoporous Materials.

Doctoral project Ganna Shchygol

Groundbreaking models for spectroscopy and charge transport in molecular dynamics simulations

Incorporating long-range interactions and polarization in machine learning potentials with explicit electrons

Model-Informed Training Data Curation for Reactive All-Atom Potentials

New tools for high-dimensional, expensive, black-box global optimization functions, applied to ReaxFF parameterizations.

Optimizing Potential Energy Surface Models

3D-Bioprinting of Conductive and Piezo-Ionic Gelatin Hydrogels for Skeletal Muscle Tissue Engineering

Doctoral project Corneel Casert

Doctoral project Farnaz Heidar Zadeh

Doctoral project Gözdenur Toraman

Doctoral project Matthew Chan

Doctoral project Steven Vandenbrande

Doctoral project Sven Rogge

Doctoral project Taewon Kim

Advancing theoretical models and computational algorithms to link molecular simulations to experimental observables

Application-driven automated ReaxFF force field parameterization

A Reactive Molecular Model for Aluminosilicate Chemistry to Study Zeolite Formation

Automatic generation of Chemical Models

BOF-ZAP-professorship in molecular physics

Combining speed and accuracy in computational chemistry: Machine learning for short-range interactions augmented by physical models at long-range

Groundbreaking models for spectroscopy and charge transport in molecular dynamics simulations

Hydrated silicate ionic liquids for zeolite synthesis

Interacting Particle Networks: a new deep learning approach to molecular simulation of condensed phases.

Modeling long-range correlation energies in extended systems: Monopolar charge fluctuations

Molecular crystal structure prediction with computational multiscale methods

Reparameterization of ReaxFF force fields using sensitivity analysis and a novel global optimization approach (AutoCheMo)

Studying the Early Stage of Zeolite Synthesis using Molecular Simulations

3D-bioprinting of Ion Conducting Gelatin Hydrogels for Skeletal Muscle Tissue Engineering

Molecular Dynamics Modelling of Lubricants at Ultra-High Pressures with Force Fields derived Ab Initio

Towards Reverse-engineering Metallic Microstructures: Leveraging Machine Learning for Advanced Hydrogen Diffusion Simulations

BOF-ZAP-professorship in molecular physics

Force field development for host-guest interactions and framework dynamics of nanoporous materials