Density functional global optimisation DFT software development and implementation (TURBOMOLE) Development of neural network potentials and active/delta learning methods Machine learning based enhanced sampling schemes for reactive modelling Development of …
Ab Initio molecular dynamics/biased dynamics simulations Zeolite hydrolysis mechanisms under realistic conditions Dynamical simulation of NMR spectra
We study hydrogels, coacervates, nanoparticles, and polymer brushes using large-timescale simulations. By combining Scheutjens-Fleer Self-Consistent Field Theory and hybrid SCF-Monte Carlo modeling, we explore their structure, dynamics, and material properties …
Our research employs quantum chemistry and Quantum Monte Carlo (QMC) simulations to investigate electronic structures and properties of molecular systems with high accuracy. QMC methods enable us to explore complex …
Thermo Scientific DXR Raman microscope interfaced to an Olympus microscope equipped with the set of excitation lasers 445, 532, 633 and 780 nm used for solid state micro-samples characterization. This …
