Stan Gisbergen

density functional theory computational chemistry molecular modeling reaxff periodic dft spectroscopy cosmors fluid thermodynamics reactive molecular dynamics graphical user interface quantum chemistry relativistic dft materials science nanoscience materials modeling heavy elements organic electronics nanotechnology catalysis batteries polymers computational materials science oleds expert technical support chemical engineering process intensification process technology software development molecular dft band structure reactivity prediction molecular dynamics kinetic monte carlo oled modeling chemical properties machine learning potentials interatomic potentials dftb mopac thermodynamics solvent screening conformational analysis reaction pathways catalytic turnover solutions chemistry electron transfer parametrization pyzacros cosmo-rs simulation tools electron structure periodic systems quantum espresso force fields 3d kinetic monte carlo automated reactions modeling workflows dftb interface physical vapor deposition user-friendly interface research support academic collaborations scientific computing material properties data-driven research research topics energy storage analytics high-performance computing advanced modeling scripting tools tutorials gui tools scientific software hardware information technology & services oil & energy