QuickFF: a generally applicable methodology to quickly derive accurate force fields from ab initio input L. Vanduyfhuys, T. Verstraelen, S. Vandenbrande, M. Waroquier, V. Van Speybroeck -ISBN/ISSN: -PosterConference / event / venue Annual IAP MeetingGhent, BelgiumWednesday, 18 September, 2013 Read more about QuickFF: a generally applicable methodology to quickly derive accurate force fields from ab initio input
Thermodynamics of adsorption in flexible frameworks with the aid of Monte Carlo simulations R. Demuynck Master of Science in Engineering Physics2014Supervisors Dr. ir. An Ghysels, Prof. Dr. ir. Veronique Van Speybroeck Read more about Thermodynamics of adsorption in flexible frameworks with the aid of Monte Carlo simulations
Derivation and implementation of equations of motion for isothermal and isobaric Molecular Dynamics simulations S.M.J. Rogge Master of Science in Engineering Physics2014Supervisors Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. ir. Toon Verstraelen Read more about Derivation and implementation of equations of motion for isothermal and isobaric Molecular Dynamics simulations
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials L. Vanduyfhuys, T. Verstraelen, D.E.P. Vanpoucke, M. Waroquier, V. Van Speybroeck ISBN/ISSN:TalkConference / event / venue MACADEMIA Annual MeetingBrussels, BelgiumMonday, 10 June, 2013 to Tuesday, 11 June, 2013 Read more about A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials
Thermodynamisch model voor ademende flexibele roosters Read more about Thermodynamisch model voor ademende flexibele roosters
Afleiding en implementatie van bewegingsvergelijkingen voor isobare en isostress Moleculaire Dynamica simulaties Read more about Afleiding en implementatie van bewegingsvergelijkingen voor isobare en isostress Moleculaire Dynamica simulaties
Distilling Entropy from Phonons or Molecular Dynamics simulations: effect of the density of porous materials Read more about Distilling Entropy from Phonons or Molecular Dynamics simulations: effect of the density of porous materials
Computational CO2 capture from first principles Read more about Computational CO2 capture from first principles
Ab initio parameterization of van der Waals interactions Read more about Ab initio parameterization of van der Waals interactions
Ab initio force fields for flexible nanoporous materials Read more about Ab initio force fields for flexible nanoporous materials