Benchmarking free energy methods for breathing in Metal-Organic Frameworks R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue MOF2016Long Beach, CA, USASunday, 11 September, 2016 to Thursday, 15 September, 2016 Read more about Benchmarking free energy methods for breathing in Metal-Organic Frameworks
Advanced molecular dynamics simulations to construct free energy profiles of complex transformations in nanoporous materials R. Demuynck, L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, V. Van Speybroeck ISBN/ISSN:TalkConference / event / venue From molecular trajectories to reaction coordinates, Lorentz CenterLeiden, the NetherlandsMonday, 29 August, 2016 to Friday, 2 September, 2016 Read more about Advanced molecular dynamics simulations to construct free energy profiles of complex transformations in nanoporous materials
Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework CompoundsLong Beach, CA, USAMonday, 12 September, 2016 Read more about Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework CompoundsLong Beach, CA, USAMonday, 12 September, 2016 Read more about A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Theory and Applications of Computational Chemistry 2016Seattle, WA, USAWednesday, 31 August, 2016 Read more about A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity
Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck ISBN/ISSN:TalkConference / event / venue DAMPMontpellier, FranceMonday, 18 July, 2016 Read more about Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration
Screening potentially interesting covalent organic frameworks by accurate force field simulations S. Borgmans Master of Science in Engineering Physics2017Supervisors Prof. Dr. ir. Veronique Van Speybroeck Read more about Screening potentially interesting covalent organic frameworks by accurate force field simulations
Introducing nuclear quantum effects in metal-organic frameworks via a colored-noise thermostat A. Lamaire Master of Science in Engineering Physics2017Supervisors Prof. Dr. ir. Veronique Van Speybroeck Read more about Introducing nuclear quantum effects in metal-organic frameworks via a colored-noise thermostat
Application of flexible metal-organic frameworks as nanosized shock absorbers R. Claeys Master of Science in Engineering Physics2017Supervisors Prof. Dr. ir. Veronique Van Speybroeck Read more about Application of flexible metal-organic frameworks as nanosized shock absorbers
A Theoretical Toolbox for a Better Catalytic Understanding Read more about A Theoretical Toolbox for a Better Catalytic Understanding