Assessing the flexibility and loss of crystallinity in metal-organic frameworks from a thermodynamic point of view
ISBN/ISSN:
Poster
Conference / event / venue
EUROMOF 2017
Delft, The Netherlands
Monday, 30 October, 2017
S. Vandenbrande
A thermodynamic characterization of mechanical, thermal and adsorption properties of flexible metal-organic frameworks
ISBN/ISSN:
Talk
Conference / event / venue
EUROMAT 2017
Thessaloniki, Greece
Sunday, 17 September, 2017 to Friday, 22 September, 2017
A thermodynamic approach to accurately determine the flexibility and loss of crystallinity in metal-organic frameworks
ISBN/ISSN:
Talk
Conference / event / venue
EUROMAT 2017
Thessaloníki, Greece
Thursday, 21 September, 2017
Thermodynamic approach to accurately determine pressure profiles for metal-organic frameworks to assess their flexibility and loss of crystallinity
ISBN/ISSN:
Talk
Conference / event / venue
Thermodynamics 2017
Edinburgh, UK
Wednesday, 6 September, 2017
Constructing complete non-covalent force fields based on ab initio monomer densities
ISBN/ISSN:
Talk
Conference / event / venue
Many-Body Interactions: From Quantum Mechanics to Force Fields
Telluride (CO), US
Tuesday, 12 July, 2016 to Saturday, 16 July, 2016
Uncertainty prediction in molecular simulations using ab initio derived force fields
Modeling Charge-Transfer Interactions With The ACKS2 Model
ISBN/ISSN:
Talk
Conference / event / venue
Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids
Nancy, France
Monday, 20 June, 2016 to Thursday, 23 June, 2016
Deriving force fields to describe gas adsorption in nanoporous materials with minimal effort
Master of Science in Engineering Physics
2017
Ab initio computed AIM densities as the basis for complete non-covalent force fields
ISBN/ISSN:
Poster
Conference / event / venue
Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids
Nancy, France
Monday, 20 June, 2016 to Thursday, 23 June, 2016
Investigating the heat capacity of metal-organic frameworks via path integral molecular dynamics simulations
ISBN/ISSN:
Poster
Conference / event / venue
CECAM/Psi-k school on Path Integral Quantum Mechanics: Theory, Simulation and Application
Lausanne, Switzerland
Monday, 13 June, 2016 to Friday, 17 June, 2016
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