K. Lejaeghere
From a dense to a sponge-like structure at high pressures: unravelling the counter-intuitive behaviour of zinc cyanide
Error bar assessment for ab initio prediction of vacancy formation energies
Band gap engineering by isovalent metal substitution in UiO-66
Accurate electronic-structure investigation of the role of dispersion in competitive water adsorption in a rigid metal-organic framework
Introduction to theoretical methods for calculating structure and properties of framework materials
ISBN/ISSN:
Invited talk
Conference / event / venue
DEFNET workshop 1 & 2 - Introduction to porous materials
Heverlee, Belgium
Tuesday, 1 December, 2015 to Wednesday, 2 December, 2015
Advanced molecular simulations to accurately characterize metal-organic frameworks
ISBN/ISSN:
Poster
Conference / event / venue
MolSim
Amsterdam, Netherlands
Monday, 4 January, 2016 to Friday, 15 January, 2016
'Quality control: Has your DFT code been Δ-approved?
ISBN/ISSN:
Poster
Conference / event / venue
Psi-k 2015
Donostia-San Sebastián, Spain
Monday, 7 September, 2015 to Thursday, 10 September, 2015
'Understanding intrinsic light absorption properties of UiO-66 frameworks: A combined theoretical and experimental study
ISBN/ISSN:
Poster
Conference / event / venue
IAP Annual Meeting
Hasselt, Belgium
Friday, 11 September, 2015
'Bringing DFT codes back to the test bench: what did we learn?
ISBN/ISSN:
Talk
Conference / event / venue
Psi-k 2015
Donostia-San Sebastián, Spain
Monday, 7 September, 2015 to Thursday, 10 September, 2015
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