Hirshfeld-I charges: from molecules to solids: implementation, pitfalls and applications
ISBN/ISSN:
Poster
Conference / event / venue
Quantum Chemistry in Belgium
Namur, Belgium
Thursday, 23 January, 2014
S. Cottenier
Density functional theory study of La2Ce2O7: Disordered fluorite versus pyrochlore structure (vol 84, 054110, 2011)
DFT and experiment: a match made in heaven or in hell?
ISBN/ISSN:
Invited talk
Conference / event / venue
Abidev2015
Liège, Belgium
Tuesday, 28 April, 2015 to Thursday, 30 April, 2015
Copper diffusion in germanium from first principles : a first step towards high-throughput diffusivity studies in silicon and germanium
Modelling atomistic characteristics of precipitates in reduced activation ferritic/martensitic steels
The Jahn-Teller effect in MOF’s: breaking symmetry for increased stability
Process-property-microstructure assessment of novel High-Entropy Alloys
Phase transformations in binary Fe-N alloys as alternative to Fe-C
Atomic nanowires on semiconductor surfaces: Ir on Ge(001)
Chaos vs. Order: The role of thermal contributions to the stability of LaxCe1-xO2-x/2
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