S. Cottenier

Hard of soft? Validation of HSAB theory for inorganic ligand adsorption on colloidal nanocrystals

M. Sluydts, Z. Hens, V. Van Speybroeck, S. Cottenier

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Poster

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Euro-TMCS I

Granada, Spain

Wednesday, 28 January, 2015 to Friday, 30 January, 2015

Bringing DFT codes back to the testbench: what did we learn?

S. Cottenier

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Invited talk

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Future Technologies in Automated Simulations - CECAM

Lausanne, Switzerland

Monday, 8 June, 2015 to Wednesday, 10 June, 2015

Hirshfeld-I charges: from molecules to solids: implementation, pitfalls and applications

D.E.P. Vanpoucke, S. Cottenier, T. Verstraelen, V. Van Speybroeck, S. Van Damme, P. Bultinck, I. Van Driessche

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Poster

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Quantum Chemistry in Belgium

Namur, Belgium

Thursday, 23 January, 2014

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?

K. Lejaeghere, L. Vanduyfhuys, V. Van Speybroeck, S. Cottenier

ISBN/ISSN:

Invited talk

Conference / event / venue

Abidev2015

Liège, Belgium

Tuesday, 28 April, 2015 to Thursday, 30 April, 2015

Hard of soft? Validation of HSAB theory for inorganic ligand adsorption on colloidal nanocrystals

Conference / event / venue

Bringing DFT codes back to the testbench: what did we learn?

Conference / event / venue

Hirshfeld-I charges: from molecules to solids: implementation, pitfalls and applications

Conference / event / venue

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?

Conference / event / venue

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

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S. Cottenier

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