Simon D Hallaert

H2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods.

U. Ryde, K. Pierloot, Q. Phung, 2017, Physical chemistry chemical physics : PCCP.

Identification of α-Fe in High-Silica Zeolites on the Basis of ab Initio Electronic Structure Calculations.

B. Sels, K. Pierloot, R. Schoonheydt, 2017, Inorganic chemistry.

The active site of low-temperature methane hydroxylation in iron-containing zeolites

Edward I. Solomon, Bert F. Sels, Liviu Ungur, 2016, Nature.

Spectroscopic Identification of the α-Fe/α-O Active Site in Fe-CHA Zeolite for the Low-Temperature Activation of the Methane C-H Bond.

M. Dusselier, B. Sels, E. Solomon, 2018, Journal of the American Chemical Society.

Particle on a boron disk: ring currents and disk aromaticity in B20(2-).

Truong Ba Tai, Jos L. Teunissen, A. Ceulemans, 2013, Inorganic chemistry.

Spectroscopic Identification of the α-Fe/α-O Active Site in Fe-CHA Zeolite for the Low-Temperature Activation of the Methane C-H Bond.

M. Dusselier, B. Sels, E. Solomon, 2018, Journal of the American Chemical Society.