169 citations · 495 across the 15 of their papers we have counts for
15 papers
Defects in metal-organic frameworks: a compromise between adsorption and stability?
Aaron W. Thornton, Ravichandar Babarao, Aman Jain +2
Defect engineering has arisen as a promising approach to tune and optimise the adsorptive performance of metal-organic frameworks. However, the balance between enhanced adsorption…
Heterometallic Metal-Organic Frameworks of MOF-5 and UiO-66 Families: Insight from Computational Chemistry
Fabien Trousselet, Aurélien Archereau, Anne Boutin +1
We study the energetic stability and structural features of bimetallic metal-organic frameworks. Such heterometallic MOFs, which can result from partial substitutions between two t…
Negative Hydration Expansion in ZrW2O8: Microscopic Mechanism, Spaghetti Dynamics, and Negative Thermal Expansion
Mia Baise, Phillip M. Maffettone, Fabien Trousselet +3
We use a combination of X-ray diffraction, total scattering and quantum mechanical calculations to determine the mechanism responsible for hydration-driven contraction in ZrWO$…
Novel Porous Polymorphs of Zinc Cyanide with Rich Thermal and Mechanical Behavior
Fabien Trousselet, Anne Boutin, François-Xavier Coudert
We investigate the feasibility of four-connected nets as hypothetical zinc cyanide polymorphs, as well as their thermal and mechanical properties, through quantum chemical calculat…
Hole propagation in the Kitaev-Heisenberg model: From quasiparticles in quantum Neel states to non-Fermi liquid in the Kitaev phase
Fabien Trousselet, Peter Horsch, Andrzej M. Oles +1
We explore with exact diagonalization the propagation of a single hole in four magnetic phases of the t-J-like Kitaev-Heisenberg model on a honeycomb lattice: the Neel antiferromag…
Competing supersolids of Bose-Bose mixtures in a triangular lattice
F. Trousselet, P. Rueda, A. Ralko
We study the ground state properties of a frustrated two-species mixture of hard-core bosons on a triangular lattice, as a function of tunable amplitudes for tunnelling and interac…