234 citations · 419 across the 8 of their papers we have counts for
8 papers
opXRD: Open Experimental Powder X-ray Diffraction Database
Daniel Hollarek, Henrik Schopmans, Jona Östreicher +21
Powder X-ray diffraction (pXRD) experiments are a cornerstone for materials structure characterization. Despite their widespread application, analyzing pXRD diffractograms still pr…
Water Adsorption in Soft and Heterogeneous Nanopores
François-Xavier Coudert
Liquids under confinement differ in behavior from their bulk counterparts and can acquire properties that are specific to the confined phase and linked to the nature and structure…
van der Waals forces stabilize low-energy polymorphism in B2O3: Implications for the crystallization anomaly
Guillaume Ferlat, Maria Hellgren, François-Xavier Coudert +3
The cohesive energies and structural properties of recently predicted, and never synthesized, BO polymorphs are investigated from first principles using density functional…
The Behavior of Flexible MIL-53(Al) upon CH4 and CO2 Adsorption
Anne Boutin, François-Xavier Coudert, Marie-Anne Springuel-Huet +3
The use of the osmotic thermodynamic model, combined with a series of methane and carbon dioxide gas adsorption experiments at various temperatures, has allowed shedding some new l…
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…
Soft Porous Crystals: Extraordinary Responses to Stimulation
François-Xavier Coudert
Recent years have seen a large increase in the number of reported framework materials, including the nowadays-ubiquitous metal-organic frameworks (MOFs). Many of these materials sh…
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…
Free energy landscapes for the thermodynamic understanding of adsorption-induced deformations and structural transitions in porous materials
David Bousquet, François-Xavier Coudert, Anne Boutin
Soft porous crystals are flexible metal-organic frameworks that respond to physical stimuli such as temperature, pressure, and gas adsorption by large changes in their structure an…