338 citations · 1.5k across the 15 of their papers we have counts for
4 papers · 1 filter
Mechanism and kinetics of hydrated electron diffusion
Kafui A. Tay, François-Xavier Coudert, Anne Boutin
Molecular dynamics simulations are used to study the mechanism and kinetics of hydrated electron diffusion. The electron center of mass is found to exhibit Brownian-type behavior w…
Understanding Adsorption-Induced Structural Transitions in Metal-Organic Frameworks: From the Unit Cell to the Crystal
Carles Triguero, François-Xavier Coudert, Anne Boutin +2
Breathing transitions represent recently discovered adsorption-induced structural transformations between large-pore and narrow-pore conformations in bistable metal-organic framewo…
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…
Anisotropic Elastic Properties of Flexible Metal-Organic Frameworks: How Soft are Soft Porous Crystals?
Aurélie U. Ortiz, Anne Boutin, Alain H. Fuchs +1
We performed ab initio calculations of the elastic constants of five flexible metal-organic frameworks: MIL-53(Al), MIL-53(Ga), MIL-47 and the square and lozenge structures of DMOF…