63 citations · 90 across the 3 of their papers we have counts for
3 papers
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…
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…
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…