Semi-analytical thermodynamic model for multicomponent adsorption in nanoporous materials Read more about Semi-analytical thermodynamic model for multicomponent adsorption in nanoporous materials
Screening potentially interesting covalent organic frameworks by accurate force field simulations Read more about Screening potentially interesting covalent organic frameworks by accurate force field simulations
Predicting the isotherms of adsorption through a combination of molecular simulations and thermodynamic models Read more about Predicting the isotherms of adsorption through a combination of molecular simulations and thermodynamic models
Obtaining the thermal conductivity of metal-organic frameworks via force-field molecular dynamics simulations Read more about Obtaining the thermal conductivity of metal-organic frameworks via force-field molecular dynamics simulations
Multi-reference study of the metal-Pi organic linker bond in metal-organic frameworks Read more about Multi-reference study of the metal-Pi organic linker bond in metal-organic frameworks
Molecular engineering of active sites to increase propene selectivity and catalyst lifetime under MTH conditions Read more about Molecular engineering of active sites to increase propene selectivity and catalyst lifetime under MTH conditions
Modeling the adsorption of guest molecules in flexible metal-organic frameworks via hybrid MC/MD schemes Read more about Modeling the adsorption of guest molecules in flexible metal-organic frameworks via hybrid MC/MD schemes
Mechanistic study on the zeolite-catalyzed formation of aromatics with advanced molecular simulations Read more about Mechanistic study on the zeolite-catalyzed formation of aromatics with advanced molecular simulations
Introducing nuclear quantum effects in metal-organic frameworks via a colored-noise thermostat Read more about Introducing nuclear quantum effects in metal-organic frameworks via a colored-noise thermostat
From a dense to a sponge-like structure at high pressures: unravelling the counter-intuitive behaviour of zinc cyanide Read more about From a dense to a sponge-like structure at high pressures: unravelling the counter-intuitive behaviour of zinc cyanide