Unraveling methanol conversion in chabazite by computational spectroscopy and first principle chemical kinetics Read more about Unraveling methanol conversion in chabazite by computational spectroscopy and first principle chemical kinetics
Mechanistic study on the early stages of the MTO process using advanced molecular simulations Read more about Mechanistic study on the early stages of the MTO process using advanced molecular simulations
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
Zirconium sites for epoxide rearrangement: from zeolites to MOFs Read more about Zirconium sites for epoxide rearrangement: from zeolites to MOFs
Transport modeling for novel organic solvent nanofiltration membranes Read more about Transport modeling for novel organic solvent nanofiltration membranes
From data science to physical insight: systematically identifying the collective variables describing phase transformations in flexible materials Read more about From data science to physical insight: systematically identifying the collective variables describing phase transformations in flexible materials
Including nuclear quantum effects via path integral techniques to accurately model breathing in metal-organic frameworks Read more about Including nuclear quantum effects via path integral techniques to accurately model breathing in metal-organic frameworks
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
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
Diffusion of mixtures of protic molecules and hydrocarbons through small pore zeolites Read more about Diffusion of mixtures of protic molecules and hydrocarbons through small pore zeolites