Molecular simulation of nanoporous materials: Application to metal-organic frameworks, zeolites, and cyclodextrins

Diffusivity of α-, β-, γ-cyclodextrin and the inclusion complex of β-cyclodextrin: Ibuprofen in aqueous solutions; A molecular dynamics simulation study

In Silico Screening of Zeolites for High-Pressure Hydrogen Drying

Inclusion Complexation of Organic Micropollutants with β-Cyclodextrin

Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement: Relation between the Differential and Integral Pressures

The adsorption mechanisms of organic micropollutants on high-silica zeolites causing S-shaped adsorption isotherms: An experimental and Monte Carlo simulation study

Two-phase equilibrium conditions in nanopores

Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method

Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

In silico screening of metal-organic frameworks for adsorption-driven heat pumps and chillers