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

Adsorption of n-alkanes in ZIF-8: Influence of crystal size and framework dynamics

Thermal conductivity of aqueous solutions of reline, ethaline, and glyceline deep eutectic solvents; a molecular dynamics simulation study

Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor-Liquid Equilibrium of CO₂and H₂O

Interfacial Properties of Hydrophobic Deep Eutectic Solvents with Water

Vapor pressures and vapor phase compositions of choline chloride urea and choline chloride ethylene glycol deep eutectic solvents from molecular simulation

New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves

Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide

Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl₂

Electroreduction of CO₂/CO to C₂Products: Process Modeling, Downstream Separation, System Integration, and Economic Analysis

Effect of Water Content on Thermodynamic Properties of Compressed Hydrogen

Liquid-Liquid Extraction of Formic Acid with 2-Methyltetrahydrofuran: Experiments, Process Modeling, and Economics

How sensitive are physical properties of choline chloride-urea mixtures to composition changes: Molecular dynamics simulations and Kirkwood-Buff theory

A multiscale modelling approach to elucidate the mechanism of the oxygen evolution reaction at the hematite-water interface

In Silico Screening of Zeolites for High-Pressure Hydrogen Drying

Thermodynamic, transport, and structural properties of hydrophobic deep eutectic solvents composed of tetraalkylammonium chloride and decanoic acid

Recovery of rare earths from glass polishing waste for the production of aluminium-rare earth alloys

Influence of Nanoscale Intimacy and Zeolite Micropore Size on the Performance of Bifunctional Catalysts for n-Heptane Hydroisomerization

Multiple linear regression and thermodynamic fluctuations are equivalent for computing thermodynamic derivatives from molecular simulation

Inclusion Complexation of Organic Micropollutants with β-Cyclodextrin