The impact of metal centers in the M-MOF-74 series on carbon dioxide and hydrogen separation

Microscopic insights into poly- and mono-crystalline methane hydrate dissociation in Na-montmorillonite pores at static and dynamic fluid conditions

Quantum to Transport: Modeling Transport Properties of Aqueous Potassium Hydroxide by Machine Learning Molecular Force Fields from Quantum Mechanics

Adsorption and Electrokinetics at Silica-Electrolyte Interfaces: A Molecular Simulation Study

Transport properties of mixtures of acid gases with aqueous monoethanolamine solutions: A molecular dynamics study

Enhancement of formic acid production from carbon dioxide hydrogenation using metal-organic frameworks: Monte Carlo simulation study

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

Kinetics of zeolite-catalyzed heptane hydroisomerization and hydrocracking with CBMC-modeled adsorption terms: Zeolite Beta as a large pore base case

Adsorption and Separation of C₈ Aromatic Hydrocarbons in Zeolites

Molecular Simulation of Phase and Reaction Equilibria: Software and Algorithm Development

In silico screening of zeolites for application in high pressure hydrogen dehydration

Thermodynamics of Industrially Relevant Systems: Method Development and Applications

Transport Properties of Fluids: Methodology and Force Field Improvement using Molecular Dynamics Simulations

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

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

Molecular simulation of tunable materials: Metal-organic frameworks & ionic liquids theory & application

High Pressure Hydrogen Dehydration Using Ionic Liquids

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

Improving the accuracy of computing chemical potentials in CFCMC simulations

Enhancing the Water Capacity in Zr-Based Metal–Organic Framework for Heat Pump and Atmospheric Water Generator Applications