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

Computing solubility and thermodynamic properties of H₂O₂ in water

RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models

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

Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities

Solubility of CO₂in Aqueous Formic Acid Solutions and the Effect of NaCl Addition: A Molecular Simulation Study

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

In Silico Screening of Zeolites for High-Pressure Hydrogen Drying

Highlights of (bio-)chemical tools and visualization software for computational science

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

iRASPA: GPU-accelerated visualization software for materials scientists

Improving olefin purification using metal organic frameworks with open metal sites

Identifying zeolite topologies for storage and release of hydrogen

Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74

Adsorption equilibrium of nitrogen dioxide in porous materials

Effective model for olefin/paraffin separation using (Co, Fe, Mn, Ni)-MOF-74

Solubilities of CO₂, CH₄, C₂H₆, and SO₂ in ionic liquids and Selexol from Monte Carlo simulations

Computing bubble-points of CO₂/CH₄ gas mixtures in ionic liquids from Monte Carlo simulations

PPM reduction on embedded memories in system on chip