OM

## Authored

14 records found

## Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement

### Relation between the Differential and Integral Pressures

## Efficient hydrogen storage in defective graphene and its mechanical stability

### A combined density functional theory and molecular dynamics simulation study

## Brick-CFCMC

### Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method

## Finite-size effects of diffusion coefficients computed from molecular dynamics

### A review of what we have learned so far

## The effect of hydrogen content and yield strength on the distribution of hydrogen in steel

### A diffusion coupled micromechanical FEM study

## Self-diffusion coefficient of bulk and confined water

### A critical review of classical molecular simulation studies

## Chemical Feedback in Templated Reaction-Assembly of Polyelectrolyte Complex Micelles

### A Molecular Simulation Study of the Kinetics and Clustering

## Hydrogen dissociation in Li-decorated borophene and borophene hydride

### An ab-initio study

## Diffusivity of α-, β-, γ-cyclodextrin and the inclusion complex of β-cyclodextrin

### Ibuprofen in aqueous solutions; A molecular dynamics simulation study

## The adsorption mechanisms of organic micropollutants on high-silica zeolites causing S-shaped adsorption isotherms

### An experimental and Monte Carlo simulation study

## Transport properties of mixtures of acid gases with aqueous monoethanolamine solutions

### A molecular dynamics study

## Densities, viscosities, and diffusivities of loaded and unloaded aqueous CO<sub>2</sub>/H<sub>2</sub>S/MDEA mixtures

### A molecular dynamics simulation study

## Kirkwood–buff integrals using molecular simulation

### Estimation of surface effects

## Using clathrate hydrates for gas storage and gas-mixture separations

### Experimental and computational studies at multiple length scales

## Contributed

6 records found