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Updated: Mar 30, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Simulating the reactions of CO2 in aqueous monoethanolamine solution by reaction ensemble Monte Carlo using the

Sayee Prasaad Balaji1, Satesh Gangarapu2, Mahinder Ramdin1

  • 1Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime, and Materials Engineering, Delft University of Technology , Leeghwaterstraat 39, 2628CB Delft, The Netherlands.

Journal of Chemical Theory and Computation
|November 18, 2015
PubMed

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