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Updated: Jun 9, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Hydrogen adsorption and diffusion in p-tert-butylcalix[4]arene: an experimental and molecular simulation study

Saman Alavi1, Tom K Woo, Andrew Sirjoosingh

  • 1Centre for Catalysis Research and Innovation, Department of Chemistry, University of Ottawa, Ottawa, Ontario K1A 6N5, Canada. saman.alavi@nrc-cnrc.gc.ca

Chemistry (Weinheim an Der Bergstrasse, Germany)
|September 3, 2010
PubMed

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