Issue No.06 - November/December (2001 vol.3)
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/5992.963424
To understand how materials function, we must understand how molecules from the environment interact with their surfaces. The authors focus here on advances in materials science, specifically, the development of methodologies that combine density-functional theory with elasticity theory, thermodynamics, or statistical mechanics.
Peter Kratzer, "Surface Knowledge: Toward a Predictive Theory of Materials", Computing in Science & Engineering, vol.3, no. 6, pp. 16-25, November/December 2001, doi:10.1109/5992.963424