The interaction mechanism and collecting performance of three sulfydryl collectors with Au(1 0 0) surface: A study combining DFT and molecular dynamics

First-principles simulation: ideas, illustrations and the CASTEP code

Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text

Natural Sciences, Computer Science, Physics +11

A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons

Kenichi Fukui, Teijiro Yonezawa, Haruo Shingu · The Journal of Chemical Physics · 1952 · 2.3K citations · Full text

Natural Sciences, Chemistry, Physical Chemistry +16

What Is the Contact Angle of Water on Graphene?

Fereshte Taherian, Valentina Marcon, Nico F. A. van der Vegt et al. · Langmuir · 2013 · 498 citations

Natural Sciences, Materials Science, Physics +17

High-temperature thermal expansion of six metallic elements measured by dilatation method and X-ray diffraction

In-Kook Suh, Hiroko Ohta, Yoshio Waseda · Journal of Materials Science · 1988 · 445 citations

Natural Sciences, Materials Science, Physics +17

Insights into the reactivity of supported Au nanoparticles: combining theory and experiments

Ton V. W. Janssens, Bjerne S. Clausen, Britt Hvolbæk et al. · Topics in Catalysis · 2007 · 432 citations

Natural Sciences, Chemistry, Materials Science +12