Strain regulation of bond length in single Ru sites via curving support surface for enhanced hydrogen evolution reaction

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

Natural Sciences, Chemistry, Computational Chemistry +15

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

Natural Sciences, Chemistry, Physics +17

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

Bjørk Hammer, L. B. Hansen, Jens K. Nørskov · Physical review. B, Condensed matter · 1999 · 8.2K citations · Full text

Natural Sciences, Chemistry, Physics +17

Extreme Oxygen Sensitivity of Electronic Properties of Carbon Nanotubes

Philip G. Collins, Keith Bradley, Masa Ishigami et al. · Science · 2000 · 3K citations

Natural Sciences, Materials Science, Physics +17

Advancing the Electrochemistry of the Hydrogen‐Evolution Reaction through Combining Experiment and Theory

Yao Zheng, Yan Jiao, Mietek Jaroniec et al. · Angewandte Chemie International Edition · 2014 · 2K citations

Natural Sciences, Chemistry, Materials Science +17