An ensemble learning classifier to discover arsenene catalysts with implanted heteroatoms for hydrogen evolution reaction

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text

Numerical Analysis, Engineering, Machine Learning +19

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 · 116.1K citations

Numerical Analysis, Engineering, Computational Chemistry +17

Trends in the Exchange Current for Hydrogen Evolution

Jens K. Nørskov, Thomas Bligaard, Á. Logadóttir et al. · Journal of The Electrochemical Society · 2005 · 5.6K citations · Full text

Computational high-throughput screening of electrocatalytic materials for hydrogen evolution

Jeff Greeley, Thomas F. Jaramillo, Jacob Bonde et al. · Nature Materials · 2006 · 4K citations

Engineering, Water Electrolyzers, Computational High-throughput Screening +3

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

Hydrogen Energy Technology, Engineering, Chemistry +17