Concepedia

Understanding hydrogen electrocatalysis by probing the hydrogen-bond network of water at the electrified Pt–solution interface

Qiang Sun, Nicholas Oliveira, Soonho Kwon, Sergiy Tyukhtenko, Jason J. Guo, Nathalie Myrthil, Steven A. Lopez, Ian Kendrick, Sanjeev Mukerjee, Lu Ma,

Nature Energy · 2023 · 234 citations · 60 references

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60

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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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

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Projector augmented-wave method

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

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Fast Parallel Algorithms for Short-Range Molecular Dynamics

Steven J. Plimpton · Journal of Computational Physics · 1995 · 44.6K citations

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Effect of the damping function in dispersion corrected density functional theory

Stefan Grimme, Stephan Ehrlich, Lars Goerigk · Journal of Computational Chemistry · 2011 · 27.1K citations

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