Concepedia

Orbital-Dependent Electronic Friction Significantly Affects the Description of Reactive Scattering of N<sub>2</sub> from Ru(0001)

Paul Spiering, Kh. Shakouri, Jörg Behler, Geert–Jan Kroes, Jörg Meyer

The Journal of Physical Chemistry Letters · 2019 · 73 citations · 49 references

DOIFull text

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Concepts

Abstract

on Ru(0001) is thus the first system for which the ODF and LDFA approaches are shown to yield substantially different results for easily accessible experimental observables, including reaction probabilities.

References

49

Fast Parallel Algorithms for Short-Range Molecular Dynamics

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28.8K citations · Full text

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Canonical sampling through velocity rescaling

Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 18.4K citations · Full text

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Phonons and related crystal properties from density-functional perturbation theory

Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso et al. · Reviews of Modern Physics · 2001 · 9.8K citations · Full text

, , +17

Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules

Loup Verlet · Physical Review · 1967 · 9.3K citations · Full text

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