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Publications

No. of Publications: 42

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Hot-electron effects during reactive scattering of H2 from Ag(111): assessing the sensitivity to initial conditions, coupling magnitude, and electronic temperature

Hot-electron effects during reactive scattering of H2 from Ag(111): assessing the sensitivity to initial conditions, coupling magnitude, and electronic temperature

Yaolong Zhang, Reinhard J. Maurer, Hua Guo and Bin Jiang, Faraday Discuss. 214, 105-121 (2019)

"Using molecular dynamics simulations with electronic friction, we systematically study the effect of hot electrons on measurable state-to-state scattering probabilities of molecular hydrogen from a (111) surface of silver. We find that dynamic scattering results and the ensuing energy loss are highly sensitive to the magnitude of electronic friction."



Hot-electron effects during reactive scattering of H2 from Ag(111): the interplay between mode-specific electronic friction and the potential energy landscape

Hot-electron effects during reactive scattering of H2 from Ag(111): the interplay between mode-specific electronic friction and the potential energy landscape

Y.Zhang, R.J.Maurer, H.Guo, B.Jiang, Chem. Sci. 10, 1089-1097 (2019)

"The breakdown of the Born-Oppenheimer approximation gives rise to nonadiabatic effects in gas-surface reactions at metal surfaces. However, for a given reaction, it remains unclear which factors quantitatively determine whether these effects measurably contribute to surface reactivity in catalysis and photo/electrochemistry. Here, we systematically investigate hot electron effects during H2 scattering from Ag(111) using electronic friction theory."


Molecular simulation of surface reorganization and wetting in crystalline cellulose I and II

Molecular simulation of surface reorganization and wetting in crystalline cellulose I and II

R. J. Maurer, A. F.. Sax, V. Ribitsch, Cellulose 20, 25-42 (2013)

Reconstruction and wetting of cellulose strongly modifies the hydrogen bonding network

Thu 12 Oct 2017, 20:16 | Tags: cellulose surface, molecular dynamics

Molecular Dynamics of cellulose crystal surfaces with ChemShell

Molecular Dynamics of cellulose crystal surfaces with ChemShell

R. J. Maurer, A. F. Sax, Procedia Comput. Sci. 1, 1149-1154 (2010)

Studying the reconstruction of cellulose crystal surfaces with the ChemShell package

Thu 12 Oct 2017, 19:40 | Tags: cellulose surface, molecular dynamics