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1 article(s) from Scribano, Yohann

Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces

David M. Benoit,
Bruno Madebene,
Inga Ulusoy,
Luis Mancera,
Yohann Scribano and
Sergey Chulkov

Beilstein J. Nanotechnol. 2011, 2, 427–447, doi:10.3762/bjnano.2.48

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Figure 1: Flow-chart diagram of the computer code used to compute diagonal frequencies.

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Figure 2: Flow-chart diagram of the computer code used to compute the VSCF state energy.

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Figure 3: Flow-chart diagram of the computer code used to compute the VSCF and post-VSCF frequencies (dotted ...

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Figure 4: Representative timing for the construction of the Hamiltonian VCI matrix for a series of aliphatic ...

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Figure 5: Graphical representation of the VCI matrix elements for a standard VCI and a STA–VCI calculation on...

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Figure 6: Hydrogen fluoride adsorbed on a pyrene molecule. The arrow represents the HF stretching mode.

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Figure 7: Active atoms for the partial Hessian: 4-Mercaptopyridine adsorbate plus different number of Au atom...

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Figure 8: Diagrammatic representation of the grid interface.

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Figure 9: Global minimum energy structures for Au₃–Au₁₀ clusters obtained for empirical potentials, along wit...

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Figure 10: Global minimum energy structures for Au₃–Au₁₀ clusters obtained for PBE/VDB, along with their symme...

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Figure 11: Left: Binding energies calculated for Au₂–Au₁₀ clusters using different empirical potentials. The v...

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Full Research Paper

Published 10 Aug 2011

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