| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Grillo, Federico
University of St Andrews
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (19/19 displayed)
- 2024Molecularly Imprinted Viral Protein Integrated Zn−Cu−In−Se−P Quantum Dots Superlattice for Quantitative Ratiometric Electrochemical Detection of SARS-CoV‑2 Spike Protein in Salivacitations
- 2024Molecularly Imprinted Viral Protein Integrated Zn-Cu-In-Se-P Quantum Dots Superlattice for Quantitative Ratiometric Electrochemical Detection of SARS-COV-2 Spike Protein in Salivacitations
- 2024Molecularly imprinted viral protein integrated Zn-Cu-In-Se-P quantum dots superlattice for quantitative ratiometric electrochemical detection of SARS-CoV-2 spike protein in salivacitations
- 2024Understanding the passivation layer formed by tolyltriazole on copper, bronze, and brass surfaces
- 2024Understanding the passivation layer formed by tolyltriazole on copper, bronze, and brass surfaces
- 2022Highly ordered N-heterocyclic carbene monolayers on Cu(111)citations
- 2022Highly ordered N-heterocyclic carbene monolayers on Cu(111)citations
- 2022Surface confined hydrogenation of graphene nanoribbonscitations
- 2022Adsorption of the prototypical organic corrosion inhibitor benzotriazole on the Cu(100) surfacecitations
- 2022Understanding the interaction of organic corrosion inhibitors with copper at the molecular scale : benzotriazole on Cu(110)citations
- 2021Understanding the interaction of organic corrosion inhibitors with copper at the molecular scale:benzotriazole on Cu(110)citations
- 2020On-surface condensation of low-dimensional benzotriazole–copper assembliescitations
- 2019Calculating the frequencies and intensities of strongly anharmonic modes of adsorbates on surfacescitations
- 2019A Corrosion Inhibitor on Metal Surfaces
- 2019On-surface condensation of low-dimensional benzotriazole–copper assembliescitations
- 2016Metallosupramolecular assembly of Cr and p-terphenylnitrile by dissociation of metal carbonyls on Au(111)citations
- 2014Passivation of Copper: Benzotriazole Films on Cu (111)citations
- 2012An ordered organic radical adsorbed on a Cu-doped Au(111) surfacecitations
- 2007NSR catalysis studied using scanning tunnelling microscopycitations
Places of action
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article
Calculating the frequencies and intensities of strongly anharmonic modes of adsorbates on surfaces
Abstract
We present a new method for calculating the frequencies and intensities of the vibrational modes of adsorbates on surfaces. Our method is based on density functional perturbation theory (DFPT) and provides accurate estimates of the vibrational intensities even when the vibrations are strongly anharmonic. Furthermore, it does so at a negligible additional computation cost compared to conventional DFPT calculation. We illustrate our method by calculating the vibrational spectra of three example systems — ethylidyne on Rh(111), benzene on Rh(111) coadsorbed with CO, and terephthalic acid (TPA) on Cu(100) — and comparing them to experimental measurements performed using High-Resolution Electron Energy Loss Spectroscopy (HREELS). We find excellent agreement between our predictions and the experimentally measured frequencies and intensities in all three cases.