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Chemistry Computational Surface Science Group

Publications

No. of Publications: 70

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Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory

Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory

Reinhard J. Maurer, Victor G. Ruiz, Javier Camarillo-Cisneros, Wei Liu, Nicola Ferri, Karsten Reuter, Alexandre Tkatchenko, Prog. Surf. Sci. 91, 72-100 (2016)

By reviewing experiment and calculation data for structures and energies, we compose a benchmark database for molecules on metal surfaces.

Tue 17 Oct 2017, 21:55 | Tags: Single Crystal Microcalorimetry, Density Functional Theory, metal surface, Azobenzene, X ray standing waves, dispersion interactions, Temperature Programmed Desorption, benchmark databases

Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)

Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)

Reinhard J. Maurer, Wei Liu, Igor Poltavsky, Thomas Stecher, Harald Oberhofer, Karsten Reuter, Alexandre Tkatchenko, Phys. Rev. Lett., 116, 146101 (2016)

Ab Initio molecular dynamics simulation of the free energy of desorption reveals collective electronic and thermal fluctuations that define the finite-temperature energetics of complex adsorbates.

Tue 17 Oct 2017, 20:24 | Tags: Ab Initio Molecular Dynamics, Density Functional Theory, metal surface, Azobenzene, dispersion interactions, many body dispersion, finite temperature effects, Temperature Programmed Desorption

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