Coverage-Induced Orientation Change: CO on Ir(111) Monitored by Polarization-Dependent Sum Frequency Generation Spectroscopy and Density Functional Theory

Xia Li; Verena Pramhaas; Christoph Rameshan; Peter Blaha; Günther Rupprechter

doi:10.1021/acs.jpcc.0c04986

Coverage-Induced Orientation Change: CO on Ir(111) Monitored by Polarization-Dependent Sum Frequency Generation Spectroscopy and Density Functional Theory

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c04986 ◽

2020 ◽

Vol 124 (33) ◽

pp. 18102-18111 ◽

Cited By ~ 1

Author(s):

Xia Li ◽

Verena Pramhaas ◽

Christoph Rameshan ◽

Peter Blaha ◽

Günther Rupprechter

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Sum Frequency Generation ◽

Functional Theory ◽

Sum Frequency ◽

Orientation Change ◽

Sum Frequency Generation Spectroscopy ◽

Frequency Generation

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Evidence for Site-Specific Reversible Hydrogen Adsorption on Graphene by Sum-Frequency Generation Spectroscopy and Density Functional Theory

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b04401 ◽

2019 ◽

Vol 123 (42) ◽

pp. 25883-25889

Author(s):

Huda AlSalem ◽

Xavier Just-Baringo ◽

Igor Larrosa ◽

Umberto Monteverde ◽

Xingxing Jiang ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hydrogen Adsorption ◽

Sum Frequency Generation ◽

Functional Theory ◽

Site Specific ◽

Sum Frequency ◽

Sum Frequency Generation Spectroscopy ◽

Frequency Generation

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Sum-Frequency-Generation Vibration Spectroscopy and Density Functional Theory Calculations with Dispersion Corrections (DFT-D2) for Cellulose Iα and Iβ

The Journal of Physical Chemistry B ◽

10.1021/jp402998s ◽

2013 ◽

Vol 117 (22) ◽

pp. 6681-6692 ◽

Cited By ~ 71

Author(s):

Christopher M. Lee ◽

Naseer M. A. Mohamed ◽

Heath D. Watts ◽

James D. Kubicki ◽

Seong H. Kim

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Sum Frequency Generation ◽

Functional Theory ◽

Sum Frequency ◽

Cellulose Iα ◽

Vibration Spectroscopy ◽

Frequency Generation

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Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations

The Journal of Physical Chemistry Letters ◽

10.1021/jz301858g ◽

2012 ◽

Vol 4 (1) ◽

pp. 83-87 ◽

Cited By ~ 116

Author(s):

Marialore Sulpizi ◽

Mathieu Salanne ◽

Michiel Sprik ◽

Marie-Pierre Gaigeot

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Sum Frequency Generation ◽

Functional Theory ◽

Vapor Interface ◽

Sum Frequency ◽

Sum Frequency Generation Spectroscopy ◽

Dynamics Simulations

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Sum Frequency Generation of Acetonitrile on a Rutile (110) Surface from Density Functional Theory-Based Molecular Dynamics

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.6b02530 ◽

2016 ◽

Vol 7 (24) ◽

pp. 5183-5187 ◽

Cited By ~ 15

Author(s):

Sandra Luber

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Sum Frequency Generation ◽

Functional Theory ◽

Sum Frequency ◽

Frequency Generation

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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/24/12/124110 ◽

2012 ◽

Vol 24 (12) ◽

pp. 124110 ◽

Cited By ~ 9

Author(s):

F Cecchet ◽

D Lis ◽

Y Caudano ◽

A A Mani ◽

A Peremans ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Orientation ◽

Density Functional ◽

Analytical Approach ◽

Molecular Model ◽

Sum Frequency Generation ◽

Functional Theory ◽

Sum Frequency ◽

Stretching Vibrations ◽

Frequency Generation

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Theoretical Simulation of Vibrational Sum-Frequency Generation Spectra from Density Functional Theory: Application top-Nitrothiophenol and 2,4-Dinitroaniline

ChemPhysChem ◽

10.1002/cphc.200900184 ◽

2009 ◽

Vol 10 (12) ◽

pp. 2132-2142 ◽

Cited By ~ 31

Author(s):

Julien Guthmuller ◽

Francesca Cecchet ◽

Dan Lis ◽

Yves Caudano ◽

Alaa Addin Mani ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Sum Frequency Generation ◽

Functional Theory ◽

Theoretical Simulation ◽

Sum Frequency ◽

Theory Application ◽

Frequency Generation

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The pH-dependent orientation of N3 dye on a gold substrate is revealed using heterodyne-detected vibrational sum frequency generation spectroscopy

The Journal of Chemical Physics ◽

10.1063/5.0040986 ◽

2021 ◽

Vol 154 (12) ◽

pp. 124702

Author(s):

Yusef R. Farah ◽

Amber T. Krummel

Keyword(s):

Sum Frequency Generation ◽

Gold Substrate ◽

Sum Frequency ◽

Sum Frequency Generation Spectroscopy ◽

Ph Dependent ◽

Frequency Generation

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Stoichiometry of Lanthanide–Phosphate Complexes at the Water Surface Studied Using Vibrational Sum Frequency Generation Spectroscopy and DFT Calculations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.1c04583 ◽

2021 ◽

Author(s):

Ryoji Kusaka ◽

Masayuki Watanabe

Keyword(s):

Dft Calculations ◽

Water Surface ◽

Sum Frequency Generation ◽

Sum Frequency ◽

Lanthanide Phosphate ◽

Sum Frequency Generation Spectroscopy ◽

Frequency Generation

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Doubly Resonant Internally Heterodyne Phase Resolved Vibrational Sum Frequency Generation spectroscopy

2020 45th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz) ◽

10.1109/irmmw-thz46771.2020.9370385 ◽

2020 ◽

Author(s):

Ty Santiago ◽

Jerry Cartagena Brigantty ◽

Luis Velarde

Keyword(s):

Sum Frequency Generation ◽

Sum Frequency ◽

Sum Frequency Generation Spectroscopy ◽

Frequency Generation

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Sum frequency generation spectroscopy in heterogeneous model catalysis: a minireview of CO-related processes

Catalysis Science & Technology ◽

10.1039/d0cy01736a ◽

2021 ◽

Author(s):

Xia Li ◽

Günther Rupprechter

Keyword(s):

Surface Science ◽

Science Studies ◽

Ambient Pressure ◽

Sum Frequency Generation ◽

Heterogeneous Model ◽

Model Catalysis ◽

Sum Frequency ◽

Pressure Surface ◽

Sum Frequency Generation Spectroscopy ◽

Frequency Generation

Sum frequency generation (SFG) vibrational spectroscopy is applied to ambient pressure surface science studies of adsorption and catalytic reactions at solid/gas interfaces.

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