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

Julien Guthmuller; Francesca Cecchet; Dan Lis; Yves Caudano; Alaa Addin Mani; Paul A. Thiry; André Peremans; Benoît Champagne

doi:10.1002/cphc.200900184

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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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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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 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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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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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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Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems

Chemical Physics Letters ◽

10.1016/j.cplett.2004.06.121 ◽

2004 ◽

Vol 394 (1-3) ◽

pp. 141-146 ◽

Cited By ~ 39

Author(s):

Leonardo Bernasconi ◽

Michiel Sprik ◽

Jürg Hutter

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Molecular Systems ◽

Hartree Fock ◽

Theory Application ◽

Dependent Density

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Lattice-gas analog of density-functional theory: Application to ordering transitions

Physical Review E ◽

10.1103/physreve.48.2521 ◽

1993 ◽

Vol 48 (4) ◽

pp. 2521-2527 ◽

Cited By ~ 25

Author(s):

M. Nieswand ◽

A. Majhofer ◽

W. Dieterich

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Lattice Gas ◽

Functional Theory ◽

Ordering Transitions ◽

Theory Application

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Enhanced H2S sensing performance of cobalt doped free-standing TiO2 nanotube array film and theoretical simulation based on density functional theory

Applied Surface Science ◽

10.1016/j.apsusc.2018.11.032 ◽

2019 ◽

Vol 469 ◽

pp. 414-422 ◽

Cited By ~ 7

Author(s):

Xin Tong ◽

Wenhao Shen ◽

Xiaoquan Chen

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Tio2 Nanotube ◽

Tio2 Nanotube Array ◽

Free Standing ◽

Functional Theory ◽

Nanotube Array ◽

Theoretical Simulation ◽

Simulation Based ◽

Sensing Performance

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Nonlocal functionals for exchange and correlation in density functional theory: Application to atoms and to small atomic clusters

International Journal of Quantum Chemistry ◽

10.1002/qua.560560508 ◽

1995 ◽

Vol 56 (5) ◽

pp. 499-508 ◽

Cited By ~ 2

Author(s):

J. A. Alonso ◽

L. C. Balbás ◽

A. Rubio

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Atomic Clusters ◽

Functional Theory ◽

Theory Application ◽

Exchange And Correlation

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