Identifying the structure of 4-chlorophenyl isocyanide adsorbed on Au(111) and Pt(111) surfaces by first-principles simulations of Raman spectra

Physical Chemistry Chemical Physics ◽

10.1039/c7cp06329f ◽

2017 ◽

Vol 19 (48) ◽

pp. 32389-32397 ◽

Author(s):

Wei Hu ◽

Sai Duan ◽

Yujin Zhang ◽

Hao Ren ◽

Jun Jiang ◽

...

Keyword(s):

Raman Spectra ◽

High Precision ◽

First Principles ◽

Simulation Method ◽

A high-precision Raman simulation method is developed. Using this method, we reveal that 4-chlorophenyl isocyanide prefers to adsorb on the top site of Au(111) with a vertical configuration, but with a bent configuration on the hollow site of Pt(111).

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Interplay of high-precision shock wave experiments with first-principles theory to explore molecular systems at extreme conditions: A perspective

Journal of Applied Physics ◽

10.1063/5.0050878 ◽

2021 ◽

Vol 129 (21) ◽

pp. 210904

Author(s):

M. D. Knudson ◽

M. P. Desjarlais

Keyword(s):

High Precision ◽

First Principles ◽

Extreme Conditions ◽

Molecular Systems

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Fluctuating ionic polarizabilities in the condensed phase: first-principles calculations of the Raman spectra of ionic melts

Molecular Physics ◽

10.1080/00268970802029497 ◽

2008 ◽

Vol 106 (12) ◽

pp. 1703-1719 ◽

Author(s):

Robert Heaton ◽

Paul Madden

Keyword(s):

Raman Spectra ◽

Condensed Phase ◽

First Principles ◽

First Principles Calculations ◽

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First-principles calculations of phonons and Raman spectra in monoclinicCsSnCl3

Physical Review B ◽

10.1103/physrevb.91.075206 ◽

2015 ◽

Vol 91 (7) ◽

Author(s):

Ling-yi Huang ◽

Walter R. L. Lambrecht

Keyword(s):

Raman Spectra ◽

First Principles ◽

First Principles Calculations

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First-principles band-structure calculations as a tool for the quantitative interpretation of Raman spectra of high temperature superconductors

Zeitschrift für Physik B Condensed Matter ◽

10.1007/s002570050509 ◽

1997 ◽

Vol 104 (4) ◽

pp. 687-691 ◽

Author(s):

Claudia Ambrosch-Draxl ◽

Robert Kouba ◽

Peter Knoll

Keyword(s):

High Temperature ◽

Band Structure ◽

Raman Spectra ◽

First Principles ◽

High Temperature Superconductors ◽

Quantitative Interpretation ◽

Band Structure Calculations ◽

Structure Calculations

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Medium range structure of tetrahedrally-bonded glasses through the first principles investigation of Raman spectra

10.1063/1.4771854 ◽

2012 ◽

Author(s):

Luigi Giacomazzi ◽

Alfredo Pasquarello

Keyword(s):

Raman Spectra ◽

First Principles ◽

Medium Range ◽

Tetrahedrally Bonded

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Phonon dispersion, Raman spectra, and evidence for spin-phonon coupling in MnV2O4 from first principles

Physical Review B ◽

10.1103/physrevb.101.205132 ◽

2020 ◽

Vol 101 (20) ◽

Author(s):

Dibyendu Dey ◽

T. Maitra ◽

U. V. Waghmare ◽

A. Taraphder

Keyword(s):

Raman Spectra ◽

First Principles ◽

Phonon Dispersion ◽

Phonon Coupling

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Effects of differential stress on the structure and Raman spectra of calcite from first-principles calculations

American Mineralogist ◽

10.2138/am-2016-5558 ◽

2016 ◽

Vol 101 (8) ◽

pp. 1892-1897 ◽

Author(s):

Lei Liu ◽

Chaojia Lv ◽

Chunqiang Zhuang ◽

Li Yi ◽

Hong Liu ◽

...

Keyword(s):

Raman Spectra ◽

First Principles ◽

First Principles Calculations ◽

Differential Stress

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Simulating Raman spectra by combining first-principles and empirical potential approaches with application to defective MoS2

npj Computational Materials ◽

10.1038/s41524-020-0320-y ◽

2020 ◽

Vol 6 (1) ◽

Author(s):

Zhennan Kou ◽

Arsalan Hashemi ◽

Martti J. Puska ◽

Arkady V. Krasheninnikov ◽

Hannu-Pekka Komsa

Keyword(s):

Raman Spectra ◽

First Principles ◽

Empirical Potential

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Temperature dependence of Raman spectra and first principles study of NiMn2O4 magnetic spinel oxide thin films. Application in efficient photocatalytic removal of RhB and MB dyes

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2019.03.022 ◽

2019 ◽

Vol 216 ◽

pp. 117-124 ◽

Author(s):

T. Larbi ◽

K. Doll ◽

M. Amlouk

Keyword(s):

Temperature Dependence ◽

Raman Spectra ◽

First Principles ◽

Spinel Oxide ◽

Oxide Thin Films ◽

First Principles Study ◽

Photocatalytic Removal

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First-principles calculation of vibrational Raman spectra of tetrahedral amorphous carbon

Physica B Condensed Matter ◽

10.1016/j.physb.2008.05.026 ◽

2008 ◽

Vol 403 (19-20) ◽

pp. 3559-3562 ◽

Author(s):

Li Niu ◽

Jiaqi Zhu ◽

Wei Gao ◽

Aiping Liu ◽

Xiao Han ◽

...

Keyword(s):

Raman Spectra ◽

Amorphous Carbon ◽

First Principles ◽

First Principles Calculation ◽

Tetrahedral Amorphous Carbon

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