FIRST-PRINCIPLES STUDY OF INFRARED AND RAMAN SPECTRA OF INTERMEDIATES IN ETHANOL CONVERSION TO ETHYL ACETATE AND HYDROGEN

Proceedings of the 74th International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2019.mk07 ◽

2019 ◽

Author(s):

Ruitao Wu ◽

Lichang Wang

Keyword(s):

Ethyl Acetate ◽

Raman Spectra ◽

First Principles ◽

Ethanol Conversion ◽

Infrared And Raman Spectra ◽

First Principles Study

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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 study of vibrational modes and Raman spectra in P-doped Si nanocrystals

Physical Review B ◽

10.1103/physrevb.89.195309 ◽

2014 ◽

Vol 89 (19) ◽

Author(s):

K. H. Khoo ◽

James R. Chelikowsky

Keyword(s):

Raman Spectra ◽

First Principles ◽

Vibrational Modes ◽

First Principles Study ◽

Si Nanocrystals

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Infrared and Raman spectra of ABC-stacked few-layer graphene studied by first-principles calculations

Physical Review B ◽

10.1103/physrevb.84.245433 ◽

2011 ◽

Vol 84 (24) ◽

Author(s):

Yuehua Xu ◽

Xiaowei Li ◽

San-Huang Ke

Keyword(s):

Raman Spectra ◽

First Principles ◽

Infrared And Raman Spectra ◽

First Principles Calculations ◽

Layer Graphene ◽

Few Layer Graphene

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Infrared and Raman spectra of disordered materials from first principles

Diamond and Related Materials ◽

10.1016/j.diamond.2004.12.007 ◽

2005 ◽

Vol 14 (8) ◽

pp. 1255-1261 ◽

Author(s):

P. Umari ◽

Alfredo Pasquarello

Keyword(s):

Raman Spectra ◽

First Principles ◽

Disordered Materials ◽

Infrared And Raman Spectra

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Raman spectra of hydrocarbons under extreme conditions of pressure and temperature: a first-principles study

Journal of Physics D Applied Physics ◽

10.1088/1361-6463/ac2d65 ◽

2021 ◽

Author(s):

Rui Hou ◽

Ding Pan

Keyword(s):

Raman Spectra ◽

First Principles ◽

Extreme Conditions ◽

First Principles Study

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Infrared and Raman spectra ofβ−BC2Nfrom first principles calculations

Physical Review B ◽

10.1103/physrevb.74.193101 ◽

2006 ◽

Vol 74 (19) ◽

Author(s):

Jian Sun ◽

Xiang-Feng Zhou ◽

Jing Chen ◽

Ya-Xian Fan ◽

Hui-Tian Wang ◽

...

Keyword(s):

Raman Spectra ◽

First Principles ◽

Infrared And Raman Spectra ◽

First Principles Calculations

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First-principles study of the effect of pressure on the five zirconia polymorphs. II. Static dielectric properties and Raman spectra

Physical Review B ◽

10.1103/physrevb.82.064106 ◽

2010 ◽

Vol 82 (6) ◽

Author(s):

Giuseppe Fadda ◽

Giovanni Zanzotto ◽

Luciano Colombo

Keyword(s):

Dielectric Properties ◽

Raman Spectra ◽

First Principles ◽

Effect Of Pressure ◽

First Principles Study

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First-Principles Study of Confinement Effects on the Raman Spectra of Si Nanocrystals

Physical Review Letters ◽

10.1103/physrevlett.105.115504 ◽

2010 ◽

Vol 105 (11) ◽

Author(s):

K. H. Khoo ◽

A. T. Zayak ◽

H. Kwak ◽

James R. Chelikowsky

Keyword(s):

Raman Spectra ◽

First Principles ◽

Confinement Effects ◽

First Principles Study ◽

Si Nanocrystals

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First principles study of three-dimensional polymers ofC60: Structure, electronic properties, and Raman spectra

Physical Review B ◽

10.1103/physrevb.77.115432 ◽

2008 ◽

Vol 77 (11) ◽

Author(s):

F. Zipoli ◽

M. Bernasconi

Keyword(s):

Electronic Properties ◽

Raman Spectra ◽

First Principles ◽

Three Dimensional ◽

First Principles Study

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Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2014.08.003 ◽

2015 ◽

Vol 76 ◽

pp. 45-50 ◽

Author(s):

J.M. Henriques ◽

C.A. Barboza ◽

E.L. Albuquerque ◽

U.L. Fulco ◽

E. Moreira

Keyword(s):

Raman Spectra ◽

First Principles ◽

Infrared And Raman Spectra ◽

First Principles Calculations

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