Simulation of the resonance Raman intensities of a ruthenium–palladium photocatalyst by time dependent density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c0cp00942c ◽

2010 ◽

Vol 12 (44) ◽

pp. 14812 ◽

Author(s):

Julien Guthmuller ◽

Leticia González

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Resonance Raman ◽

Time Dependent ◽

Functional Theory ◽

Resonance Raman Intensities ◽

Raman Intensities ◽

Dependent Density

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Vibrational (resonance) Raman optical activity with real time time dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5132294 ◽

2019 ◽

Vol 151 (23) ◽

pp. 234110 ◽

Author(s):

Johann Mattiat ◽

Sandra Luber

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Optical Activity ◽

Density Functional ◽

Resonance Raman ◽

Time Dependent ◽

Vibrational Resonance ◽

Functional Theory ◽

Raman Optical Activity ◽

Dependent Density

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A force field derived by density functional theory for 4-ethylimidazole: use of the ultraviolet resonance Raman intensities to check the vibrational analysis

Journal of Raman Spectroscopy ◽

10.1002/(sici)1097-4555(199711)28:11<909::aid-jrs187>3.0.co;2-x ◽

1997 ◽

Vol 28 (11) ◽

pp. 909-916 ◽

Author(s):

H. Gallouj ◽

P. Lagant ◽

G. Vergoten

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Resonance Raman ◽

Vibrational Analysis ◽

Functional Theory ◽

Resonance Raman Intensities ◽

Raman Intensities ◽

Ultraviolet Resonance Raman

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Calculation of the Resonance Raman Intensities of Nickel bis-Dimethylglyoxime by means of Density Functional Theory and the Transform Theory

Journal of Computational Methods in Sciences and Engineering ◽

10.3233/jcm-2002-23-415 ◽

2002 ◽

Vol 2 (3-4) ◽

pp. 405-410

Author(s):

Maria-Andrea Mroginski ◽

Franz Mark ◽

Peter Hildebrandt

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Resonance Raman ◽

Functional Theory ◽

Resonance Raman Intensities ◽

Raman Intensities

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A density functional theory-derived force field for 3-ethylindole. Use of the ultraviolet resonance Raman intensities to check the vibrational analysis accuracy

Journal of Raman Spectroscopy ◽

10.1002/(sici)1097-4555(199805)29:5<343::aid-jrs237>3.0.co;2-6 ◽

1998 ◽

Vol 29 (5) ◽

pp. 343-351 ◽

Author(s):

H. Gallouj ◽

P. Lagant ◽

G. Vergoten

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Resonance Raman ◽

Vibrational Analysis ◽

Functional Theory ◽

Resonance Raman Intensities ◽

Raman Intensities ◽

Ultraviolet Resonance Raman

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Use of the Resonance Raman Intensities To Check the Density Functional Theory Derived Force Field of the Free Base Porphine

The Journal of Physical Chemistry A ◽

10.1021/jp992490r ◽

2000 ◽

Vol 104 (3) ◽

pp. 618-625 ◽

Author(s):

Mouhsine Tazi ◽

Philippe Lagant ◽

Gérard Vergoten

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Resonance Raman ◽

Free Base ◽

Functional Theory ◽

The Density Functional Theory ◽

Resonance Raman Intensities ◽

Raman Intensities

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Resonance Raman Scattering of Rhodamine 6G as Calculated Using Time-Dependent Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp0610867 ◽

2006 ◽

Vol 110 (18) ◽

pp. 5973-5977 ◽

Author(s):

Lasse Jensen ◽

George C. Schatz

Keyword(s):

Density Functional Theory ◽

Raman Scattering ◽

Density Functional ◽

Rhodamine 6G ◽

Resonance Raman ◽

Time Dependent ◽

Resonance Raman Scattering ◽

Functional Theory ◽

Dependent Density

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Investigation of the Resonance Raman Spectra and Excitation Profiles of a Monometallic Ruthenium(II) [Ru(bpy)2(HAT)]2+Complex by Time-Dependent Density Functional Theory

The Journal of Physical Chemistry B ◽

10.1021/jp908154q ◽

2010 ◽

Vol 114 (1) ◽

pp. 511-520 ◽

Author(s):

Julien Guthmuller ◽

Benoît Champagne ◽

Cécile Moucheron ◽

Andrée Kirsch - De Mesmaeker

Keyword(s):

Density Functional Theory ◽

Raman Spectra ◽

Density Functional ◽

Resonance Raman ◽

Time Dependent ◽

Functional Theory ◽

Resonance Raman Spectra ◽

Dependent Density

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The role of Herzberg-Teller effects on the resonance Raman spectrum of trans-porphycene investigated by time dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5023653 ◽

2018 ◽

Vol 148 (12) ◽

pp. 124107 ◽

Author(s):

Julien Guthmuller

Keyword(s):

Density Functional Theory ◽

Raman Spectrum ◽

Density Functional ◽

Resonance Raman ◽

Time Dependent ◽

Resonance Raman Spectrum ◽

Functional Theory ◽

Dependent Density

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A density functional theory derived force field for p-cresol. Use of the ultraviolet resonance Raman intensities to check the vibrational analysis accuracy

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)90651-7 ◽

1995 ◽

Vol 372 (1) ◽

pp. 53-68 ◽

Author(s):

P Lagant ◽

H Gallouj ◽

G Vergoten

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Resonance Raman ◽

Vibrational Analysis ◽

Functional Theory ◽

Resonance Raman Intensities ◽

Raman Intensities ◽

Ultraviolet Resonance Raman

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Time dependent density functional theory investigation of the resonance Raman properties of the julolidinemalononitrile push-pull chromophore in various solvents

The Journal of Chemical Physics ◽

10.1063/1.2790907 ◽

2007 ◽

Vol 127 (16) ◽

pp. 164507 ◽

Author(s):

Julien Guthmuller ◽

Benoît Champagne

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Resonance Raman ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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