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

Julien Guthmuller

doi:10.1063/1.5023653

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 ◽

Cited By ~ 3

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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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 ◽

Cited By ~ 42

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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Time-Dependent Density Functional Theory Investigations on the Excited States of Ru(II)-Dye-Sensitized TiO2Nanoparticles: The Role of Sensitizer Protonation

Journal of the American Chemical Society ◽

10.1021/ja076293e ◽

2007 ◽

Vol 129 (46) ◽

pp. 14156-14157 ◽

Cited By ~ 197

Author(s):

Filippo De Angelis ◽

Simona Fantacci ◽

Annabella Selloni ◽

Mohammad K. Nazeeruddin ◽

Michael Grätzel

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dye Sensitized ◽

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 ◽

Cited By ~ 2

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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Electronic couplings for photo-induced processes from subsystem time-dependent density-functional theory: The role of the diabatization

The Journal of Chemical Physics ◽

10.1063/5.0022677 ◽

2020 ◽

Vol 153 (18) ◽

pp. 184113

Author(s):

Johannes Tölle ◽

Lorenzo Cupellini ◽

Benedetta Mennucci ◽

Johannes Neugebauer

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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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 ◽

Cited By ~ 245

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 ◽

Cited By ~ 26

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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Role of Fluorophore–Metal Interaction in Photoinduced Electron Transfer (PET) Sensors: Time-Dependent Density Functional Theory (TDDFT) Study

The Journal of Physical Chemistry A ◽

10.1021/jp406624p ◽

2013 ◽

Vol 117 (50) ◽

pp. 13345-13355 ◽

Cited By ~ 36

Author(s):

Hyunjung Lee ◽

Robert D. Hancock ◽

Hee-Seung Lee

Keyword(s):

Density Functional Theory ◽

Electron Transfer ◽

Photoinduced Electron Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Metal Interaction ◽

Dependent Density

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Time-Dependent Density Functional Theory Investigation of Electric Field Effects on Absorption Spectra of Meso−Meso-Linked Zinc Porphyrin Arrays: Role of Charge-Transfer States

The Journal of Physical Chemistry B ◽

10.1021/jp050720y ◽

2005 ◽

Vol 109 (29) ◽

pp. 13921-13927 ◽

Cited By ~ 6

Author(s):

Katsunori Nakai ◽

Riadh Sahnoun ◽

Tsuyoshi Kato ◽

Hirohiko Kono ◽

Yuichi Fujimura

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Electric Field ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electric Field Effects ◽

Zinc Porphyrin ◽

Dependent Density

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The role of exchange and correlation in time-dependent density-functional theory for photoionization

The Journal of Chemical Physics ◽

10.1063/1.1364675 ◽

2001 ◽

Vol 114 (18) ◽

pp. 7816-7829 ◽

Cited By ~ 20

Author(s):

M. Stener ◽

P. Decleva ◽

A. Görling

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density ◽

Exchange And Correlation

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Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/ct400649r ◽

2013 ◽

Vol 9 (11) ◽

pp. 4991-5003 ◽

Cited By ~ 83

Author(s):

Barry Moore ◽

Jochen Autschbach

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Electron Delocalization ◽

Electronic Excitations ◽

Functional Theory ◽

Dependent Density

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