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Journal Articles

Origin of the vibrational structure of the first absorption band of cis/trans isomeric 1,6-diphenylhexatrienes by (TD)DFT calculations

Ana Martin-Somer, Javier Catalán
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 124301 (2024)
https://doi.org/10.1063/5.0221196
Published: September 2024
View article titled, Origin of the vibrational structure of the first absorption band of <em>cis</em>/<em>trans</em> isomeric 1,6-diphenylhexatrienes by (TD)DFT calculations
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Journal Articles

Simulating temperature and tautomeric effects for vibrationally resolved XPS of biomolecules: Combining time-dependent and time-independent approaches to fingerprint carbonyl groups

Minrui Wei, Junxiang Zuo, Guangjun Tian, Weijie Hua
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104303 (2024)
https://doi.org/10.1063/5.0224090
Published: September 2024
View article titled, Simulating temperature and tautomeric effects for vibrationally resolved XPS of biomolecules: Combining time-dependent and time-independent approaches to fingerprint carbonyl groups
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Journal Articles

Toward the improvement of vibronic spectra and non-radiative rate constants using the vertical Hessian method

Tobias Böhmer, Martin Kleinschmidt, Christel M. Marian
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094114 (2024)
https://doi.org/10.1063/5.0220361
Published: September 2024
View article titled, Toward the improvement of vibronic spectra and non-radiative rate constants using the vertical Hessian method
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Journal Articles

Time-dependent surface-enhanced Raman scattering: A theoretical approach

Editor’s Pick
Giulia Dall’Osto, Stefano Corni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044103 (2024)
https://doi.org/10.1063/5.0214564
Published: July 2024
View article titled, Time-dependent surface-enhanced Raman scattering: A theoretical approach
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Journal Articles

Unraveling the excited-state vibrational cooling dynamics of chlorophyll-a using femtosecond broadband fluorescence spectroscopy

Heyuan Liu, Meixia Ruan, Pengcheng Mao, Zhuan Wang, Hailong Chen, Yuxiang Weng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 205101 (2024)
https://doi.org/10.1063/5.0203819
Published: May 2024
View article titled, Unraveling the excited-state vibrational cooling dynamics of chlorophyll-a using femtosecond broadband fluorescence spectroscopy
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Journal Articles

Electron impact electronic excitation of benzene: Theory and experiment

Alan G. Falkowski, Romarly F. da Costa, Marco A. P. Lima, Alexi de A. Cadena, Ronald Pocoroba, Regan Jones, Mahak Mathur, J. G. Childers, Murtadha A. Khakoo, Fábris Kossoski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194301 (2023)
https://doi.org/10.1063/5.0173024
Published: November 2023
View article titled, Electron impact electronic excitation of benzene: Theory and experiment
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Journal Articles

Photodissociation dynamics of m- and p-cresol in the S1 state: Interplay between the mode-randomization and H atom tunneling reaction

Junggil Kim, Minseok Kang, Sang Kyu Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184304 (2023)
https://doi.org/10.1063/5.0176516
Published: November 2023
View article titled, Photodissociation dynamics of <em>m</em>- and <em>p</em>-cresol in the S<sub>1</sub> state: Interplay between the mode-randomization and H atom tunneling reaction
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Includes: Supplementary data
Journal Articles

Dissociation processes of ionized freons: CHFCl2+ and CF2Cl2+ in the gas phase

Allan Christian Petersen, Theis Ivan Sølling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174306 (2023)
https://doi.org/10.1063/5.0169883
Published: November 2023
View article titled, Dissociation processes of ionized freons: CHFCl<sub>2</sub><sup>+</sup> and CF<sub>2</sub>Cl<sub>2</sub><sup>+</sup> in the gas phase
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Journal Articles

A route to high-accuracy ab initio description of electronic excited states in high-spin lanthanide-containing species: A case study of GdO

Alexander N. Smirnov, Victor G. Solomonik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 164304 (2023)
https://doi.org/10.1063/5.0173916
Published: October 2023
View article titled, A route to high-accuracy <em>ab initio</em> description of electronic excited states in high-spin lanthanide-containing species: A case study of GdO
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Includes: Supplementary data
Journal Articles

Conformational effects in the vibrational and electronic spectra of propionaldehyde: Experimental and theoretical studies

Neha Sharma, Aparna Shastri, Asim Kumar Das, B. N. Rajasekhar
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 144301 (2023)
https://doi.org/10.1063/5.0169630
Published: October 2023
View article titled, Conformational effects in the vibrational and electronic spectra of propionaldehyde: Experimental and theoretical studies
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Includes: Supplementary data
Journal Articles

Vibrationally resolved two-photon electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy with two-photon excitation

Maximiliane Horz, Hafiz M. A. Masood, Hendrik Brunst, Javier Cerezo, David Picconi, Hannah Vormann, Madhava Shyam Niraghatam, Luuk J. G. W. van Wilderen, Jens Bredenbeck, Fabrizio Santoro, Irene Burghardt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 064201 (2023)
https://doi.org/10.1063/5.0132608
Published: February 2023
View article titled, Vibrationally resolved two-photon electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy with two-photon excitation
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Includes: Supplementary data
Journal Articles

Macroscopic quantum electrodynamics approach to multichromophoric excitation energy transfer. II. Polariton-mediated population dynamics in a dimer system

Yi-Ting Chuang, Siwei Wang, Liang-Yan Hsu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 234109 (2022)
https://doi.org/10.1063/5.0124843
Published: December 2022
View article titled, Macroscopic quantum electrodynamics approach to multichromophoric excitation energy transfer. II. Polariton-mediated population dynamics in a dimer system
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Journal Articles

Vibronic coupling in the ground and excited states of the imidazole radical cation

A. B. Trofimov, A. D. Skitnevskaya, E. K. Grigoricheva, E. V. Gromov, H. Köppel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 174309 (2022)
https://doi.org/10.1063/5.0118148
Published: November 2022
View article titled, Vibronic coupling in the ground and excited states of the imidazole radical cation
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Includes: Supplementary data
Journal Articles

Reinvestigation of the Herzberg-Lagerqvist-Malmberg transitions of C2 in vacuum ultraviolet region and the implications for astronomical observations

Tonghui Yin, Liying Ma, Min Cheng, Hong Gao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 164303 (2022)
https://doi.org/10.1063/5.0118185
Published: October 2022
View article titled, Reinvestigation of the Herzberg-Lagerqvist-Malmberg transitions of C<sub>2</sub> in vacuum ultraviolet region and the implications for astronomical observations
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Includes: Supplementary data
Journal Articles

Anti-Kasha emissions of single molecules in a plasmonic nanocavity

Hiroshi Imada, Miyabi Imai-Imada, Xingmei Ouyang, Atsuya Muranaka, Yousoo Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 104302 (2022)
https://doi.org/10.1063/5.0102087
Published: September 2022
View article titled, Anti-Kasha emissions of single molecules in a plasmonic nanocavity
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Journal Articles

Direct comparison of molecular-beam vs liquid-phase pump–probe and two-dimensional spectroscopy on the example of azulene

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Hans-Peter Solowan, Pavel Malý, Tobias Brixner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 044201 (2022)
https://doi.org/10.1063/5.0088365
Published: August 2022
View article titled, Direct comparison of molecular-beam vs liquid-phase pump–probe and two-dimensional spectroscopy on the example of azulene
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Includes: Supplementary data
Journal Articles

All-experimental analysis of doubly resonant sum-frequency generation spectra for Franck–Condon and Herzberg–Teller vibronic modes

Bertrand Busson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 204704 (2022)
https://doi.org/10.1063/5.0091374
Published: May 2022
View article titled, All-experimental analysis of doubly resonant sum-frequency generation spectra for Franck–Condon and Herzberg–Teller vibronic modes
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Journal Articles

Coupling, lifetimes, and “strong coupling” maps for single molecules at plasmonic interfaces

Monosij Mondal, Maicol A. Ochoa, Maxim Sukharev, Abraham Nitzan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 154303 (2022)
https://doi.org/10.1063/5.0077739
Published: April 2022
View article titled, Coupling, lifetimes, and “strong coupling” maps for single molecules at plasmonic interfaces
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Includes: Supplementary data
Journal Articles

Vibronic fingerprints in the luminescence of graphene quantum dots at cryogenic temperature

Thomas Liu, Baptiste Carles, Christine Elias, Claire Tonnelé, Daniel Medina-Lopez, Akimitsu Narita, Yannick Chassagneux, Christophe Voisin, David Beljonne, Stéphane Campidelli, Loïc Rondin, Jean-Sébastien Lauret
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 104302 (2022)
https://doi.org/10.1063/5.0083282
Published: March 2022
View article titled, Vibronic fingerprints in the luminescence of graphene quantum dots at cryogenic temperature
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Includes: Supplementary data
Journal Articles

High-resolution vibronic spectroscopy of a single molecule embedded in a crystal

Johannes Zirkelbach, Masoud Mirzaei, Irena Deperasińska, Boleslaw Kozankiewicz, Burak Gurlek, Alexey Shkarin, Tobias Utikal, Stephan Götzinger, Vahid Sandoghdar
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 104301 (2022)
https://doi.org/10.1063/5.0081297
Published: March 2022
View article titled, High-resolution vibronic spectroscopy of a single molecule embedded in a crystal
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Includes: Supplementary data