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Journal Articles

Computational investigation of structural, electronic, and spectroscopic properties of Ni and Zn metalloporphyrins with varying anchoring groups

Open Access
Beenish Bashir, Maha M. Alotaibi, Andre Z. Clayborne
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 134305 (2024)
https://doi.org/10.1063/5.0191858
Published: April 2024
View articletitled, Computational investigation of structural, electronic, and spectroscopic properties of Ni and Zn metalloporphyrins with varying anchoring groups
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Includes: Supplementary data
Journal Articles

The low-lying electronic states and ultrafast relaxation dynamics of the monomers and J-aggregates of meso-tetrakis (4-sulfonatophenyl)-porphyrins

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Hui Fang, Michael J. Wilhelm, Danielle L. Kuhn, Zachary Zander, Hai-Lung Dai, George A. Petersson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 154302 (2023)
https://doi.org/10.1063/5.0174368
Published: October 2023
View articletitled, The low-lying electronic states and ultrafast relaxation dynamics of the monomers and J-aggregates of meso-tetrakis (4-sulfonatophenyl)-porphyrins
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Journal Articles

Near-infrared absorption of fused core-modified expanded porphyrins for dye-sensitized solar cells

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María Isabel Menéndez, Nicolas Montenegro-Pohlhammer, Ricardo Pino-Rios, Rodrigo Urzúa-Leiva, Simone Morales-Lovera, Merlys Borges-Martínez, Kevin Granados-Tavera, Ramón López, Gloria Cárdenas-Jirón
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164305 (2023)
https://doi.org/10.1063/5.0143835
Published: April 2023
View articletitled, Near-infrared absorption of fused core-modified expanded porphyrins for dye-sensitized solar cells
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Includes: Supplementary data
Journal Articles

Silver nanostructure-modified graphite electrode for in-operando SERRS investigation of iron porphyrins during high-potential electrocatalysis

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Samir Chattopadhyay, Soumya Samanta, Ankita Sarkar, Aishik Bhattacharya, Suman Patra, Abhishek Dey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044201 (2023)
https://doi.org/10.1063/5.0136333
Published: January 2023
View articletitled, Silver nanostructure-modified graphite electrode for in-operando SERRS investigation of iron porphyrins during high-potential electrocatalysis
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Includes: Supplementary data
Journal Articles

The many-body electronic interactions of Fe(II)–porphyrin

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A. E. Rask, P. M. Zimmerman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 094110 (2022)
https://doi.org/10.1063/5.0079310
Published: March 2022
View articletitled, The many-body electronic interactions of Fe(II)–porphyrin
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Includes: Supplementary data
Journal Articles

Accuracy of the distinguishable cluster approximation for triple excitations for open-shell molecules and excited states

Open Access
Thomas Schraivogel, Daniel Kats
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 064101 (2021)
https://doi.org/10.1063/5.0059181
Published: August 2021
View articletitled, Accuracy of the distinguishable cluster approximation for triple excitations for open-shell molecules and excited states
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Includes: Supplementary data
Journal Articles

Efficient multireference perturbation theory without high-order reduced density matrices

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Nick S. Blunt, Ankit Mahajan, Sandeep Sharma
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 164120 (2020)
https://doi.org/10.1063/5.0023353
Published: October 2020
View articletitled, Efficient multireference perturbation theory without high-order reduced density matrices
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Includes: Supplementary data
Journal Articles

Hydrogenation of pyrrole: Infrared spectra of the 2,3-dihydropyrrol-2-yl and 2,3-dihydropyrrol-3-yl radicals isolated in solid para-hydrogen

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Jay C. Amicangelo, Yuan-Pern Lee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 164302 (2020)
https://doi.org/10.1063/5.0024495
Published: October 2020
View articletitled, Hydrogenation of pyrrole: Infrared spectra of the 2,3-dihydropyrrol-2-yl and 2,3-dihydropyrrol-3-yl radicals isolated in solid para-hydrogen
Open the PDF for Hydrogenation of pyrrole: Infrared spectra of the 2,3-dihydropyrrol-2-yl and 2,3-dihydropyrrol-3-yl radicals isolated in solid para-hydrogen in another window
Includes: Supplementary data
Journal Articles

Giant magnetic field effects in donor–acceptor triads: On the charge separation and recombination dynamics in triarylamine–naphthalenediimide triads with bis-diyprrinato-palladium(II), porphodimethenato-palladium(II), and palladium(II)–porphyrin photosensitizers

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Stefan Riese, Jessica S. Brand, David Mims, Marco Holzapfel, Nikita N. Lukzen, Ulrich E. Steiner, Christoph Lambert
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 054306 (2020)
https://doi.org/10.1063/5.0013941
Published: August 2020
View articletitled, Giant magnetic field effects in donor–acceptor triads: On the charge separation and recombination dynamics in triarylamine–naphthalenediimide triads with bis-diyprrinato-palladium(II), porphodimethenato-palladium(II), and palladium(II)–porphyrin photosensitizers
Open the PDF for Giant magnetic field effects in donor–acceptor triads: On the charge separation and recombination dynamics in triarylamine–naphthalenediimide triads with bis-diyprrinato-palladium(II), porphodimethenato-palladium(II), and palladium(II)–porphyrin photosensitizers in another window
Includes: Supplementary data
Journal Articles

Ultrathin porphyrin and tetra-indole covalent organic frameworks for organic electronics applications

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Orestis George Ziogos, Itsaso Blanco, Jochen Blumberger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 044702 (2020)
https://doi.org/10.1063/5.0010164
Published: July 2020
View articletitled, Ultrathin porphyrin and tetra-indole covalent organic frameworks for organic electronics applications
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Journal Articles

Elucidating the effect of the ionic liquid type and alkyl chain length on the stability of ionic liquid–iron porphyrin complexes

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Atiya Banerjee, Jindal K. Shah
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 034306 (2020)
https://doi.org/10.1063/5.0007815
Published: July 2020
View articletitled, Elucidating the effect of the ionic liquid type and alkyl chain length on the stability of ionic liquid–iron porphyrin complexes
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Includes: Supplementary data
Journal Articles

Exact semi-classical light–matter interaction operator applied to two-photon processes with strong relativistic effects

Open Access
Mickaël G. Delcey, Rafael Carvalho Couto, Lasse Kragh Sørensen, Ignacio Fdez. Galván, Meiyuan Guo, Roland Lindh, Marcus Lundberg
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 024114 (2020)
https://doi.org/10.1063/5.0007833
Published: July 2020
View articletitled, Exact semi-classical light–matter interaction operator applied to two-photon processes with strong relativistic effects
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Includes: Supplementary data
Journal Articles

Influence of acetic acid on the photocatalytic activity of photosensitiser–amphiphilic polymer complexes in the oxidation reaction of tryptophan

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V. V. Kardumyan, N. A. Aksenova, N. N. Glagolev, P. S. Timashev, A. B. Solovieva
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 194901 (2020)
https://doi.org/10.1063/5.0007362
Published: May 2020
View articletitled, Influence of acetic acid on the photocatalytic activity of photosensitiser–amphiphilic polymer complexes in the oxidation reaction of tryptophan
Open the PDF for Influence of acetic acid on the photocatalytic activity of photosensitiser–amphiphilic polymer complexes in the oxidation reaction of tryptophan in another window
Journal Articles

Action spectroscopy of spin forbidden states in the gas phase: A powerful probe for large non-luminescent molecules

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F. Grollau, C. Pothier, M. A. Gaveau, M. Briant, N. Shafizadeh, B. Soep
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 144306 (2020)
https://doi.org/10.1063/5.0002890
Published: April 2020
View articletitled, Action spectroscopy of spin forbidden states in the gas phase: A powerful probe for large non-luminescent molecules
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Journal Articles

Comprehensive investigation of the triplet state electronic structure of free-base 5,10,15,20-tetrakis(4-sulfonatophenyl)porphyrin by a combined advanced EPR and theoretical approach

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Antonio Barbon, Maria Giulia Dal Farra, Susanna Ciuti, Marco Albertini, Luca Bolzonello, Laura Orian, Marilena Di Valentin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 034201 (2020)
https://doi.org/10.1063/1.5131753
Published: January 2020
View articletitled, Comprehensive investigation of the triplet state electronic structure of free-base 5,10,15,20-tetrakis(4-sulfonatophenyl)porphyrin by a combined advanced EPR and theoretical approach
Open the PDF for Comprehensive investigation of the triplet state electronic structure of free-base 5,10,15,20-tetrakis(4-sulfonatophenyl)porphyrin by a combined advanced EPR and theoretical approach in another window
Includes: Supplementary data
Journal Articles

An accelerated linear method for optimizing non-linear wavefunctions in variational Monte Carlo

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Iliya Sabzevari, Ankit Mahajan, Sandeep Sharma
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 024111 (2020)
https://doi.org/10.1063/1.5125803
Published: January 2020
View articletitled, An accelerated linear method for optimizing non-linear wavefunctions in variational Monte Carlo
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Journal Articles

Electron spin polarization in an Al(III) porphyrin complex with an axially bound nitroxide radical

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Prashanth K. Poddutoori, Yuri E. Kandrashkin, Paul Karr, Art van der Est
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 204303 (2019)
https://doi.org/10.1063/1.5127760
Published: November 2019
View articletitled, Electron spin polarization in an Al(III) porphyrin complex with an axially bound nitroxide radical
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Journal Articles

Electron transfer in photoexcited pyrrole dimers

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Simon P. Neville, Adam Mirmiran, Graham A. Worth, Michael S. Schuurman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 164304 (2019)
https://doi.org/10.1063/1.5120006
Published: October 2019
View articletitled, Electron transfer in photoexcited pyrrole dimers
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Includes: Supplementary data
Journal Articles

On the spectral profile change in the Q band absorption spectra of metalloporphyrins (Mg, Zn, and Pd): A first-principles study

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Yafu Pan, Li Li, Feifei Qiu, Yong Wei, Weijie Hua, Guangjun Tian
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 164308 (2019)
https://doi.org/10.1063/1.5090964
Published: April 2019
View articletitled, On the spectral profile change in the Q band absorption spectra of metalloporphyrins (Mg, Zn, and Pd): A first-principles study
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Journal Articles

Fragmentation and slow autoneutralization of isolated negative molecular ions of phthalocyanine and tetraphenylporphyrin

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Rustem V. Khatymov, Mars V. Muftakhov, Renat F. Tuktarov, Oleg A. Raitman, Alexander V. Shokurov, Evgeniy Yu. Pankratyev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 134301 (2019)
https://doi.org/10.1063/1.5087182
Published: April 2019
View articletitled, Fragmentation and slow autoneutralization of isolated negative molecular ions of phthalocyanine and tetraphenylporphyrin
Open the PDF for Fragmentation and slow autoneutralization of isolated negative molecular ions of phthalocyanine and tetraphenylporphyrin in another window
Includes: Supplementary data