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Journal Articles

Patterns in two-dimensional spectra can identify broken rovibrational selection rules

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Trinity G. Smith, Keeyoon Sung, Peter C. Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194202 (2025)
https://doi.org/10.1063/5.0267698
Published: May 2025
View articletitled, Patterns in two-dimensional spectra can identify broken rovibrational selection rules
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Journal Articles

Spin dynamics of thiophene-fused π-systems with delayed emission

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Hideto Matsuoka, Kazuki Shichida, Koki Tachibana, Hideji Osuga
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094301 (2025)
https://doi.org/10.1063/5.0246271
Published: March 2025
View articletitled, Spin dynamics of thiophene-fused π-systems with delayed emission
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Journal Articles

Analytic calculation of transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach

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Tamoghna Mukhopadhyay, Sudipta Chakraborty, Somesh Chamoli, Malaya K. Nayak, Achintya Kumar Dutta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054115 (2025)
https://doi.org/10.1063/5.0229955
Published: February 2025
View articletitled, Analytic calculation of transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach
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Journal Articles

Electronic structures and spin frustration in Ln3O (Ln = Ce, Sm, Gd) neutrals and anions determined by anion photoelectron spectroscopy

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Caleb D. Huizenga, Shivangi Vaish, Lee M. Thompson, Caroline Chick Jarrold
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054301 (2025)
https://doi.org/10.1063/5.0249692
Published: February 2025
View articletitled, Electronic structures and spin frustration in Ln3O (Ln = Ce, Sm, Gd) neutrals and anions determined by anion photoelectron spectroscopy
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Journal Articles

The role of spin diffusion in endogenous metal ions DNP

Open Access
Ilia B. Moroz, Daniel Jardón-Álvarez, Michal Leskes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024201 (2025)
https://doi.org/10.1063/5.0238111
Published: January 2025
View articletitled, The role of spin diffusion in endogenous metal ions DNP
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Journal Articles

Rotational spectrum, structure, and quadrupole coupling of cyclopropylchloromethyldifluorosilane

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Alexander R. Davies, Abanob G. Hanna, Alma Lutas, Gamil A. Guirgis, G. S. Grubbs, II
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164309 (2024)
https://doi.org/10.1063/5.0203016
Published: April 2024
View articletitled, Rotational spectrum, structure, and quadrupole coupling of cyclopropylchloromethyldifluorosilane
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Includes: Supplementary data
Journal Articles

Observation of Renner–Teller and predissociation coupled vibronic intensity borrowing in dissociative electron attachment to OCS

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Narayan Kundu, Dhananjay Nandi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114315 (2024)
https://doi.org/10.1063/5.0188833
Published: March 2024
View articletitled, Observation of Renner–Teller and predissociation coupled vibronic intensity borrowing in dissociative electron attachment to OCS
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Includes: Supplementary data
Journal Articles

The overlooked role of excited anion states in NiO2− photodetachment

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C. Annie Hart, Anthony W. Schlimgen, Diep Bich Dao, Kade Head-Marsden, Richard Mabbs
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 044304 (2024)
https://doi.org/10.1063/5.0188066
Published: January 2024
View articletitled, The overlooked role of excited anion states in NiO2− photodetachment
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Includes: Supplementary data
Journal Articles

Electron impact electronic excitation of benzene: Theory and experiment

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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 articletitled, Electron impact electronic excitation of benzene: Theory and experiment
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Journal Articles

On the electronic structure and spin–orbit coupling of BiB from photoelectron imaging of cryogenically-cooled BiB− anion

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Han-Wen Gao, Hyun Wook Choi, Jie Hui, Wei-Jia Chen, G. Stephen Kocheril, Lai-Sheng Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114301 (2023)
https://doi.org/10.1063/5.0170325
Published: September 2023
View articletitled, On the electronic structure and spin–orbit coupling of BiB from photoelectron imaging of cryogenically-cooled BiB− anion
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Journal Articles

Charge transfer transitions of the O 2 + –Ar and O 2 + –N2 complexes

Open Access
Katherine J. Catani, Nastasia I. Bartlett, Michael S. Scholz, Giel Muller, Peter R. Taylor, Evan J. Bieske
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024308 (2023)
https://doi.org/10.1063/5.0152570
Published: July 2023
View articletitled, Charge transfer transitions of the O 2 + –Ar and O 2 + –N2 complexes
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Includes: Supplementary data
Journal Articles

Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics

Open Access
Nicolás Foglia, Bernardo De Souza, Dimitrios Maganas, Frank Neese
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 154108 (2023)
https://doi.org/10.1063/5.0144845
Published: April 2023
View articletitled, Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics
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Includes: Supplementary data
Journal Articles

Prediction of new spin-forbidden transitions in the N2 molecule—the electric dipole A′5Σg+ → A3Σu+ and magnetic dipole a′1Σu−← A3Σu+ transitions

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Boris Minaev, Ramon S. da Silva, Olexander Panchenko, Hans Ågren
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 084304 (2023)
https://doi.org/10.1063/5.0136465
Published: February 2023
View articletitled, Prediction of new spin-forbidden transitions in the N2 molecule—the electric dipole A′5Σg+ → A3Σu+ and magnetic dipole a′1Σu−← A3Σu+ transitions
Open the PDF for Prediction of new spin-forbidden transitions in the N2 molecule—the electric dipole A′5Σg+ → A3Σu+ and magnetic dipole a′1Σu−← A3Σu+ transitions in another window
Journal Articles

Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin–orbit coupling effects

Open Access
Nicolás O. Foglia, Dimitrios Maganas, Frank Neese
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 084120 (2022)
https://doi.org/10.1063/5.0094709
Published: August 2022
View articletitled, Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin–orbit coupling effects
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Includes: Supplementary data
Journal Articles

The nuclear-spin-forbidden rovibrational transitions of water from first principles

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Andrey Yachmenev, Guang Yang, Emil Zak, Sergei Yurchenko, Jochen Küpper
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 204307 (2022)
https://doi.org/10.1063/5.0090771
Published: May 2022
View articletitled, The nuclear-spin-forbidden rovibrational transitions of water from first principles
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Journal Articles

Observation of a four-spin solid effect

Open Access
Kong Ooi Tan, Robert G. Griffin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 174201 (2022)
https://doi.org/10.1063/5.0091663
Published: May 2022
View articletitled, Observation of a four-spin solid effect
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Journal Articles

Temperature dependence of Fano resonances in CrPS4

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Maurizio Riesner, Rachel Fainblat, Adam K. Budniak, Yaron Amouyal, Efrat Lifshitz, Gerd Bacher
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 054707 (2022)
https://doi.org/10.1063/5.0079298
Published: February 2022
View articletitled, Temperature dependence of Fano resonances in CrPS4
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Includes: Supplementary data
Journal Articles

Accurate prediction and measurement of vibronic branching ratios for laser cooling linear polyatomic molecules

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Chaoqun Zhang, Benjamin L. Augenbraun, Zack D. Lasner, Nathaniel B. Vilas, John M. Doyle, Lan Cheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 091101 (2021)
https://doi.org/10.1063/5.0063611
Published: September 2021
View articletitled, Accurate prediction and measurement of vibronic branching ratios for laser cooling linear polyatomic molecules
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Includes: Supplementary data
Journal Articles

Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities

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Julien Guthmuller
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 084107 (2021)
https://doi.org/10.1063/5.0057731
Published: August 2021
View articletitled, Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities
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Includes: Supplementary data
Journal Articles

Electric quadrupole transitions in carbon dioxide

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Andrey Yachmenev, Alain Campargue, Sergei N. Yurchenko, Jochen Küpper, Jonathan Tennyson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 211104 (2021)
https://doi.org/10.1063/5.0053279
Published: June 2021
View articletitled, Electric quadrupole transitions in carbon dioxide
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Includes: Supplementary data