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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

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

Journal Articles

Oligoyne bridges enable strong through-bond coupling and efficient triplet transfer from CdSe QD trap excitons for photon upconversion

Tsumugi Miyashita, Sheng He, Paulina Jaimes, Alexey L. Kaledin, Maria Fumanal, Tianquan Lian, Ming Lee Tang

J. Chem. Phys. 161, 094707 (2024)

https://doi.org/10.1063/5.0223478

Published: September 2024

View article titled, Oligoyne bridges enable strong through-bond coupling and efficient triplet transfer from CdSe QD trap excitons for photon upconversion

Journal Articles

Interplay of coulomb and exciton–phonon coupling controls singlet fission dynamics in two pentacene polymorphs

Dylan H. Arias, Galit Cohen, Niels H. Damrauer, Sivan Refaely-Abramson, Justin C. Johnson

J. Chem. Phys. 161, 091101 (2024)

https://doi.org/10.1063/5.0222551

Published: September 2024

View article titled, Interplay of coulomb and exciton–phonon coupling controls singlet fission dynamics in two pentacene polymorphs

Journal Articles

Non-adiabatic dynamics of photoexcited cyclobutanone: Predicting structural measurements from trajectory surface hopping with XMS-CASPT2 simulations

Patricia Vindel-Zandbergen, Jesús González-Vázquez

J. Chem. Phys. 161, 024104 (2024)

https://doi.org/10.1063/5.0203722

Published: July 2024

View article titled, Non-adiabatic dynamics of photoexcited cyclobutanone: Predicting structural measurements from trajectory surface hopping with XMS-CASPT2 simulations

Journal Articles

Cross-correlated relaxation in the NMR of near-equivalent spin pairs: Longitudinal relaxation and long-lived singlet order

James W. Whipham, Mohamed Sabba, Laurynas Dagys, Gamal Moustafa, Christian Bengs, Malcolm H. Levitt

J. Chem. Phys. 161, 014112 (2024)

https://doi.org/10.1063/5.0213997

Published: July 2024

View article titled, Cross-correlated relaxation in the NMR of near-equivalent spin pairs: Longitudinal relaxation and long-lived singlet order

Journal Articles

Analytical model for spin dynamics in radical pairs under the spin-locking condition

T. Yago

J. Chem. Phys. 160, 244701 (2024)

https://doi.org/10.1063/5.0210982

Published: June 2024

View article titled, Analytical model for spin dynamics in radical pairs under the spin-locking condition

Journal Articles

Dynamics of reduced perylene bisimide cyclophane redox species by ultrafast spectroelectrochemistry

Rebecca Fröhlich, Jessica Rühe, Michael Moos, Laura Kontschak, Patrik Ehrmann, Frank Würthner, Christoph Lambert, Tobias Brixner

J. Chem. Phys. 160, 234201 (2024)

https://doi.org/10.1063/5.0210490

Published: June 2024

View article titled, Dynamics of reduced perylene bisimide cyclophane redox species by ultrafast spectroelectrochemistry

Journal Articles

Exploring the photochemistry of OAlOH: Photodissociation pathways and electronic spectra

Tarek Trabelsi, Joseph S. Francisco

J. Chem. Phys. 160, 204304 (2024)

https://doi.org/10.1063/5.0207398

Published: May 2024

View article titled, Exploring the photochemistry of OAlOH: Photodissociation pathways and electronic spectra

Journal Articles

Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

Juliane H. Fuglsbjerg, Dániel Nagy, Hans Jørgen Aa. Jensen, Stephan P. A. Sauer

J. Chem. Phys. 160, 204102 (2024)

https://doi.org/10.1063/5.0197228

Published: May 2024

View article titled, Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

Journal Articles

Investigation of ultrafast intermediate states during singlet fission in lycopene H-aggregate using femtosecond stimulated Raman spectroscopy

Bo Peng, Ziyu Wang, Jiaming Jiang, Yifan Huang, Weimin Liu

J. Chem. Phys. 160, 194304 (2024)

https://doi.org/10.1063/5.0200802

Published: May 2024

View article titled, Investigation of ultrafast intermediate states during singlet fission in lycopene H-aggregate using femtosecond stimulated Raman spectroscopy

Includes: Supplementary data

Journal Articles

Prediction through quantum dynamics simulations: Photo-excited cyclobutanone

Olivia Bennett, Antonia Freibert, K. Eryn Spinlove, Graham A. Worth

J. Chem. Phys. 160, 174305 (2024)

https://doi.org/10.1063/5.0203654

Published: May 2024

View article titled, Prediction through quantum dynamics simulations: Photo-excited cyclobutanone

Includes: Supplementary data

Journal Articles

Ultrafast photochemistry and electron-diffraction spectra in n → (3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level

V. K. Jaiswal, F. Montorsi, F. Aleotti, F. Segatta, Daniel Keefer, Shaul Mukamel, A. Nenov, I. Conti, M. Garavelli

J. Chem. Phys. 160, 164316 (2024)

https://doi.org/10.1063/5.0203624

Published: April 2024

View article titled, Ultrafast photochemistry and electron-diffraction spectra in n → (3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level

Includes: Supplementary data

Journal Articles

Symmetry-breaking charge separation in a null-excitonic 3-dimensional rigid nonconjugated trimer

Kangwei Wang, Xingyu Chen, Shaoqian Peng, Guijie Liang, Jingwen Xu, Lei Zhang, Di Wu, Jianlong Xia

J. Chem. Phys. 160, 164719 (2024)

https://doi.org/10.1063/5.0195384

Published: April 2024

View article titled, Symmetry-breaking charge separation in a null-excitonic 3-dimensional rigid nonconjugated trimer

Includes: Supplementary data

Journal Articles

The photochemistry of Rydberg-excited cyclobutanone: Photoinduced processes and ground state dynamics

J. Eng, C. D. Rankine, T. J. Penfold

J. Chem. Phys. 160, 154301 (2024)

https://doi.org/10.1063/5.0203597

Published: April 2024

View article titled, The photochemistry of Rydberg-excited cyclobutanone: Photoinduced processes and ground state dynamics

Includes: Supplementary data

Journal Articles

Multiexcitonic and optically bright states in subunits of pentacene crystals: A hybrid DFT/MRCI and molecular mechanics study

Timo Schulz, Simon Hédé, Oliver Weingart, Christel M. Marian

J. Chem. Phys. 160, 144114 (2024)

https://doi.org/10.1063/5.0203006

Published: April 2024

View article titled, Multiexcitonic and optically bright states in subunits of pentacene crystals: A hybrid DFT/MRCI and molecular mechanics study

Includes: Supplementary data

Journal Articles

Ultrafast spectroscopy study of DNA photophysics after proflavine intercalation

Jie Zhou, Xueli Wang, Menghui Jia, Xiaoxiao He, Haifeng Pan, Jinquan Chen

J. Chem. Phys. 160, 124305 (2024)

https://doi.org/10.1063/5.0194608

Published: March 2024

View article titled, Ultrafast spectroscopy study of DNA photophysics after proflavine intercalation

Includes: Supplementary data

Journal Articles

A CASSCF/MRCI trajectory surface hopping simulation of the photochemical dynamics and the gas phase ultrafast electron diffraction patterns of cyclobutanone

Xincheng Miao, Kira Diemer, Roland Mitrić

J. Chem. Phys. 160, 124309 (2024)

https://doi.org/10.1063/5.0197768

Published: March 2024

View article titled, A CASSCF/MRCI trajectory surface hopping simulation of the photochemical dynamics and the gas phase ultrafast electron diffraction patterns of cyclobutanone

Includes: Supplementary data

Journal Articles

Photofragmentation of cyclobutanone at 200 nm: TDDFT vs CASSCF electron diffraction

Alberto Martín Santa Daría, Javier Hernández-Rodríguez, Lea M. Ibele, Sandra Gómez

J. Chem. Phys. 160, 114303 (2024)

https://doi.org/10.1063/5.0197895

Published: March 2024

View article titled, Photofragmentation of cyclobutanone at 200 nm: TDDFT vs CASSCF electron diffraction

Includes: Supplementary data

Journal Articles

Intermolecular donor–acceptor stacking to suppress triplet exciton diffusion for long-persistent organic room-temperature phosphorescence

Jiajia Ma, Jiawen Dou, Nuo Xu, Guo Wang, Yuai Duan, Yi Liao, Yuanping Yi, Hua Geng

J. Chem. Phys. 160, 084708 (2024)

https://doi.org/10.1063/5.0192376

Published: February 2024

View article titled, Intermolecular donor–acceptor stacking to suppress triplet exciton diffusion for long-persistent organic room-temperature phosphorescence

Includes: Supplementary data

Journal Articles

The energies and charge and spin distributions in the low-lying levels of singlet and triplet N₂V defects in diamond from direct variational calculations of the excited states

William C. Mackrodt, Alexander Platonenko, Fabien Pascale, Roberto Dovesi

J. Chem. Phys. 160, 034705 (2024)

https://doi.org/10.1063/5.0178893

Published: January 2024

View article titled, The energies and charge and spin distributions in the low-lying levels of singlet and triplet N<sub>2</sub>V defects in diamond from direct variational calculations of the excited states

NARROW

Topics

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

Oligoyne bridges enable strong through-bond coupling and efficient triplet transfer from CdSe QD trap excitons for photon upconversion

Interplay of coulomb and exciton–phonon coupling controls singlet fission dynamics in two pentacene polymorphs

Non-adiabatic dynamics of photoexcited cyclobutanone: Predicting structural measurements from trajectory surface hopping with XMS-CASPT2 simulations

Cross-correlated relaxation in the NMR of near-equivalent spin pairs: Longitudinal relaxation and long-lived singlet order

Analytical model for spin dynamics in radical pairs under the spin-locking condition

Dynamics of reduced perylene bisimide cyclophane redox species by ultrafast spectroelectrochemistry

Exploring the photochemistry of OAlOH: Photodissociation pathways and electronic spectra

Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

Investigation of ultrafast intermediate states during singlet fission in lycopene H-aggregate using femtosecond stimulated Raman spectroscopy

Prediction through quantum dynamics simulations: Photo-excited cyclobutanone

Ultrafast photochemistry and electron-diffraction spectra in n → (3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level

Symmetry-breaking charge separation in a null-excitonic 3-dimensional rigid nonconjugated trimer

The photochemistry of Rydberg-excited cyclobutanone: Photoinduced processes and ground state dynamics

Multiexcitonic and optically bright states in subunits of pentacene crystals: A hybrid DFT/MRCI and molecular mechanics study

Ultrafast spectroscopy study of DNA photophysics after proflavine intercalation

A CASSCF/MRCI trajectory surface hopping simulation of the photochemical dynamics and the gas phase ultrafast electron diffraction patterns of cyclobutanone

Photofragmentation of cyclobutanone at 200 nm: TDDFT vs CASSCF electron diffraction

Intermolecular donor–acceptor stacking to suppress triplet exciton diffusion for long-persistent organic room-temperature phosphorescence

The energies and charge and spin distributions in the low-lying levels of singlet and triplet N₂V defects in diamond from direct variational calculations of the excited states

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