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Journal Articles

Helium roaming in excess electrons in C60F60 as dynamic quasi-Matryoshka dolls

Yang Liu, Shanshan Feng, Yuxiang Bu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 154302 (2024)
https://doi.org/10.1063/5.0224890
Published: October 2024
View article titled, Helium roaming in excess electrons in C<sub>60</sub>F<sub>60</sub> as dynamic quasi-Matryoshka dolls
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Journal Articles

Spin relaxation dynamics with a continuous spin environment: The dissipaton equation of motion approach

Wenxiang Ying, Yu Su, Zi-Hao Chen, Yao Wang, Pengfei Huo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144112 (2024)
https://doi.org/10.1063/5.0225734
Published: October 2024
View article titled, Spin relaxation dynamics with a continuous spin environment: The dissipaton equation of motion approach
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Journal Articles

The influence of spin–spin interaction on high partial wave Feshbach resonance in ultracold 23 Na - 87 Rb system

Bo-Wen Si, Jing-Lun Li, Gao-Ren Wang, Shu-Lin Cong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104305 (2024)
https://doi.org/10.1063/5.0221398
Published: September 2024
View article titled, The influence of spin–spin interaction on high partial wave Feshbach resonance in ultracold <sup> 23 </sup>Na -<sup> 87 </sup>Rb system
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Journal Articles

A DFT/MRCI Hamiltonian parameterized using only ab initio data: I. valence excited states

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Teagan Shane Costain, Victoria Ogden, Simon P. Neville, Michael S. Schuurman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224106 (2024)
https://doi.org/10.1063/5.0210897
Published: June 2024
View article titled, A DFT/MRCI Hamiltonian parameterized using only <em>ab initio</em> data: I. valence excited states
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Journal Articles

Collective long-lived zero-quantum coherences in aliphatic chains

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Kirill F. Sheberstov, Anna Sonnefeld, Geoffrey Bodenhausen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144308 (2024)
https://doi.org/10.1063/5.0196808
Published: April 2024
View article titled, Collective long-lived zero-quantum coherences in aliphatic chains
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Journal Articles

Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations

Patrick R. Batista, Lucas C. Ducati, Jochen Autschbach
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114307 (2024)
https://doi.org/10.1063/5.0196853
Published: March 2024
View article titled, Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by <em>ab initio</em> molecular dynamics and two- vs four-component density functional NMR calculations
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Includes: Supplementary data
Journal Articles

Computing the frequency-dependent NMR relaxation of 1H nuclei in liquid water

Editor’s Pick
Dietmar Paschek, Johanna Busch, Eduard Mock, Ralf Ludwig, Anne Strate
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 074102 (2024)
https://doi.org/10.1063/5.0191052
Published: February 2024
View article titled, Computing the frequency-dependent NMR relaxation of <sup>1</sup>H nuclei in liquid water
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Journal Articles

On the performance of HRPA(D) for NMR spin–spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds

Louise Møller Jessen, Stephan P. A. Sauer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064102 (2024)
https://doi.org/10.1063/5.0189932
Published: February 2024
View article titled, On the performance of HRPA(D) for NMR spin–spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds
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Includes: Supplementary data
Journal Articles

Estimation of Heisenberg exchange interaction in rigid photoexcited chromophore–radical compound by transient EPR

Yuri E. Kandrashkin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 044306 (2024)
https://doi.org/10.1063/5.0188404
Published: January 2024
View article titled, Estimation of Heisenberg exchange interaction in rigid photoexcited chromophore–radical compound by transient EPR
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Journal Articles

NMR spectroscopy of a 18O-labeled rhodium paddlewheel complex: Isotope shifts, 103Rh–103Rh spin–spin coupling, and 103Rh singlet NMR

Harry Harbor-Collins, Mohamed Sabba, Christian Bengs, Gamal Moustafa, Markus Leutzsch, Malcolm H. Levitt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 014305 (2024)
https://doi.org/10.1063/5.0182233
Published: January 2024
View article titled, NMR spectroscopy of a <sup>18</sup>O-labeled rhodium paddlewheel complex: Isotope shifts, <sup>103</sup>Rh–<sup>103</sup>Rh spin–spin coupling, and <sup>103</sup>Rh singlet NMR
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Includes: Supplementary data
Journal Articles

Spin singlet pairing of bismuth in titania

Editor’s Pick
Jing Chang, Haoxiang Chen, Peng Gao, Ji Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174709 (2023)
https://doi.org/10.1063/5.0176355
Published: November 2023
View article titled, Spin singlet pairing of bismuth in titania
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Includes: Supplementary data
Journal Articles

Coherent two-dimensional THz magnetic resonance spectroscopies for molecular magnets: Analysis of Dzyaloshinskii–Moriya interaction

Jiaji Zhang, Yoshitaka Tanimura
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014102 (2023)
https://doi.org/10.1063/5.0156264
Published: July 2023
View article titled, Coherent two-dimensional THz magnetic resonance spectroscopies for molecular magnets: Analysis of Dzyaloshinskii–Moriya interaction
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Journal Articles

Pulse sequences for manipulating the spin states of molecular radical-pair-based electron spin qubit systems for quantum information applications

Gediminas J. Pazera, Matthew D. Krzyaniak, Michael R. Wasielewski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204118 (2023)
https://doi.org/10.1063/5.0145278
Published: May 2023
View article titled, Pulse sequences for manipulating the spin states of molecular radical-pair-based electron spin qubit systems for quantum information applications
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Journal Articles

Spin polarization effects in trigonal mixed-valence complexes exhibiting double exchange supported by external spin-cores

Andrew Palii, Denis Korchagin, Ksenya Kondrina, Sergey Aldoshin, Shmuel Zilberg, Boris Tsukerblat
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 194303 (2023)
https://doi.org/10.1063/5.0147019
Published: May 2023
View article titled, Spin polarization effects in trigonal mixed-valence complexes exhibiting double exchange supported by external spin-cores
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Journal Articles

Scalar Breit interaction for molecular calculations

Shichao Sun, Jordan Ehrman, Tianyuan Zhang, Qiming Sun, Kenneth G. Dyall, Xiaosong Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 171101 (2023)
https://doi.org/10.1063/5.0144359
Published: May 2023
View article titled, Scalar Breit interaction for molecular calculations
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Journal Articles

Indirect nuclear spin–spin couplings with third-order contributions added to the SOPPA method

Javier Sanz Rodrigo, Andreas Erbs Hillers-Bendtsen, Frederik Ø. Kjeldal, Nicolai M. Høyer, Kurt V. Mikkelsen, Stephan P. A. Sauer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124118 (2023)
https://doi.org/10.1063/5.0140117
Published: March 2023
View article titled, Indirect nuclear spin–spin couplings with third-order contributions added to the SOPPA method
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Journal Articles

The BKT transition and its dynamics in a spin fluid

Thomas Bissinger, Matthias Fuchs
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044902 (2023)
https://doi.org/10.1063/5.0129663
Published: January 2023
View article titled, The BKT transition and its dynamics in a spin fluid
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Journal Articles

Hierarchical equations of motion approach for accurate characterization of spin excitations in quantum impurity systems

Daochi Zhang, Lijun Zuo, Lyuzhou Ye, Zi-Hao Chen, Yao Wang, Rui-Xue Xu, Xiao Zheng, YiJing Yan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 014106 (2023)
https://doi.org/10.1063/5.0131739
Published: January 2023
View article titled, Hierarchical equations of motion approach for accurate characterization of spin excitations in quantum impurity systems
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Journal Articles

Numerical computation of the equilibrium-reduced density matrix for strongly coupled open quantum systems

Tyler Chen, Yu-Chen Cheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 064106 (2022)
https://doi.org/10.1063/5.0099761
Published: August 2022
View article titled, Numerical computation of the equilibrium-reduced density matrix for strongly coupled open quantum systems
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Journal Articles

Relativistic and QED corrections to one-bond indirect nuclear spin–spin couplings in X 2 2 + and X 3 2 + ions (X = Zn, Cd, Hg)

Mariano T. Colombo Jofré, Karol Kozioł, I. Agustín Aucar, Konstantin Gaul, Robert Berger, Gustavo A. Aucar
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 064103 (2022)
https://doi.org/10.1063/5.0095586
Published: August 2022
View article titled, Relativistic and QED corrections to one-bond indirect nuclear spin–spin couplings in X 2 2 + and X 3 2 + ions (<em>X</em> = Zn, Cd, Hg)
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Includes: Supplementary data