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Journal Articles

Molecular engineering charge transfer and triplet exciton formation in donor–acceptor cocrystals

Malik L. Williams, Jonathan R. Palmer, Samuel B. Tyndall, Yizhe Chen, Ryan M. Young, Antonio J. Garzon-Ramirez, Roel Tempelaar, Michael R. Wasielewski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024505 (2025)
https://doi.org/10.1063/5.0243900
Published: January 2025
View article titled, Molecular engineering charge transfer and triplet exciton formation in donor–acceptor cocrystals
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Journal Articles

Amorphous-dominated MgO hollow spheres enhanced fluoride adsorption: Mechanism analysis and machine learning prediction

Lin Fan, Dexi Wang, Honglei Yu, Jinyuan Guo, Yan He
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014702 (2025)
https://doi.org/10.1063/5.0246431
Published: January 2025
View article titled, Amorphous-dominated MgO hollow spheres enhanced fluoride adsorption: Mechanism analysis and machine learning prediction
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Journal Articles

The contribution of methyl groups to electron spin decoherence of nitroxides in glassy matrices

Samuel M. Jahn, Rachelle K. Stowell, Stefan Stoll
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174119 (2024)
https://doi.org/10.1063/5.0240801
Published: November 2024
View article titled, The contribution of methyl groups to electron spin decoherence of nitroxides in glassy matrices
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Journal Articles

Molecular donor–acceptor linked systems as models for examining their interactions in excited states

Hiroshi Imahori, Midori Akiyama
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 080901 (2024)
https://doi.org/10.1063/5.0222310
Published: August 2024
View article titled, Molecular donor–acceptor linked systems as models for examining their interactions in excited states
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Journal Articles

First-principles investigation of positively charged and neutral oxygen vacancies in amorphous silica

Yuqi Wang, Yaolin Zhao, Zhongcun Chen, Ziqi Jia, Dayin Tong, Shaowei Nie, Zitong Han
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034705 (2024)
https://doi.org/10.1063/5.0206938
Published: July 2024
View article titled, First-principles investigation of positively charged and neutral oxygen vacancies in amorphous silica
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Journal Articles

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

T. Yago
Journal: The Journal of Chemical Physics
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
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Journal Articles

Onset of spin entanglement in doped carbon nanotubes studied by EPR

Andreas Sperlich, Klaus H. Eckstein, Florian Oberndorfer, Bernd K. Sturdza, Michael Auth, Vladimir Dyakonov, Roland Mitric, Tobias Hertel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234702 (2024)
https://doi.org/10.1063/5.0207502
Published: June 2024
View article titled, Onset of spin entanglement in doped carbon nanotubes studied by EPR
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Journal Articles

Rapid simulation of two-dimensional spectra with correlated anisotropic dimensions

Deepansh J. Srivastava, Jay H. Baltisberger, Philip J. Grandinetti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 134104 (2024)
https://doi.org/10.1063/5.0200042
Published: April 2024
View article titled, Rapid simulation of two-dimensional spectra with correlated anisotropic dimensions
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Includes: Supplementary data
Journal Articles

The conductivity of Nb2O5 enhanced by the triple effect of fluorine doping, oxygen vacancy, and carbon modification for improving the lithium storage performance

Yuda Lin, Yiheng Chen, Liting Qiu, Shenghui Zheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094708 (2024)
https://doi.org/10.1063/5.0193437
Published: March 2024
View article titled, The conductivity of Nb<sub>2</sub>O<sub>5</sub> enhanced by the triple effect of fluorine doping, oxygen vacancy, and carbon modification for improving the lithium storage performance
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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

Low-temperature trapping of N2 reduction reaction intermediates in nitrogenase MoFe protein–CdS quantum dot complexes

Lauren M. Pellows, Gregory E. Vansuch, Bryant Chica, Zhi-Yong Yang, Jesse L. Ruzicka, Mark A. Willis, Andrew Clinger, Katherine A. Brown, Lance C. Seefeldt, John W. Peters, Gordana Dukovic, David W. Mulder, Paul W. King
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 235102 (2023)
https://doi.org/10.1063/5.0170405
Published: December 2023
View article titled, Low-temperature trapping of N<sub>2</sub> reduction reaction intermediates in nitrogenase MoFe protein–CdS quantum dot complexes
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Includes: Supplementary data
Journal Articles

Erratum: “Mechanistic origins of methyl-driven Overhauser DNP” [J. Chem. Phys. 158, 154201 (2023)]

Frédéric A. Perras, Yoh Matsuki, Scott A. Southern, Thierry Dubroca, Dragos F. Flesariu, Johan Van Tol, Christos P. Constantinides, Panayiotis A. Koutentis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 209901 (2023)
https://doi.org/10.1063/5.0185520
Published: November 2023
View article titled, Erratum: “Mechanistic origins of methyl-driven Overhauser DNP” [J. Chem. Phys. 158, 154201 (2023)]
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Journal Articles

Conditions for EPR detection of chirality-induced spin selectivity in spin-polarized radical pairs in isotropic solution

Yi Ren, P. J. Hore
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 145104 (2023)
https://doi.org/10.1063/5.0171700
Published: October 2023
View article titled, Conditions for EPR detection of chirality-induced spin selectivity in spin-polarized radical pairs in isotropic solution
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Journal Articles

On the specialization of Gaussian basis sets for core-dependent properties

Robbie T. Ireland, Laura K. McKemmish
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 064102 (2023)
https://doi.org/10.1063/5.0159119
Published: August 2023
View article titled, On the specialization of Gaussian basis sets for core-dependent properties
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Includes: Supplementary data
Journal Articles

A relativistic configuration interaction method with general expansions and initial applications to electronic g-factors

Andreas Nyvang, Jeppe Olsen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044102 (2023)
https://doi.org/10.1063/5.0152655
Published: July 2023
View article titled, A relativistic configuration interaction method with general expansions and initial applications to electronic g-factors
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Journal Articles

Dynamic nuclear polarization by two-pulse phase modulation

Venkata SubbaRao Redrouthu, Sanjay Vinod-Kumar, Guinevere Mathies
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014201 (2023)
https://doi.org/10.1063/5.0153053
Published: July 2023
View article titled, Dynamic nuclear polarization by two-pulse phase modulation
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Includes: Supplementary data
Journal Articles

Cations impact radical reaction dynamics in concentrated multicomponent aqueous solutions

Emily T. Nienhuis, Trent R. Graham, Nicolas L. D’Annunzio, Malgorzata I. Kowalska, Jay A. LaVerne, Thomas M. Orlando, Jacob G. Reynolds, Donald M. Camaioni, Kevin M. Rosso, Carolyn I. Pearce, Eric D. Walter
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224503 (2023)
https://doi.org/10.1063/5.0153132
Published: June 2023
View article titled, Cations impact radical reaction dynamics in concentrated multicomponent aqueous solutions
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Includes: Supplementary data
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

Magnetic functionalization of ZnO nanoparticles surfaces via optically generated methyl radicals

D. Marin, G. Gerbaud, O. Margeat, F. Ziarelli, F. Ferrer, O. Ouari, A. Campos, S. Bertaina, A. Savoyant
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 184704 (2023)
https://doi.org/10.1063/5.0152015
Published: May 2023
View article titled, Magnetic functionalization of ZnO nanoparticles surfaces via optically generated methyl radicals
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Includes: Supplementary data
Journal Articles

2021 JCP Emerging Investigator Special Collection

Michele Ceriotti, Lasse Jensen, David E. Manolopoulos, Todd Martinez, David R. Reichman, Francesco Sciortino, C. David Sherrill, Qiang Shi, Carlos Vega, Lai-Sheng Wang, Emily A. Weiss, Xiaoyang Zhu, Jenny Stein, Tianquan Lian
Michele Ceriotti, Lasse Jensen, Todd Martinez, David R. Reichman, Francesco Sciortino, C. David Sherrill, Qiang Shi, Carlos Vega, Lai-Sheng Wang, Xiaoyang Zhu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 060401 (2023)
https://doi.org/10.1063/5.0143234
Published: February 2023
View article titled, 2021 JCP Emerging Investigator Special Collection
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