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Journal Articles

Fermionic mean-field theory as a tool for studying spin Hamiltonians

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Thomas M. Henderson, Brent Harrison, Ilias Magoulas, Jason Necaise, Andrew M. Projansky, Francesco A. Evangelista, James D. Whitfield, Gustavo E. Scuseria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234112 (2024)
https://doi.org/10.1063/5.0242219
Published: December 2024
View articletitled, Fermionic mean-field theory as a tool for studying spin Hamiltonians
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Journal Articles

A novel non-adiabatic spin relaxation mechanism in molecular qubits

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Philip Shushkov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164105 (2024)
https://doi.org/10.1063/5.0198519
Published: April 2024
View articletitled, A novel non-adiabatic spin relaxation mechanism in molecular qubits
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Evolution of spin coherence of radical pairs due to spin-selective recombination: Comparison of three models

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Victor A. Bagryansky, Artem O. Chetverikov, Vsevolod I. Borovkov, Yuri N. Molin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244112 (2023)
https://doi.org/10.1063/5.0184479
Published: December 2023
View articletitled, Evolution of spin coherence of radical pairs due to spin-selective recombination: Comparison of three models
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Journal Articles

Analytical nonadiabatic coupling and state-specific energy gradient for the crystal field Hamiltonian describing lanthanide single-ion magnets

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Vsevolod D. Dergachev, Daria D. Nakritskaia, Yuri Alexeev, Alejandro Gaita-Ariño, Sergey A. Varganov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184111 (2023)
https://doi.org/10.1063/5.0168996
Published: November 2023
View articletitled, Analytical nonadiabatic coupling and state-specific energy gradient for the crystal field Hamiltonian describing lanthanide single-ion magnets
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Includes: Supplementary data
Journal Articles

Theoretical study on the magnetic properties of cathode materials in the lithium–ion battery

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Huimin Zhang, Yang Zhong, Chuying Ouyang, Xingao Gong, Hongjun Xiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124702 (2023)
https://doi.org/10.1063/5.0137972
Published: March 2023
View articletitled, Theoretical study on the magnetic properties of cathode materials in the lithium–ion battery
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Journal Articles

Extraction of giant Dzyaloshinskii–Moriya interaction from ab initio calculations: First-order spin–orbit coupling model and methodological study

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Mohammed-Amine Bouammali, Nicolas Suaud, Rémi Maurice, Nathalie Guihéry
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 164305 (2021)
https://doi.org/10.1063/5.0065213
Published: October 2021
View articletitled, Extraction of giant Dzyaloshinskii–Moriya interaction from ab initio calculations: First-order spin–orbit coupling model and methodological study
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Includes: Supplementary data
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Advanced x-ray spectroscopy of actinide trichlorides

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Sergei M. Butorin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 164103 (2021)
https://doi.org/10.1063/5.0062927
Published: October 2021
View articletitled, Advanced x-ray spectroscopy of actinide trichlorides
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Journal Articles

Quantum dynamics of Mn2+ in dimethylammonium magnesium formate

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M. Orio, J. K. Bindra, J. van Tol, M. Giorgi, N. S. Dalal, S. Bertaina
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 154201 (2021)
https://doi.org/10.1063/5.0046984
Published: April 2021
View articletitled, Quantum dynamics of Mn2+ in dimethylammonium magnesium formate
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Includes: Supplementary data
Journal Articles

Infrared spectroscopy of an endohedral water in fullerene

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A. Shugai, U. Nagel, Y. Murata, Yongjun Li, S. Mamone, A. Krachmalnicoff, S. Alom, R. J. Whitby, M. H. Levitt, T. Rõõm
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 124311 (2021)
https://doi.org/10.1063/5.0047350
Published: March 2021
View articletitled, Infrared spectroscopy of an endohedral water in fullerene
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Journal Articles

Upconversion properties in lanthanide doped layered-perovskite, CsBiNb2O7

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Hyeongyu Bae, Dongcheol Park, Kyujin Shin, Hohjai Lee, Kang Min Ok, Kang Taek Lee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 054701 (2021)
https://doi.org/10.1063/5.0024941
Published: February 2021
View articletitled, Upconversion properties in lanthanide doped layered-perovskite, CsBiNb2O7
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Includes: Supplementary data
Journal Articles

Smart local orbitals for efficient calculations within density functional theory and beyond

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G. Gandus, A. Valli, D. Passerone, R. Stadler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 194103 (2020)
https://doi.org/10.1063/5.0021821
Published: November 2020
View articletitled, Smart local orbitals for efficient calculations within density functional theory and beyond
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Journal Articles

Surface effects on temperature-driven spin crossover in Fe(phen)2(NCS)2

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Yachao Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 134704 (2020)
https://doi.org/10.1063/5.0027641
Published: October 2020
View articletitled, Surface effects on temperature-driven spin crossover in Fe(phen)2(NCS)2
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Journal Articles

Comment on “Modeling of motional EPR spectra using hindered Brownian rotational diffusion and the stochastic Liouville equation” [J. Chem. Phys. 152, 094103 (2020)]

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Alexander G. Maryasov, Michael K. Bowman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 027101 (2020)
https://doi.org/10.1063/5.0010661
Published: July 2020
View articletitled, Comment on “Modeling of motional EPR spectra using hindered Brownian rotational diffusion and the stochastic Liouville equation” [J. Chem. Phys. 152, 094103 (2020)]
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Includes: Supplementary data
Journal Articles

Hydrogen motional disorder in crystalline iron group chloride dihydrates

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Brennan J. Walder, Alex M. Patterson, Jay H. Baltisberger, Philip J. Grandinetti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 084503 (2018)
https://doi.org/10.1063/1.5037151
Published: August 2018
View articletitled, Hydrogen motional disorder in crystalline iron group chloride dihydrates
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Includes: Supplementary data
Journal Articles

Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group

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Elvira R. Sayfutyarova, Garnet Kin-Lic Chan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 184103 (2018)
https://doi.org/10.1063/1.5020079
Published: May 2018
View articletitled, Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group
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Journal Articles

Electronic structure of ZrX2 (X = Se, Te)

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A. S. Shkvarin, A. I. Merentsov, E. G. Shkvarina, Yu. M. Yarmoshenko, I. Píš, S. Nappini, A. N. Titov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 124707 (2018)
https://doi.org/10.1063/1.5019316
Published: March 2018
View articletitled, Electronic structure of ZrX2 (X = Se, Te)
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Journal Articles

Driving spin transition at interface: Role of adsorption configurations

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Yachao Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 044706 (2018)
https://doi.org/10.1063/1.5007739
Published: January 2018
View articletitled, Driving spin transition at interface: Role of adsorption configurations
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Journal Articles

Quantum phases of dipolar rotors on two-dimensional lattices

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B. P. Abolins, R. E. Zillich, K. B. Whaley
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 102338 (2018)
https://doi.org/10.1063/1.5005522
Published: January 2018
View articletitled, Quantum phases of dipolar rotors on two-dimensional lattices
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Journal Articles

High pressure luminescence of Nd3+ in YAlO3 perovskite nanocrystals: A crystal-field analysis

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Miguel A. Hernández-Rodríguez, Juan E. Muñoz-Santiuste, Víctor Lavín, Antonio D. Lozano-Gorrín, Plácida Rodríguez-Hernández, Alfonso Muñoz, Vemula Venkatramu, Inocencio R. Martín, Ulises R. Rodríguez-Mendoza
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 044201 (2018)
https://doi.org/10.1063/1.5010150
Published: January 2018
View articletitled, High pressure luminescence of Nd3+ in YAlO3 perovskite nanocrystals: A crystal-field analysis
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Includes: Supplementary data
Journal Articles

Fast and reliable ab initio calculation of crystal field splittings in lanthanide complexes

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P. P. Hallmen, C. Köppl, G. Rauhut, H. Stoll, J. van Slageren
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 164101 (2017)
https://doi.org/10.1063/1.4998815
Published: October 2017
View articletitled, Fast and reliable ab initio calculation of crystal field splittings in lanthanide complexes
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