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Journal Articles

Active string fluids and gels formed by dipolar active Brownian particles in 3D

Maria Kelidou, Mohammad Fazelzadeh, Baptiste Parage, Marinde van Dijk, Twan Hooijschuur, Sara Jabbari-Farouji
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104904 (2024)
https://doi.org/10.1063/5.0215545
Published: September 2024
View article titled, Active string fluids and gels formed by dipolar active Brownian particles in 3D
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Journal Articles

Manganese–rhodium nanoparticles: Adsorption on titanium oxide surfaces and catalyst for syngas reactions

P. A. Marcos, N. Aguilar, S. Rozas, S. Martel, A. Bol, S. Aparicio
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024113 (2024)
https://doi.org/10.1063/5.0215450
Published: July 2024
View article titled, Manganese–rhodium nanoparticles: Adsorption on titanium oxide surfaces and catalyst for syngas reactions
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Journal Articles

Direct measurement of repulsive and attractive pair potentials using pairs of optical traps

Miranda C. R. Bell-Davies, Joan Codina, Arran Curran, Jure Dobnikar, Roel P. A. Dullens, Ignacio Pagonabarraga
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184201 (2024)
https://doi.org/10.1063/5.0184292
Published: May 2024
View article titled, Direct measurement of repulsive and attractive pair potentials using pairs of optical traps
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Journal Articles

Cation doping and oxygen vacancies in the orthorhombic FeNbO4 material for solid oxide fuel cell applications: A density functional theory study

Xingyu Wang (王兴宇), David Santos-Carballal, Nora H. de Leeuw
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154713 (2024)
https://doi.org/10.1063/5.0192749
Published: April 2024
View article titled, Cation doping and oxygen vacancies in the orthorhombic FeNbO<sub>4</sub> material for solid oxide fuel cell applications: A density functional theory study
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Includes: Supplementary data
Journal Articles

Metasurface-enhanced photochemical activity in visible light absorbing semiconductors

Editor’s Pick
Yamuna Paudel, Diego J. Chachayma-Farfan, Andrea Alù, Matthew Y. Sfeir
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144710 (2024)
https://doi.org/10.1063/5.0199589
Published: April 2024
View article titled, Metasurface-enhanced photochemical activity in visible light absorbing semiconductors
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Includes: Supplementary data
Journal Articles

Mesoscale self-organization of polydisperse magnetic nanoparticles at the water surface

Victor Ukleev, Artoem Khassanov, Irina Snigireva, Oleg Konovalov, Alexei Vorobiev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 074703 (2024)
https://doi.org/10.1063/5.0190550
Published: February 2024
View article titled, Mesoscale self-organization of polydisperse magnetic nanoparticles at the water surface
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Journal Articles

Underlying mechanisms of gold nanoalloys stabilization

Lucas B. Pena, Lucas R. Da Silva, Juarez L. F. Da Silva, Breno R. L. Galvão
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244310 (2023)
https://doi.org/10.1063/5.0180906
Published: December 2023
View article titled, Underlying mechanisms of gold nanoalloys stabilization
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Includes: Supplementary data
Journal Articles

Self-interaction correction schemes for non-collinear spin-density-functional theory

Nicolas Tancogne-Dejean, Martin Lüders, Carsten A. Ullrich
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 224110 (2023)
https://doi.org/10.1063/5.0179087
Published: December 2023
View article titled, Self-interaction correction schemes for non-collinear spin-density-functional theory
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Journal Articles

Reworking the Tao–Mo exchange–correlation functional. II. De-orbitalization

H. Francisco, A. C. Cancio, S. B. Trickey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 214103 (2023)
https://doi.org/10.1063/5.0167873
Published: December 2023
View article titled, Reworking the Tao–Mo exchange–correlation functional. II. De-orbitalization
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Includes: Supplementary data
Journal Articles

The relevance of curvature-induced quadrupolar interactions in dipolar chain aggregation

René Messina, Ebenezer Kemgang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174903 (2023)
https://doi.org/10.1063/5.0164168
Published: November 2023
View article titled, The relevance of curvature-induced quadrupolar interactions in dipolar chain aggregation
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Includes: Supplementary data
Journal Articles

Temperature activated chiral induced spin selectivity

J. Fransson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 084115 (2023)
https://doi.org/10.1063/5.0155854
Published: August 2023
View article titled, Temperature activated chiral induced spin selectivity
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Journal Articles

Rotational circular dichroism of diamagnetic and paramagnetic molecules. A computational study

Jiří Zdráhala, Petr Bouř
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024115 (2023)
https://doi.org/10.1063/5.0156273
Published: July 2023
View article titled, Rotational circular dichroism of diamagnetic and paramagnetic molecules. A computational study
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Includes: Supplementary data
Journal Articles

Temperature-dependence of the chirality-induced spin selectivity effect—Experiments and theory

Seif Alwan, Subhajit Sarkar, Amos Sharoni, Yonatan Dubi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014106 (2023)
https://doi.org/10.1063/5.0147886
Published: July 2023
View article titled, Temperature-dependence of the chirality-induced spin selectivity effect—Experiments and theory
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Includes: Supplementary data
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

Disordering two-dimensional magnet-particle configurations using bidispersity

K. Tsuchikusa, K. Yamamoto, M. Katsura, C. T. de Paula, J. A. C. Modesto, S. Dorbolo, F. Pacheco-Vázquez, Y. D. Sobral, H. Katsuragi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214501 (2023)
https://doi.org/10.1063/5.0149803
Published: June 2023
View article titled, Disordering two-dimensional magnet-particle configurations using bidispersity
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Journal Articles

Magnetic dipole and quadrupole transitions in the ν2 + ν3 vibrational band of carbon dioxide

Daniil N. Chistikov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134307 (2023)
https://doi.org/10.1063/5.0144201
Published: April 2023
View article titled, Magnetic dipole and quadrupole transitions in the <em>ν</em><sub>2</sub> + <em>ν</em><sub>3</sub> vibrational band of carbon dioxide
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Includes: Supplementary data
Journal Articles

Low-rank approximations for accelerating plane-wave hybrid functional calculations in unrestricted and noncollinear spin density functional theory

Sheng Chen, Kai Wu, Wei Hu, Jinlong Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134106 (2023)
https://doi.org/10.1063/5.0140101
Published: April 2023
View article titled, Low-rank approximations for accelerating plane-wave hybrid functional calculations in unrestricted and noncollinear spin density functional theory
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Includes: Supplementary data
Journal Articles

Electronic circular dichroism from real-time propagation in state space

M. Monti, M. Stener, E. Coccia
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 084102 (2023)
https://doi.org/10.1063/5.0136392
Published: February 2023
View article titled, Electronic circular dichroism from real-time propagation in state space
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Includes: Supplementary data
Journal Articles

Molecular Berry curvatures and the adiabatic response tensors

Raffaele Resta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 024105 (2023)
https://doi.org/10.1063/5.0135923
Published: January 2023
View article titled, Molecular Berry curvatures and the adiabatic response tensors
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Journal Articles

Spin and alignment effects in O2 chemisorption on Fe(110), Ni(111), and Co(0001) films grown on W(110)

Mitsunori Kurahashi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 124703 (2022)
https://doi.org/10.1063/5.0111934
Published: September 2022
View article titled, Spin and alignment effects in O<sub>2</sub> chemisorption on Fe(110), Ni(111), and Co(0001) films grown on W(110)
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