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Journal Articles

Bayesian-recovered ultrafast dynamics in solids across four decades of time and energy

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Jie Pan, Elad Harel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024202 (2025)
https://doi.org/10.1063/5.0268719
Published: July 2025
View article titled, Bayesian-recovered ultrafast dynamics in solids across four decades of time and energy
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Journal Articles

Tunable layer-specific polarizability in twisted multilayer graphene flakes capped with hexagonal boron nitride

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Xian Wang, Wenfeng Guang, Yunpeng Lu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234706 (2025)
https://doi.org/10.1063/5.0268147
Published: June 2025
View article titled, Tunable layer-specific polarizability in twisted multilayer graphene flakes capped with hexagonal boron nitride
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Journal Articles

Simulating iron in oxygen-containing environments: An improved Fe–O interaction for density-functional tight-binding

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Ville Korpelin, Janne Nevalaita, Marko M. Melander, Karoliina Honkala, Pekka Koskinen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224107 (2025)
https://doi.org/10.1063/5.0268814
Published: June 2025
View article titled, Simulating iron in oxygen-containing environments: An improved Fe–O interaction for density-functional tight-binding
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Journal Articles

Flexible graphene/PAM/PVA hydrogel composites with highly dispersed cobalt nanoparticles for enhanced microwave absorption

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Yujie Gui, Xiaolin Fu, Yafei Liu, Xu Zhang, Hai Xie, Pengjun Ma, Bingjun Yang, Huixia Feng, Juan Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164704 (2025)
https://doi.org/10.1063/5.0266891
Published: April 2025
View article titled, Flexible graphene/PAM/PVA hydrogel composites with highly dispersed cobalt nanoparticles for enhanced microwave absorption
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Journal Articles

In situ and operando characterization: Advancing our understanding of functional materials

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Mischa Bonn, Katrin F. Domke, Marialore Sulpizi, Charles McCrory, Zhangquan Peng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 140402 (2025)
https://doi.org/10.1063/5.0270688
Published: April 2025
View article titled, In situ and operando characterization: Advancing our understanding of functional materials
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Journal Articles

Ehrenfest dynamics with localized atomic-orbital basis sets within the projector augmented-wave method

Open Access
Vladimír Zobač, Mikael Kuisma, Ask Hjorth Larsen, Tuomas Rossi, Toma Susi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124117 (2025)
https://doi.org/10.1063/5.0252559
Published: March 2025
View article titled, Ehrenfest dynamics with localized atomic-orbital basis sets within the projector augmented-wave method
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Journal Articles

Structural effects of the insertion of large rings in two-dimensional networks

Open Access
Oliver Whitaker, David Ormrod Morley, Mark Wilson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114507 (2025)
https://doi.org/10.1063/5.0252548
Published: March 2025
View article titled, Structural effects of the insertion of large rings in two-dimensional networks
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Journal Articles

Influence of surface chemistry on Li nucleation energetics on graphene-based surfaces

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Sichi Li, Bo Wang, Tae Wook Heo, Marissa Wood
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054703 (2025)
https://doi.org/10.1063/5.0241530
Published: February 2025
View article titled, Influence of surface chemistry on Li nucleation energetics on graphene-based surfaces
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Journal Articles

Characterization of interactions in battery slurry via MD simulation: Influence on miscibility, morphology, and dispersion with varying ACN content in HNBR

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Anseong Park, Seungtae Kim, Je-Yeon Jung, WooJin Kim, Min Young Seo, Sangdeok Kim, Chongyong Nam, Won Bo Lee, YongJoo Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234905 (2024)
https://doi.org/10.1063/5.0244629
Published: December 2024
View article titled, Characterization of interactions in battery slurry via MD simulation: Influence on miscibility, morphology, and dispersion with varying ACN content in HNBR
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Journal Articles

Vibrational strong coupling of organic molecules embedded within graphene plasmon nanocavities facilitated by perfect absorbers

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Zhiyong Wu, Baiquan Liu, Shaolin Liao, Zhengji Xu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234703 (2024)
https://doi.org/10.1063/5.0238572
Published: December 2024
View article titled, Vibrational strong coupling of organic molecules embedded within graphene plasmon nanocavities facilitated by perfect absorbers
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Journal Articles

Interfacial vs confinement effects in the anisotropic frequency-dependent dielectric, THz and IR response of nanoconfined water

Open Access
Maximilian R. Becker, Roland R. Netz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 224704 (2024)
https://doi.org/10.1063/5.0239693
Published: December 2024
View article titled, Interfacial vs confinement effects in the anisotropic frequency-dependent dielectric, THz and IR response of nanoconfined water
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Journal Articles

Two-dimensional optical binding based on graphene surface plasmon excitation

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H. Ferrari, M. Cuevas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 214101 (2024)
https://doi.org/10.1063/5.0231722
Published: December 2024
View article titled, Two-dimensional optical binding based on graphene surface plasmon excitation
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Journal Articles

Surface plasmons on silver gratings transform pyrolytic carbon into luminescent graphitized carbon dots

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Jaspreet Walia, Sabaa Rashid, Maryam Sadat Amiri Naeini, Graham Killaire, Fabio Variola, Arnaud Weck, Pierre Berini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144702 (2024)
https://doi.org/10.1063/5.0222268
Published: October 2024
View article titled, Surface plasmons on silver gratings transform pyrolytic carbon into luminescent graphitized carbon dots
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Journal Articles

The influence of the bounding surface on the structural ordering of short chains of oligoetherimides

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Alexey Yu. Dobrovskiy, Victor M. Nazarychev, Sergey V. Larin, Sergey V. Lyulin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114901 (2024)
https://doi.org/10.1063/5.0225850
Published: September 2024
View article titled, The influence of the bounding surface on the structural ordering of short chains of oligoetherimides
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Journal Articles

Imaging nanoscale molecular binding in functionalized graphene via tip-enhanced Raman spectroscopy

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Xiao You, Chiung-Wei Huang, Kizhanipuram Vinodgopal, Joanna M. Atkin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094204 (2024)
https://doi.org/10.1063/5.0222228
Published: September 2024
View article titled, Imaging nanoscale molecular binding in functionalized graphene via tip-enhanced Raman spectroscopy
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Journal Articles

Electrostatic energy-driven contact electrification mechanism from the ReaxFF molecular dynamics perspective

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Sart Ratanaporn, Weeraya Bunriw, Viyada Harnchana, Kiettipong Banlusan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094702 (2024)
https://doi.org/10.1063/5.0217824
Published: September 2024
View article titled, Electrostatic energy-driven contact electrification mechanism from the ReaxFF molecular dynamics perspective
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Journal Articles

MXene enhanced reduced graphene oxide aerogel for high-performance supercapacitors

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Zhenjiang Wang, Xinli Yang, Gang Wang, Xiping Yang, Longhao Qiao, Mingxia Lu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 074704 (2024)
https://doi.org/10.1063/5.0219584
Published: August 2024
View article titled, MXene enhanced reduced graphene oxide aerogel for high-performance supercapacitors
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Journal Articles

PVP-assisted synthesis of NiSnO3 firmly anchored on graphene as a high-performance lithium battery: A combination of theoretical and experimental study

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Junjie Chen, Yue Chen, Ruidan Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 074201 (2024)
https://doi.org/10.1063/5.0221061
Published: August 2024
View article titled, PVP-assisted synthesis of NiSnO3 firmly anchored on graphene as a high-performance lithium battery: A combination of theoretical and experimental study
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Includes: Supplementary data
Journal Articles

Compositional engineering of interfacial charge transfer in van der Waals heterostructures of graphene and transition metal dichalcogenides

Open Access
Guanzhao Wen, Shuai Fu, Mischa Bonn, Hai I. Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054714 (2024)
https://doi.org/10.1063/5.0210906
Published: August 2024
View article titled, Compositional engineering of interfacial charge transfer in van der Waals heterostructures of graphene and transition metal dichalcogenides
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Journal Articles

Raman spectroscopy and photoluminescence study of PN junction p-graphene/n-GaAs

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M. Souibgui, H. Ajlani, A. Cavanna, A. Madouri, M. Oueslati, A. Meftah
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044701 (2024)
https://doi.org/10.1063/5.0211838
Published: July 2024
View article titled, Raman spectroscopy and photoluminescence study of PN junction p-graphene/n-GaAs
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