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Journal Articles

Mechanical properties of (Ni, Fe)Cr2O4 polycrystal spinels studied by molecular dynamics simulations

L. Van Brutzel, A. Chartier
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174702 (2024)
https://doi.org/10.1063/5.0226238
Published: November 2024
View article titled, Mechanical properties of (Ni, Fe)Cr<sub>2</sub>O<sub>4</sub> polycrystal spinels studied by molecular dynamics simulations
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Journal Articles

Anisotropic materials with abnormal Poisson’s ratios and acoustic velocities

Chunxia Chi, Haixu Cui, Hairui Ding, Jun Kong, Xiao Dong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184705 (2024)
https://doi.org/10.1063/5.0205445
Published: May 2024
View article titled, Anisotropic materials with abnormal Poisson’s ratios and acoustic velocities
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Includes: Supplementary data
Journal Articles

Optical and electronic properties of BCN films deposited by magnetron sputtering

Caiyun Liu, Le Chen, Hong Yin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 151102 (2024)
https://doi.org/10.1063/5.0207451
Published: April 2024
View article titled, Optical and electronic properties of BCN films deposited by magnetron sputtering
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Includes: Supplementary data
Journal Articles

Characterizing the shear response of polymer-grafted nanoparticles

Arman Moussavi, Subhadeep Pal, Zhenghao Wu, Sinan Keten
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 134903 (2024)
https://doi.org/10.1063/5.0188494
Published: April 2024
View article titled, Characterizing the shear response of polymer-grafted nanoparticles
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Includes: Supplementary data
Journal Articles

Efficient characterization of double-cross-linked networks in hydrogels using data-inspired coarse-grained molecular dynamics model

Ting Zong, Xia Liu, Xingyu Zhang, Qingsheng Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024115 (2024)
https://doi.org/10.1063/5.0180847
Published: January 2024
View article titled, Efficient characterization of double-cross-linked networks in hydrogels using data-inspired coarse-grained molecular dynamics model
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Journal Articles

Exploring mechanical properties and failure mechanisms of aramid and PBO crystals through molecular dynamics simulations

Hong-Li Yang, Ming Zhou, Bing Li, Han-Wen Pei, Yu-Wei Sun, Zhong-Yuan Lu, Zhao-Yan Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 224901 (2023)
https://doi.org/10.1063/5.0175010
Published: December 2023
View article titled, Exploring mechanical properties and failure mechanisms of aramid and PBO crystals through molecular dynamics simulations
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Includes: Supplementary data
Journal Articles

A review of vertical graphene and its energy storage system applications

Chaozhu Huang, Yongbiao Mu, Youqi Chu, Huicun Gu, Zifan Liao, Meisheng Han, Lin Zeng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 211001 (2023)
https://doi.org/10.1063/5.0179107
Published: December 2023
View article titled, A review of vertical graphene and its energy storage system applications
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Journal Articles

Thawed matrix method for computing local mechanical properties of amorphous solids

Jörg Rottler, Céline Ruscher, Peter Sollich
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 214501 (2023)
https://doi.org/10.1063/5.0167877
Published: December 2023
View article titled, Thawed matrix method for computing local mechanical properties of amorphous solids
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Journal Articles

Athermal quasistatic cavitation in amorphous solids: Effect of random pinning

Umang A. Dattani, Smarajit Karmakar, Pinaki Chaudhuri
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 204501 (2023)
https://doi.org/10.1063/5.0171905
Published: November 2023
View article titled, Athermal quasistatic cavitation in amorphous solids: Effect of random pinning
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Journal Articles

Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayer

Damián A. Grillo, Juan M. R. Albano, Rufino E. Valladares T., Esteban E. Mocskos, Julio C. Facelli, Mónica Pickholz, Marta B. Ferraro
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174908 (2023)
https://doi.org/10.1063/5.0165478
Published: November 2023
View article titled, Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayer
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Includes: Supplementary data
Journal Articles

Origin of the nonlinear structural and mechanical properties in oppositely curved lipid mixtures

Shivam Gupta, Jatin Soni, Awneesh Kumar, Taraknath Mandal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 165102 (2023)
https://doi.org/10.1063/5.0167144
Published: October 2023
View article titled, Origin of the nonlinear structural and mechanical properties in oppositely curved lipid mixtures
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Includes: Supplementary data
Journal Articles

First-principles property assessment of hybrid formate perovskites

Abduljelili Popoola, P. S. Ghosh, Maggie Kingsland, Ravi Kashikar, D. DeTellem, Yixuan Xu, S. Ma, S. Witanachchi, S. Lisenkov, I. Ponomareva
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 074702 (2023)
https://doi.org/10.1063/5.0159526
Published: August 2023
View article titled, First-principles property assessment of hybrid formate perovskites
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Includes: Supplementary data
Journal Articles

Insights on transport performance, thermodynamic properties, and mechanical properties of Ruddlesden–Popper antiperovskite LiBr(Li2OHBr)2 and LiBr(Li3OBr)2

Congcong Li, Sen Lian, Chen Kang, Junfeng Ren, Meina Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024705 (2023)
https://doi.org/10.1063/5.0158411
Published: July 2023
View article titled, Insights on transport performance, thermodynamic properties, and mechanical properties of Ruddlesden–Popper antiperovskite LiBr(Li<sub>2</sub>OHBr)<sub>2</sub> and LiBr(Li<sub>3</sub>OBr)<sub>2</sub>
Open the PDF for Insights on transport performance, thermodynamic properties, and mechanical properties of Ruddlesden–Popper antiperovskite LiBr(Li<sub>2</sub>OHBr)<sub>2</sub> and LiBr(Li<sub>3</sub>OBr)<sub>2</sub> in another window
Journal Articles

High-pressure-induced electronic and structural transition of superatoms

Rui Wang, Zhonghua Liu, Famin Yu, Jiarui Li, Zhigang Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244702 (2023)
https://doi.org/10.1063/5.0152485
Published: June 2023
View article titled, High-pressure-induced electronic and structural transition of superatoms
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Includes: Supplementary data
Journal Articles

Structural, mechanical, and electronic properties of Ni–Co-based layered transition metal oxide LiNixCo1−xO2 for Li-ion batteries from first principles

Wenjing Qin, Sanqiu Liu, Shuying Zhong, Bo Xu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144704 (2023)
https://doi.org/10.1063/5.0142614
Published: April 2023
View article titled, Structural, mechanical, and electronic properties of Ni–Co-based layered transition metal oxide LiNi<sub>x</sub>Co<sub>1−x</sub>O<sub>2</sub> for Li-ion batteries from first principles
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Includes: Supplementary data
Journal Articles

Machine learned interatomic potential for dispersion strengthened plasma facing components

E. L. Sikorski, M. A. Cusentino, M. J. McCarthy, J. Tranchida, M. A. Wood, A. P. Thompson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 114101 (2023)
https://doi.org/10.1063/5.0135269
Published: March 2023
View article titled, Machine learned interatomic potential for dispersion strengthened plasma facing components
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Includes: Supplementary data
Journal Articles

Structural ordering governs stiffness and ductile-to-brittle transition in Al–Li alloys

Shuo Wang, Chengpeng Xue, Xinghai Yang, Junsheng Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 104303 (2023)
https://doi.org/10.1063/5.0139566
Published: March 2023
View article titled, Structural ordering governs stiffness and ductile-to-brittle transition in Al–Li alloys
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Includes: Supplementary data
Journal Articles

Inhomogeneous steady shear dynamics of a three-body colloidal gel former

Florian Sammüller, Daniel de las Heras, Matthias Schmidt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 054908 (2023)
https://doi.org/10.1063/5.0130655
Published: February 2023
View article titled, Inhomogeneous steady shear dynamics of a three-body colloidal gel former
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Includes: Supplementary data
Journal Articles

Polaronic defects in monolayer CeO2: Quantum confinement effect and strain engineering

Ling Zhang, Guo-Xiang Zhi, Qingling Meng, Wenzhen Dou, Chenqiang Hua, Lu Sun, Miao Zhou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 194701 (2022)
https://doi.org/10.1063/5.0122958
Published: November 2022
View article titled, Polaronic defects in monolayer CeO<sub>2</sub>: Quantum confinement effect and strain engineering
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Includes: Supplementary data
Journal Articles

Mapping out the glassy landscape of a mesoscopic elastoplastic model

D. Kumar, S. Patinet, C. E. Maloney, I. Regev, D. Vandembroucq, M. Mungan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 174504 (2022)
https://doi.org/10.1063/5.0102669
Published: November 2022
View article titled, Mapping out the glassy landscape of a mesoscopic elastoplastic model
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