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Journal Articles

From ab initio to continuum: Linking multiple scales using deep-learned forces

Haiyi Wu, Chenxing Liang, Jinu Jeong, N. R. Aluru
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184108 (2023)
https://doi.org/10.1063/5.0166927
Published: November 2023
View article titled, From <em>ab initio</em> to continuum: Linking multiple scales using deep-learned forces
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Includes: Supplementary data
Journal Articles

Persistent effects of inertia on diffusion-influenced reactions: Theoretical methods and applications

Sangyoub Lee, Sergey D. Traytak, Kazuhiko Seki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 144105 (2023)
https://doi.org/10.1063/5.0167010
Published: October 2023
View article titled, Persistent effects of inertia on diffusion-influenced reactions: Theoretical methods and applications
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Journal Articles

Self-interaction and transport of solvated electrons in molten salts

Paolo Pegolo, Stefano Baroni, Federico Grasselli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094116 (2023)
https://doi.org/10.1063/5.0169474
Published: September 2023
View article titled, Self-interaction and transport of solvated electrons in molten salts
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Journal Articles

Simulation study of the effects of polymer network dynamics and mesh confinement on the diffusion and structural relaxation of penetrants

Tsai-Wei Lin, Baicheng Mei, Kenneth S. Schweizer, Charles E. Sing
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014904 (2023)
https://doi.org/10.1063/5.0148247
Published: July 2023
View article titled, Simulation study of the effects of polymer network dynamics and mesh confinement on the diffusion and structural relaxation of penetrants
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Includes: Supplementary data
Journal Articles

Frequency-dependent hydrodynamic finite size correction in molecular simulations reveals the long-time hydrodynamic tail

Laura Scalfi, Domenico Vitali, Henrik Kiefer, Roland R. Netz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 191101 (2023)
https://doi.org/10.1063/5.0151406
Published: May 2023
View article titled, Frequency-dependent hydrodynamic finite size correction in molecular simulations reveals the long-time hydrodynamic tail
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Includes: Supplementary data
Journal Articles

Self-consistent hopping theory of activated relaxation and diffusion of dilute penetrants in dense crosslinked polymer networks

Baicheng Mei, Tsai-Wei Lin, Charles E. Sing, Kenneth S. Schweizer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 184901 (2023)
https://doi.org/10.1063/5.0148246
Published: May 2023
View article titled, Self-consistent hopping theory of activated relaxation and diffusion of dilute penetrants in dense crosslinked polymer networks
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Journal Articles

“Sounding” out crystal nuclei—A mathematical-physical and experimental investigation

Megan J. Povey, Rammile Ettelaie, Ken Lewtas, Andy Price, Xiaojun Lai, Fei Sheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174501 (2023)
https://doi.org/10.1063/5.0139811
Published: May 2023
View article titled, “Sounding” out crystal nuclei—A mathematical-physical and experimental investigation
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Includes: Supplementary data
Journal Articles

Multidimensional infrared diffusion-ordered spectroscopy in depletion mode distinguishes protein amyloids and monomers

Giulia Giubertoni, Federico Caporaletti, Rianne van Diest, Sander Woutersen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124202 (2023)
https://doi.org/10.1063/5.0140132
Published: March 2023
View article titled, Multidimensional infrared diffusion-ordered spectroscopy in depletion mode distinguishes protein amyloids and monomers
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Includes: Supplementary data
Journal Articles

Conformation and dynamics of an active filament in crowded media

Ran Yan, Fei Tan, Jingli Wang, Nanrong Zhao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 114905 (2023)
https://doi.org/10.1063/5.0142559
Published: March 2023
View article titled, Conformation and dynamics of an active filament in crowded media
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Includes: Supplementary data
Journal Articles

Understanding the formation of surface relief gratings in azopolymers: A combined molecular dynamics and experimental study

Milena Merkel, Amala Elizabeth, Marcus Böckmann, Harry Mönig, Cornelia Denz, Nikos L. Doltsinis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 104905 (2023)
https://doi.org/10.1063/5.0136327
Published: March 2023
View article titled, Understanding the formation of surface relief gratings in azopolymers: A combined molecular dynamics and experimental study
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Includes: Supplementary data
Journal Articles

The protein escape process at the ribosomal exit tunnel has conserved mechanisms across the domains of life

Phuong Thuy Bui, Trinh Xuan Hoang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 015102 (2023)
https://doi.org/10.1063/5.0129532
Published: January 2023
View article titled, The protein escape process at the ribosomal exit tunnel has conserved mechanisms across the domains of life
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Includes: Supplementary data
Journal Articles

Ostwald ripening of aqueous microbubble solutions

Sota Inoue, Yasuyuki Kimura, Yuki Uematsu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 244704 (2022)
https://doi.org/10.1063/5.0128696
Published: December 2022
View article titled, Ostwald ripening of aqueous microbubble solutions
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Journal Articles

Homogenization of diffusion in multicomponent liquids

Guoying Zhang, Qi Zhang, Qikai Li, Yuan Wu, Chuanyi Ji, Mo Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 244503 (2022)
https://doi.org/10.1063/5.0130697
Published: December 2022
View article titled, Homogenization of diffusion in multicomponent liquids
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Journal Articles

Impedance response of electrochemical interfaces. III. Fingerprints of couplings between interfacial electron transfer reaction and electrolyte-phase ion transport

Chen Kun Li, Jianbo Zhang, Jun Huang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 184704 (2022)
https://doi.org/10.1063/5.0119592
Published: November 2022
View article titled, Impedance response of electrochemical interfaces. III. Fingerprints of couplings between interfacial electron transfer reaction and electrolyte-phase ion transport
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Includes: Supplementary data
Journal Articles

Combining quasielastic neutron scattering and molecular dynamics to study methane motions in ZSM-5

Alexander P. Hawkins, Andrea Zachariou, Ian P. Silverwood, Chin Yong, Paul Collier, Ilian Todorov, Russell F. Howe, Stewart F. Parker, David Lennon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 184702 (2022)
https://doi.org/10.1063/5.0123434
Published: November 2022
View article titled, Combining quasielastic neutron scattering and molecular dynamics to study methane motions in ZSM-5
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Includes: Supplementary data
Journal Articles

Influence of the coordination defects on the dynamics and the potential energy landscape of two-dimensional silica

Projesh Kumar Roy, Andreas Heuer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 174506 (2022)
https://doi.org/10.1063/5.0118797
Published: November 2022
View article titled, Influence of the coordination defects on the dynamics and the potential energy landscape of two-dimensional silica
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Includes: Supplementary data
Journal Articles

Role of mixing thermodynamic properties on the Soret effect

Tomohiro Kiyosawa, Masahiro Shimizu, Jun Matsuoka, Kento Nakashima, Kenzo Sato, Masayuki Nishi, Yasuhiko Shimotsuma, Kiyotaka Miura
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 174501 (2022)
https://doi.org/10.1063/5.0122015
Published: November 2022
View article titled, Role of mixing thermodynamic properties on the Soret effect
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Includes: Supplementary data
Journal Articles

Diffusion coefficient and power spectrum of active particles with a microscopically reversible mechanism of self-propelling

Artem Ryabov, Mykola Tasinkevych
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 104108 (2022)
https://doi.org/10.1063/5.0101520
Published: September 2022
View article titled, Diffusion coefficient and power spectrum of active particles with a microscopically reversible mechanism of self-propelling
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Journal Articles

Global diffusion of hydrogen molecules in the heterogeneous structure of polymer electrolytes for fuel cells: Dynamic Monte Carlo combined with molecular dynamics calculations

Tetsuro Nagai, Susumu Okazaki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 054502 (2022)
https://doi.org/10.1063/5.0096574
Published: August 2022
View article titled, Global diffusion of hydrogen molecules in the heterogeneous structure of polymer electrolytes for fuel cells: Dynamic Monte Carlo combined with molecular dynamics calculations
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Includes: Supplementary data
Journal Articles

Symbolic regression development of empirical equations for diffusion in Lennard-Jones fluids

Todd M. Alam, Joshua P. Allers, Calen J. Leverant, Jacob A. Harvey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 014503 (2022)
https://doi.org/10.1063/5.0093658
Published: July 2022
View article titled, Symbolic regression development of empirical equations for diffusion in Lennard-Jones fluids
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Includes: Supplementary data