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Journal Articles

Heterogeneous dynamics in aging phosphate-based geopolymer

Alberto Viani, Davide Bernasconi, Lucie Zárybnická, Federico Zontone, Alessandro Pavese, Francesco Dallari

J. Chem. Phys. 162, 024903 (2025)

https://doi.org/10.1063/5.0239498

Published: January 2025

View article titled, Heterogeneous dynamics in aging phosphate-based geopolymer

Journal Articles

Copper catastrophic oxidation: Theory and mechanisms

Valery V. Belousov

J. Chem. Phys. 161, 244705 (2024)

https://doi.org/10.1063/5.0238778

Published: December 2024

View article titled, Copper catastrophic oxidation: Theory and mechanisms

Journal Articles

Loss of bimolecular reactions in reaction–diffusion master equations is consistent with diffusion limited reaction kinetics in the mean field limit

Tina Subic, Ivo F. Sbalzarini

J. Chem. Phys. 161, 234107 (2024)

https://doi.org/10.1063/5.0227527

Published: December 2024

View article titled, Loss of bimolecular reactions in reaction–diffusion master equations is consistent with diffusion limited reaction kinetics in the mean field limit

Journal Articles

Structuring in thin films during meniscus-guided deposition

René de Bruijn, Anton A. Darhuber, Jasper J. Michels, Paul van der Schoot

J. Chem. Phys. 161, 194709 (2024)

https://doi.org/10.1063/5.0225995

Published: November 2024

View article titled, Structuring in thin films during meniscus-guided deposition

Journal Articles

Hydrogen diffusion on Ni(100): A combined machine-learning, ring polymer molecular dynamics, and kinetic Monte Carlo study

J. Steffen, A. Alibakhshi

J. Chem. Phys. 161, 184116 (2024)

https://doi.org/10.1063/5.0226314

Published: November 2024

View article titled, Hydrogen diffusion on Ni(100): A combined machine-learning, ring polymer molecular dynamics, and kinetic Monte Carlo study

Journal Articles

Effective diffusion along the backbone of combs with finite-span 1D and 2D fingers

Giovanni Bettarini, Francesco Piazza

J. Chem. Phys. 161, 144116 (2024)

https://doi.org/10.1063/5.0214206

Published: October 2024

View article titled, Effective diffusion along the backbone of combs with finite-span 1D and 2D fingers

Journal Articles

Dynamic density functional theory of polymers with salt in electric fields

Rajeev Kumar, Qinyu Zhu

J. Chem. Phys. 161, 104902 (2024)

https://doi.org/10.1063/5.0222997

Published: September 2024

View article titled, Dynamic density functional theory of polymers with salt in electric fields

Journal Articles

A meshless stochastic method for Poisson–Nernst–Planck equations

Henrique B. N. Monteiro, Daniel M. Tartakovsky

J. Chem. Phys. 161, 054106 (2024)

https://doi.org/10.1063/5.0223018

Published: August 2024

View article titled, A meshless stochastic method for Poisson–Nernst–Planck equations

Journal Articles

Voltage mapping in subcellular nanodomains using electro-diffusion modeling

Frédéric Paquin-Lefebvre, David Holcman

J. Chem. Phys. 161, 034108 (2024)

https://doi.org/10.1063/5.0215900

Published: July 2024

View article titled, Voltage mapping in subcellular nanodomains using electro-diffusion modeling

Journal Articles

Unsaturation effects on lipid transmembrane asymmetry

Yong-Hao Ma, Bolin Li, Chu Wang, Jingjing Yang, Xiaofeng Han, Xiaolin Lu

J. Chem. Phys. 160, 215102 (2024)

https://doi.org/10.1063/5.0209950

Published: June 2024

View article titled, Unsaturation effects on lipid transmembrane asymmetry

Journal Articles

Dissipative particle dynamics for coarse-grained models

Tine Curk

J. Chem. Phys. 160, 174115 (2024)

https://doi.org/10.1063/5.0197112

Published: May 2024

View article titled, Dissipative particle dynamics for coarse-grained models

Journal Articles

Effect of polyacid architecture and polycation molecular weight on lateral diffusion within multilayer films

Jordan Brito, Parin Purvin Shah, Aliaksei Aliakseyeu, Svetlana A. Sukhishvili

J. Chem. Phys. 160, 121101 (2024)

https://doi.org/10.1063/5.0190377

Published: March 2024

View article titled, Effect of polyacid architecture and polycation molecular weight on lateral diffusion within multilayer films

Includes: Supplementary data

Journal Articles

Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks

Pablo Montero de Hijes, Christoph Dellago, Ryosuke Jinnouchi, Bernhard Schmiedmayer, Georg Kresse

J. Chem. Phys. 160, 114107 (2024)

https://doi.org/10.1063/5.0197105

Published: March 2024

View article titled, Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks

Journal Articles

Thermal effects on chemically induced Marangoni convection around A + B → C reaction fronts

A. Bigaj, V. Upadhyay, L. Rongy

J. Chem. Phys. 160, 064705 (2024)

https://doi.org/10.1063/5.0187785

Published: February 2024

View article titled, Thermal effects on chemically induced Marangoni convection around A + B → C reaction fronts

Includes: Supplementary data

Journal Articles

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

Haiyi Wu, Chenxing Liang, Jinu Jeong, N. R. Aluru

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

Includes: Supplementary data

Journal Articles

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

Sangyoub Lee, Sergey D. Traytak, Kazuhiko Seki

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

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

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

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

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

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

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

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

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

Includes: Supplementary data

NARROW

Topics

Heterogeneous dynamics in aging phosphate-based geopolymer

Copper catastrophic oxidation: Theory and mechanisms

Loss of bimolecular reactions in reaction–diffusion master equations is consistent with diffusion limited reaction kinetics in the mean field limit

Structuring in thin films during meniscus-guided deposition

Hydrogen diffusion on Ni(100): A combined machine-learning, ring polymer molecular dynamics, and kinetic Monte Carlo study

Effective diffusion along the backbone of combs with finite-span 1D and 2D fingers

Dynamic density functional theory of polymers with salt in electric fields

A meshless stochastic method for Poisson–Nernst–Planck equations

Voltage mapping in subcellular nanodomains using electro-diffusion modeling

Unsaturation effects on lipid transmembrane asymmetry

Dissipative particle dynamics for coarse-grained models

Effect of polyacid architecture and polycation molecular weight on lateral diffusion within multilayer films

Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks

Thermal effects on chemically induced Marangoni convection around A + B → C reaction fronts

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

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

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

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

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

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

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