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Journal Articles

Dye–quencher pair screening for efficient photo-CIDNP: The role of molecular diffusion

Editor’s Pick
Toshiteru Tada, Takuya Shimajiri, Koki Nishimura, Naoto Matsumoto, Nobuhiro Yanai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104302 (2025)
https://doi.org/10.1063/5.0253296
Published: March 2025
View article titled, Dye–quencher pair screening for efficient photo-CIDNP: The role of molecular diffusion
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Journal Articles

The role of functionalization in the translocation of peptides through multilayer graphene nanopores

Hareesh Suresh, Navaneeth Haridasan, Binu Varghese, Sarith P. Sathian
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 064701 (2025)
https://doi.org/10.1063/5.0249099
Published: February 2025
View article titled, The role of functionalization in the translocation of peptides through multilayer graphene nanopores
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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
Journal: The Journal of Chemical Physics
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
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Journal Articles

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

J. Steffen, A. Alibakhshi
Journal: The Journal of Chemical Physics
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
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Journal Articles

Molecular diffusion in aqueous methanol solutions: The combined influence of hydrogen bonding and hydrophobic ends

Jianzhuo Zhu, Qian Zhang, Liang Ma, Sheng Wang, Ying Ma, Xiangyi Duan, Xiaoyu Cao, Zhihang Fang, Yang Liu, Yong Wei, Chao Feng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174506 (2024)
https://doi.org/10.1063/5.0233900
Published: November 2024
View article titled, Molecular diffusion in aqueous methanol solutions: The combined influence of hydrogen bonding and hydrophobic ends
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Journal Articles

The entropic origin of the enhancement of liquid diffusion close to a neutral confining surface

Lorenzo Agosta, Wim Briels, Kersti Hermansson, Mikhail Dzugutov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 091102 (2024)
https://doi.org/10.1063/5.0224016
Published: September 2024
View article titled, The entropic origin of the enhancement of liquid diffusion close to a neutral confining surface
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Journal Articles

Diffusion of proteins in crowded solutions studied by docking-based modeling

Amar Singh, Petras J. Kundrotas, Ilya A. Vakser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 095101 (2024)
https://doi.org/10.1063/5.0220545
Published: September 2024
View article titled, Diffusion of proteins in crowded solutions studied by docking-based modeling
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Journal Articles

Influence of Zr aggregation on Li-ion conductivity of amorphous solid-state electrolyte Li–La–Zr–O

Dexin Zhang, Yiwei You, Chundong Zhao, Xinrui Cao, Tie-Yu Lü, Zi-Zhong Zhu, Shunqing Wu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114701 (2024)
https://doi.org/10.1063/5.0174779
Published: March 2024
View article titled, Influence of Zr aggregation on Li-ion conductivity of amorphous solid-state electrolyte Li–La–Zr–O
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Includes: Supplementary data
Journal Articles

ReaxFF molecular dynamics simulations of methane clathrate combustion

Dongsheng Bai, Jie Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094710 (2024)
https://doi.org/10.1063/5.0189469
Published: March 2024
View article titled, ReaxFF molecular dynamics simulations of methane clathrate combustion
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Journal Articles

Cations impact radical reaction dynamics in concentrated multicomponent aqueous solutions

Emily T. Nienhuis, Trent R. Graham, Nicolas L. D’Annunzio, Malgorzata I. Kowalska, Jay A. LaVerne, Thomas M. Orlando, Jacob G. Reynolds, Donald M. Camaioni, Kevin M. Rosso, Carolyn I. Pearce, Eric D. Walter
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224503 (2023)
https://doi.org/10.1063/5.0153132
Published: June 2023
View article titled, Cations impact radical reaction dynamics in concentrated multicomponent aqueous solutions
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Includes: Supplementary data
Journal Articles

Influence of coverage on adsorbate diffusion measurements at electrode surfaces by in situ linear optical diffraction

Lasse Kattwinkel, Olaf M. Magnussen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164201 (2023)
https://doi.org/10.1063/5.0143049
Published: April 2023
View article titled, Influence of coverage on adsorbate diffusion measurements at electrode surfaces by <em>in situ</em> linear optical diffraction
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Includes: Supplementary data
Journal Articles

Diffusion growth mechanism of penta-twinned Ag nanocrystals from decahedral seeds

Jianming Cui, Saksham Phul, Kristen A. Fichthorn
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164707 (2023)
https://doi.org/10.1063/5.0146305
Published: April 2023
View article titled, Diffusion growth mechanism of penta-twinned Ag nanocrystals from decahedral seeds
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Includes: Supplementary data
Journal Articles

Molecular dynamics simulation studies of 1,3-dimethyl imidazolium nitrate ionic liquid with water

Iana V. Solovyova, Shizhong Yang, Oleg N. Starovoytov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 084505 (2023)
https://doi.org/10.1063/5.0134465
Published: February 2023
View article titled, Molecular dynamics simulation studies of 1,3-dimethyl imidazolium nitrate ionic liquid with water
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Includes: Supplementary data
Journal Articles

A probabilistic microkinetic modeling framework for catalytic surface reactions

Aditya Kumar, Abhijit Chatterjee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 024109 (2023)
https://doi.org/10.1063/5.0132877
Published: January 2023
View article titled, A probabilistic microkinetic modeling framework for catalytic surface reactions
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Journal Articles

A Gaussian jump process formulation of the reaction–diffusion master equation enables faster exact stochastic simulations

Tina Subic, Ivo F. Sbalzarini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 194110 (2022)
https://doi.org/10.1063/5.0123073
Published: November 2022
View article titled, A Gaussian jump process formulation of the reaction–diffusion master equation enables faster exact stochastic simulations
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Journal Articles

OptiBoost: A method for choosing a safe and efficient boost for the bond-boost method in accelerated molecular dynamics simulations with hyperdynamics

Jianming Cui, Kristen A. Fichthorn
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 204107 (2022)
https://doi.org/10.1063/5.0088521
Published: May 2022
View article titled, OptiBoost: A method for choosing a safe and efficient boost for the bond-boost method in accelerated molecular dynamics simulations with hyperdynamics
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Journal Articles

Dynamic Monte Carlo calculation generating particle trajectories that satisfy the diffusion equation for heterogeneous systems with a position-dependent diffusion coefficient and free energy

Tetsuro Nagai, Akira Yoshimori, Susumu Okazaki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 154506 (2022)
https://doi.org/10.1063/5.0086949
Published: April 2022
View article titled, Dynamic Monte Carlo calculation generating particle trajectories that satisfy the diffusion equation for heterogeneous systems with a position-dependent diffusion coefficient and free energy
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Includes: Supplementary data
Journal Articles

Phase transitions affected by natural and forceful molecular interconversion

Thomas J. Longo, Mikhail A. Anisimov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 084502 (2022)
https://doi.org/10.1063/5.0081180
Published: February 2022
View article titled, Phase transitions affected by natural and forceful molecular interconversion
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Journal Articles

Intrinsic diffusion resistance of a membrane channel, mean first-passage times between its ends, and equilibrium unidirectional fluxes

Alexander M. Berezhkovskii, Sergey M. Bezrukov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 071103 (2022)
https://doi.org/10.1063/5.0082482
Published: February 2022
View article titled, Intrinsic diffusion resistance of a membrane channel, mean first-passage times between its ends, and equilibrium unidirectional fluxes
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Journal Articles

Bayesian estimation of the hydroxyl radical diffusion coefficient at low temperature and high pressure from atomistic molecular dynamics

Carter T. Butts, Rachel W. Martin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 194504 (2021)
https://doi.org/10.1063/5.0064995
Published: November 2021
View article titled, Bayesian estimation of the hydroxyl radical diffusion coefficient at low temperature and high pressure from atomistic molecular dynamics
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Includes: Supplementary data