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Journal Articles

Interactions of clathrate hydrate promoters sodium dodecyl sulfate and tetrahydrofuran investigated using ¹H diffusion nuclear magnetic resonance at hydrate-forming conditions

Zoe Adkins, Yuan Yang, Ryan L. Hartman, Carolyn A. Koh

J. Chem. Phys. 161, 094502 (2024)

https://doi.org/10.1063/5.0221008

Published: September 2024

View article titled, Interactions of clathrate hydrate promoters sodium dodecyl sulfate and tetrahydrofuran investigated using 1H diffusion nuclear magnetic resonance at hydrate-forming conditions

Journal Articles

Multiparticle collision dynamics simulations of hydrodynamic interactions in colloidal suspensions: How well does the discrete particle approach do at short range?

Ying-Shuo Peng, Talid Sinno

J. Chem. Phys. 160, 174121 (2024)

https://doi.org/10.1063/5.0197818

Published: May 2024

View article titled, Multiparticle collision dynamics simulations of hydrodynamic interactions in colloidal suspensions: How well does the discrete particle approach do at short range?

Includes: Supplementary data

Journal Articles

A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions

Susumu Okazaki

J. Chem. Phys. 160, 174111 (2024)

https://doi.org/10.1063/5.0204129

Published: May 2024

View article titled, A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions

Journal Articles

Dynamics accelerate the kinetics of ion diffusion through channels: Continuous-time random walk models beyond the mean field approximation

Ronnie Mondal, Valerie Vaissier Welborn

J. Chem. Phys. 160, 144109 (2024)

https://doi.org/10.1063/5.0188469

Published: April 2024

View article titled, Dynamics accelerate the kinetics of ion diffusion through channels: Continuous-time random walk models beyond the mean field approximation

Includes: Supplementary data

Journal Articles

Interfacial exchange dynamics of biomolecular condensates are highly sensitive to client interactions

Ushnish Rana, Ned S. Wingreen, Clifford P. Brangwynne, Athanassios Z. Panagiotopoulos

J. Chem. Phys. 160, 145102 (2024)

https://doi.org/10.1063/5.0188461

Published: April 2024

View article titled, Interfacial exchange dynamics of biomolecular condensates are highly sensitive to client interactions

Includes: Supplementary data

Journal Articles

Computing the frequency-dependent NMR relaxation of ¹H nuclei in liquid water

Dietmar Paschek, Johanna Busch, Eduard Mock, Ralf Ludwig, Anne Strate

J. Chem. Phys. 160, 074102 (2024)

https://doi.org/10.1063/5.0191052

Published: February 2024

View article titled, Computing the frequency-dependent NMR relaxation of 1H nuclei in liquid water

Journal Articles

Assessing OPLS-based force fields for investigating the characteristics of imidazolium-based dicationic ionic liquids: A comparative study with AIMD simulations and experimental findings

Zahra Ostadsharif Memar, Majid Moosavi

J. Chem. Phys. 159, 244504 (2023)

https://doi.org/10.1063/5.0180900

Published: December 2023

View article titled, Assessing OPLS-based force fields for investigating the characteristics of imidazolium-based dicationic ionic liquids: A comparative study with AIMD simulations and experimental findings

Journal Articles

Exploring plasmonic effect on exciton transport: A theoretical insight from macroscopic quantum electrodynamics

Shih-Han Weng, Liang-Yan Hsu, Wendu Ding

J. Chem. Phys. 159, 154701 (2023)

https://doi.org/10.1063/5.0165501

Published: October 2023

View article titled, Exploring plasmonic effect on exciton transport: A theoretical insight from macroscopic quantum electrodynamics

Includes: Supplementary data

Journal Articles

Diffusion coefficients of linear trimer particles

Anton Lüders, Bastian Heß, Peter Nielaba

J. Chem. Phys. 159, 054901 (2023)

https://doi.org/10.1063/5.0158286

Published: August 2023

View article titled, Diffusion coefficients of linear trimer particles

Includes: Supplementary data

Journal Articles

Understanding the role of polymers on the nucleating behavior of water in dilute supercooled solutions

Aindrila Indra, Mangesh Bhendale, Jayant K. Singh

J. Chem. Phys. 159, 044502 (2023)

https://doi.org/10.1063/5.0153670

Published: July 2023

View article titled, Understanding the role of polymers on the nucleating behavior of water in dilute supercooled solutions

Includes: Supplementary data

Journal Articles

Revised Enskog theory for Mie fluids: Prediction of diffusion coefficients, thermal diffusion coefficients, viscosities, and thermal conductivities

Vegard G. Jervell, Øivind Wilhelmsen

J. Chem. Phys. 158, 224101 (2023)

https://doi.org/10.1063/5.0149865

Published: June 2023

View article titled, Revised Enskog theory for Mie fluids: Prediction of diffusion coefficients, thermal diffusion coefficients, viscosities, and thermal conductivities

Includes: Supplementary data

Journal Articles

Dissipatons as generalized Brownian particles for open quantum systems: Dissipaton-embedded quantum master equation

Xiang Li, Yu Su, Zi-Hao Chen, Yao Wang, Rui-Xue Xu, Xiao Zheng, YiJing Yan

J. Chem. Phys. 158, 214110 (2023)

https://doi.org/10.1063/5.0151239

Published: June 2023

View article titled, Dissipatons as generalized Brownian particles for open quantum systems: Dissipaton-embedded quantum master equation

Journal Articles

The kinetics of the PuO₂ to Pu₂O₃ conversion

L. N. Dinh, S. B. Donald, J. A. Stanford, C. K. Saw, R. Gollott, J. M. Haschke, W. McLean, II

J. Chem. Phys. 158, 134703 (2023)

https://doi.org/10.1063/5.0145400

Published: April 2023

View article titled, The kinetics of the PuO2 to Pu2O3 conversion

Journal Articles

Theoretical analysis of flow effects in spatially encoded diffusion NMR

Rituraj Mishra, Jean-Nicolas Dumez

J. Chem. Phys. 158, 014204 (2023)

https://doi.org/10.1063/5.0130125

Published: January 2023

View article titled, Theoretical analysis of flow effects in spatially encoded diffusion NMR

Journal Articles

Modeling gas permeation mechanisms through 2D membranes: Comparison between a phenomenological model and extensive molecular simulations

Juncheng Guo, Guillaume Galliero, Romain Vermorel

J. Chem. Phys. 157, 224704 (2022)

https://doi.org/10.1063/5.0128632

Published: December 2022

View article titled, Modeling gas permeation mechanisms through 2D membranes: Comparison between a phenomenological model and extensive molecular simulations

Includes: Supplementary data

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

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

Includes: Supplementary data

Journal Articles

Accurate diffusion coefficients of the excess proton and hydroxide in water via extensive ab initio simulations with different schemes

Daniel Muñoz-Santiburcio

J. Chem. Phys. 157, 024504 (2022)

https://doi.org/10.1063/5.0093958

Published: July 2022

View article titled, Accurate diffusion coefficients of the excess proton and hydroxide in water via extensive ab initio simulations with different schemes

Includes: Supplementary data

Journal Articles

Finite-size effects in the diffusion dynamics of a glass-forming binary mixture with large size ratio

Vinay Vaibhav, Jürgen Horbach, Pinaki Chaudhuri

J. Chem. Phys. 156, 244501 (2022)

https://doi.org/10.1063/5.0090330

Published: June 2022

View article titled, Finite-size effects in the diffusion dynamics of a glass-forming binary mixture with large size ratio

Includes: Supplementary data

Journal Articles

Omnidirectional exciton diffusion in quasi-2D hybrid organic–inorganic perovskites

Zhi-Gang Yu

J. Chem. Phys. 156, 124706 (2022)

https://doi.org/10.1063/5.0076131

Published: March 2022

View article titled, Omnidirectional exciton diffusion in quasi-2D hybrid organic–inorganic perovskites

Journal Articles

How to produce confidence intervals instead of confidence tricks: Representative sampling for molecular simulations of fluid self-diffusion under nanoscale confinement

Yuanhao Li, Gerald J. Wang

J. Chem. Phys. 156, 114113 (2022)

https://doi.org/10.1063/5.0081707

Published: March 2022

View article titled, How to produce confidence intervals instead of confidence tricks: Representative sampling for molecular simulations of fluid self-diffusion under nanoscale confinement

NARROW

Topics

Interactions of clathrate hydrate promoters sodium dodecyl sulfate and tetrahydrofuran investigated using ¹H diffusion nuclear magnetic resonance at hydrate-forming conditions

Multiparticle collision dynamics simulations of hydrodynamic interactions in colloidal suspensions: How well does the discrete particle approach do at short range?

A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions

Dynamics accelerate the kinetics of ion diffusion through channels: Continuous-time random walk models beyond the mean field approximation

Interfacial exchange dynamics of biomolecular condensates are highly sensitive to client interactions

Computing the frequency-dependent NMR relaxation of ¹H nuclei in liquid water

Assessing OPLS-based force fields for investigating the characteristics of imidazolium-based dicationic ionic liquids: A comparative study with AIMD simulations and experimental findings

Exploring plasmonic effect on exciton transport: A theoretical insight from macroscopic quantum electrodynamics

Diffusion coefficients of linear trimer particles

Understanding the role of polymers on the nucleating behavior of water in dilute supercooled solutions

Revised Enskog theory for Mie fluids: Prediction of diffusion coefficients, thermal diffusion coefficients, viscosities, and thermal conductivities

Dissipatons as generalized Brownian particles for open quantum systems: Dissipaton-embedded quantum master equation

The kinetics of the PuO₂ to Pu₂O₃ conversion

Theoretical analysis of flow effects in spatially encoded diffusion NMR

Modeling gas permeation mechanisms through 2D membranes: Comparison between a phenomenological model and extensive molecular simulations

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

Accurate diffusion coefficients of the excess proton and hydroxide in water via extensive ab initio simulations with different schemes

Finite-size effects in the diffusion dynamics of a glass-forming binary mixture with large size ratio

Omnidirectional exciton diffusion in quasi-2D hybrid organic–inorganic perovskites

How to produce confidence intervals instead of confidence tricks: Representative sampling for molecular simulations of fluid self-diffusion under nanoscale confinement

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