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Journal Articles

A microscopic approach to crystallization: Challenging the classical/non-classical dichotomy

James F. Lutsko, Cédric Schoonen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104502 (2024)
https://doi.org/10.1063/5.0225658
Published: September 2024
View article titled, A microscopic approach to crystallization: Challenging the classical/non-classical dichotomy
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Journal Articles

Accelerated convergence via adiabatic sampling for adsorption and desorption processes

Editor’s Pick
Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104104 (2024)
https://doi.org/10.1063/5.0223486
Published: September 2024
View article titled, Accelerated convergence via adiabatic sampling for adsorption and desorption processes
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Journal Articles

Electric field modulated configuration and orientation of aqueous molecule chains

Jiang Wang, Zhiling Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094305 (2024)
https://doi.org/10.1063/5.0222122
Published: September 2024
View article titled, Electric field modulated configuration and orientation of aqueous molecule chains
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Journal Articles

Selective adsorption of divalent and trivalent cations in porous electrodes

Yusuke Kawai, Yuji Yamamoto, Kenji Kiyohara
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094701 (2024)
https://doi.org/10.1063/5.0222272
Published: September 2024
View article titled, Selective adsorption of divalent and trivalent cations in porous electrodes
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Journal Articles

A density of states-based approach to determine temperature-dependent aggregation rates

L. F. Trugilho, S. Auer, L. G. Rizzi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 051101 (2024)
https://doi.org/10.1063/5.0221950
Published: August 2024
View article titled, A density of states-based approach to determine temperature-dependent aggregation rates
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Journal Articles

The thermodynamic effects of solute on void nucleation in Mg alloys

Vicente Munizaga, Michael L. Falk
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044509 (2024)
https://doi.org/10.1063/5.0196513
Published: July 2024
View article titled, The thermodynamic effects of solute on void nucleation in Mg alloys
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Journal Articles

Extension of the lattice-based aggregation-volume-bias Monte Carlo approach to molecular crystals: Quantitative calculations on the thermodynamic stability of the urea polymorphs

Bin Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044115 (2024)
https://doi.org/10.1063/5.0220812
Published: July 2024
View article titled, Extension of the lattice-based aggregation-volume-bias Monte Carlo approach to molecular crystals: Quantitative calculations on the thermodynamic stability of the urea polymorphs
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Journal Articles

Harvesting nucleating structures in nanoparticle crystallization: The example of gold, silver, and iron

Arthur France-Lanord, Sarath Menon, Julien Lam
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044108 (2024)
https://doi.org/10.1063/5.0200850
Published: July 2024
View article titled, Harvesting nucleating structures in nanoparticle crystallization: The example of gold, silver, and iron
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Journal Articles

Optimization of the resampling method in the weighted ensemble simulation toolkit with parallelization and analysis (WESTPA)

Dennis Plotnikov, Surl-Hee Ahn
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 046101 (2024)
https://doi.org/10.1063/5.0197141
Published: July 2024
View article titled, Optimization of the resampling method in the weighted ensemble simulation toolkit with parallelization and analysis (WESTPA)
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Journal Articles

Diffusionless rotator–crystal transitions in colloidal truncated cubes

Abhishek Kumar Sharma, Fernando A. Escobedo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034509 (2024)
https://doi.org/10.1063/5.0216886
Published: July 2024
View article titled, Diffusionless rotator–crystal transitions in colloidal truncated cubes
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Journal Articles

A methodology of quantifying membrane permeability based on returning probability theory and molecular dynamics simulation

Yuya Matsubara, Ryo Okabe, Ren Masayama, Nozomi Morishita Watanabe, Hiroshi Umakoshi, Kento Kasahara, Nobuyuki Matubayasi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024108 (2024)
https://doi.org/10.1063/5.0214401
Published: July 2024
View article titled, A methodology of quantifying membrane permeability based on returning probability theory and molecular dynamics simulation
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Journal Articles

Nonlinear composition dependence of hydrogen bond lifetime in water–DMSO binary mixtures: The role of hydrophobic interaction

Sangita Mondal, Biman Bagchi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024502 (2024)
https://doi.org/10.1063/5.0213536
Published: July 2024
View article titled, Nonlinear composition dependence of hydrogen bond lifetime in water–DMSO binary mixtures: The role of hydrophobic interaction
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Journal Articles

From 2e− to 4e− pathway in the alkaline oxygen reduction reaction on Au(100): Kinetic circumvention of the volcano curve

Yuke Li, Bing-Yu Liu, Yanxia Chen, Zhi-Feng Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 244705 (2024)
https://doi.org/10.1063/5.0211477
Published: June 2024
View article titled, From 2e<sup>−</sup> to 4e<sup>−</sup> pathway in the alkaline oxygen reduction reaction on Au(100): Kinetic circumvention of the volcano curve
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Journal Articles

Mesomorphology of clathrate hydrates from molecular ordering

Featured
Carlos L. Bassani, Michael Engel, Amadeu K. Sum
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 190901 (2024)
https://doi.org/10.1063/5.0200516
Published: May 2024
View article titled, Mesomorphology of clathrate hydrates from molecular ordering