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Journal Articles

Maximum entropy inference of reaction–diffusion models

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Olga Movilla Miangolarra, Asmaa Eldesoukey, Ander Movilla Miangolarra, Tryphon T. Georgiou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194104 (2025)
https://doi.org/10.1063/5.0256659
Published: May 2025
View articletitled, Maximum entropy inference of reaction–diffusion models
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Journal Articles

Ab initio phase diagrams of binary alloys in the low solute concentration limit

Open Access
Shambhu Bhandari Sharma, Shailesh Mehta, Dario Alfè
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184502 (2025)
https://doi.org/10.1063/5.0264856
Published: May 2025
View articletitled, Ab initio phase diagrams of binary alloys in the low solute concentration limit
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Journal Articles

Thermodynamics for reduced models of polymer aggregation based on maximum entropy principle

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Xinyu Zhang, Haiyang Jia, Wuyue Yang, Liangrong Peng, Liu Hong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164901 (2025)
https://doi.org/10.1063/5.0252088
Published: April 2025
View articletitled, Thermodynamics for reduced models of polymer aggregation based on maximum entropy principle
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Journal Articles

Least popular vibrational entropy model provides the best accuracy and robustness

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Julia A. Velmiskina, Vadim I. Malyshev, Igor S. Gerasimov, Michael G. Medvedev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124115 (2025)
https://doi.org/10.1063/5.0255622
Published: March 2025
View articletitled, Least popular vibrational entropy model provides the best accuracy and robustness
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Journal Articles

Protein solvation: Site-specific hydrophilicity, hydrophobicity, counter ions, and interaction entropy

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Chao Zhang, Kaifang Huang, John Z. H. Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114103 (2025)
https://doi.org/10.1063/5.0249685
Published: March 2025
View articletitled, Protein solvation: Site-specific hydrophilicity, hydrophobicity, counter ions, and interaction entropy
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Journal Articles

Collective excitations in active solids featuring alignment interactions

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Yutaka Kinoshita, Nariya Uchida, Andreas M. Menzel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054906 (2025)
https://doi.org/10.1063/5.0244615
Published: February 2025
View articletitled, Collective excitations in active solids featuring alignment interactions
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Journal Articles

The interplay of heterogeneity and product detachment in templated polymer copying

Open Access
Jeremy E. B. Guntoro, Benjamin J. Qureshi, Thomas E. Ouldridge
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 055103 (2025)
https://doi.org/10.1063/5.0245687
Published: February 2025
View articletitled, The interplay of heterogeneity and product detachment in templated polymer copying
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Journal Articles

Entropy-based methods for formulating bottom-up ultra-coarse-grained models

Editor’s PickOpen Access
Patrick G. Sahrmann, Gregory A. Voth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 044102 (2025)
https://doi.org/10.1063/5.0244427
Published: January 2025
View articletitled, Entropy-based methods for formulating bottom-up ultra-coarse-grained models
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Journal Articles

Data science shows that entropy correlates with accelerated zeolite crystallization in Monte Carlo simulations

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Seungbo Hong, Giovanni Pireddu, Wei Fan, Rocio Semino, Scott M. Auerbach
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234708 (2024)
https://doi.org/10.1063/5.0238061
Published: December 2024
View articletitled, Data science shows that entropy correlates with accelerated zeolite crystallization in Monte Carlo simulations
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Journal Articles

Self-organization of Janus particles: Impact of hydrodynamic interactions in substrate consumption for structure formation

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J. D. Torrenegra-Rico, A. Arango-Restrepo, J. M. Rubí
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 224101 (2024)
https://doi.org/10.1063/5.0236588
Published: December 2024
View articletitled, Self-organization of Janus particles: Impact of hydrodynamic interactions in substrate consumption for structure formation
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Journal Articles

Linking excess entropy and acentric factor in spherical fluids

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Tae Jun Yoon, Ian H. Bell
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104301 (2024)
https://doi.org/10.1063/5.0216126
Published: September 2024
View articletitled, Linking excess entropy and acentric factor in spherical fluids
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Journal Articles

Entropy-favorable adsorption of polymer-grafted nanoparticles at fluid–fluid interfaces

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Bing Li, Pei-Lei Zhang, Zhao-Yan Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094905 (2024)
https://doi.org/10.1063/5.0230107
Published: September 2024
View articletitled, Entropy-favorable adsorption of polymer-grafted nanoparticles at fluid–fluid interfaces
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Journal Articles

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

Open Access
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 articletitled, The entropic origin of the enhancement of liquid diffusion close to a neutral confining surface
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Journal Articles

Understanding dynamics in coarse-grained models. IV. Connection of fine-grained and coarse-grained dynamics with the Stokes–Einstein and Stokes–Einstein–Debye relations

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Jaehyeok Jin, Gregory A. Voth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034114 (2024)
https://doi.org/10.1063/5.0212973
Published: July 2024
View articletitled, Understanding dynamics in coarse-grained models. IV. Connection of fine-grained and coarse-grained dynamics with the Stokes–Einstein and Stokes–Einstein–Debye relations
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Journal Articles

Exchange–correlation entropy from the generalized thermal adiabatic connection

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Brittany P. Harding, Zachary Mauri, Vera W. Xie, Aurora Pribram-Jones
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154108 (2024)
https://doi.org/10.1063/5.0196650
Published: April 2024
View articletitled, Exchange–correlation entropy from the generalized thermal adiabatic connection
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Journal Articles

Encoding prior knowledge in ensemble refinement

Open Access
Jürgen Köfinger, Gerhard Hummer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114111 (2024)
https://doi.org/10.1063/5.0189901
Published: March 2024
View articletitled, Encoding prior knowledge in ensemble refinement
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Journal Articles

Influence of repulsion on entropy scaling and density scaling of monatomic fluids

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Denis Saric, Ian H. Bell, Gabriela Guevara-Carrion, Jadran Vrabec
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 104503 (2024)
https://doi.org/10.1063/5.0196592
Published: March 2024
View articletitled, Influence of repulsion on entropy scaling and density scaling of monatomic fluids
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Includes: Supplementary data
Journal Articles

An entropy generation approach to the molecular recoiling stress relaxation in thin nonequilibrated polymer films

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Mithun Madhusudanan, Mithun Chowdhury
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 014904 (2024)
https://doi.org/10.1063/5.0185728
Published: January 2024
View articletitled, An entropy generation approach to the molecular recoiling stress relaxation in thin nonequilibrated polymer films
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Includes: Supplementary data
Journal Articles

Adsorption thermodynamics and kinetics of nanomaterials: theory and experimental insight into nano-effect

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Mengying Wang, Yongqiang Xue, Jianping Du
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234106 (2023)
https://doi.org/10.1063/5.0186450
Published: December 2023
View articletitled, Adsorption thermodynamics and kinetics of nanomaterials: theory and experimental insight into nano-effect
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Includes: Supplementary data
Journal Articles

Harmonic models and molecular dynamics simulations of isomorph behavior of Lennard-Jones fluids: Excess entropy and high temperature limiting behavior

Open Access
D. M. Heyes, D. Dini, S. Pieprzyk, A. C. Brańka
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 224504 (2023)
https://doi.org/10.1063/5.0177185
Published: December 2023
View articletitled, Harmonic models and molecular dynamics simulations of isomorph behavior of Lennard-Jones fluids: Excess entropy and high temperature limiting behavior
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