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Journal Articles

The Gibbs method extended to nanothermodynamics and exemplified by evaluations of the surface, line, and point excess energies for icosahedral metal nanoclusters

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V. M. Samsonov, S. A. Vasilyev, I. V. Talyzin, K. K. Nebyvalova, V. V. Puytov, I. V. Karakeyan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074304 (2025)
https://doi.org/10.1063/5.0250339
Published: February 2025
View articletitled, The Gibbs method extended to nanothermodynamics and exemplified by evaluations of the surface, line, and point excess energies for icosahedral metal nanoclusters
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Journal Articles

Applicability of the thermodynamic and mechanical route to Young’s equation for rigid and flexible solids: A molecular dynamics simulations study of a Lennard-Jones system model

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Fulu Zhou, Nicodemo Di Pasquale, Paola Carbone
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054119 (2025)
https://doi.org/10.1063/5.0244126
Published: February 2025
View articletitled, Applicability of the thermodynamic and mechanical route to Young’s equation for rigid and flexible solids: A molecular dynamics simulations study of a Lennard-Jones system model
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Journal Articles

Evolution of liquid phase during homogenous non-equilibrium melting of Ta at superheating temperature

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Yihan Wang, Tianmin Shao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054503 (2024)
https://doi.org/10.1063/5.0210714
Published: August 2024
View articletitled, Evolution of liquid phase during homogenous non-equilibrium melting of Ta at superheating temperature
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Journal Articles

Exploring surface properties and premelting in crystals

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Azat O. Tipeev, Alexander L. Gurashkin, Edgar D. Zanotto
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224705 (2024)
https://doi.org/10.1063/5.0210127
Published: June 2024
View articletitled, Exploring surface properties and premelting in crystals
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Journal Articles

Second inflection point of supercooled water surface tension induced by hydrogen bonds: A molecular-dynamics study

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Fawaz Hrahsheh, Inshad Jum’h, Gerald Wilemski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114504 (2024)
https://doi.org/10.1063/5.0185832
Published: March 2024
View articletitled, Second inflection point of supercooled water surface tension induced by hydrogen bonds: A molecular-dynamics study
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Includes: Supplementary data
Journal Articles

Hierarchical approximations to the nucleation work in the entire range of metastability

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Dimo Kashchiev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094501 (2023)
https://doi.org/10.1063/5.0164821
Published: September 2023
View articletitled, Hierarchical approximations to the nucleation work in the entire range of metastability
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Includes: Supplementary data
Journal Articles

Structural transformations in single-crystalline AgPd nanoalloys from multiscale deep potential molecular dynamics

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Longfei Guo, Tao Jin, Shuang Shan, Quan Tang, Zhen Li, Chongyang Wang, Junpeng Wang, Bowei Pan, Qiao Wang, Fuyi Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024702 (2023)
https://doi.org/10.1063/5.0158918
Published: July 2023
View articletitled, Structural transformations in single-crystalline AgPd nanoalloys from multiscale deep potential molecular dynamics
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Includes: Supplementary data
Journal Articles

Nonequilibrium configurations of swelling polymer brush layers induced by spreading drops of weakly volatile oil

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Özlem Kap, Simon Hartmann, Harmen Hoek, Sissi de Beer, Igor Siretanu, Uwe Thiele, Frieder Mugele
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174903 (2023)
https://doi.org/10.1063/5.0146779
Published: May 2023
View articletitled, Nonequilibrium configurations of swelling polymer brush layers induced by spreading drops of weakly volatile oil
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Includes: Supplementary data
Journal Articles

Nucleation kinetics model for primary crystallization in Al–Y–Fe metallic glass

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Tianrui Duan, Ye Shen, Seth D. Imhoff, Feng Yi, Paul M. Voyles, John H. Perepezko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 064504 (2023)
https://doi.org/10.1063/5.0135730
Published: February 2023
View articletitled, Nucleation kinetics model for primary crystallization in Al–Y–Fe metallic glass
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Includes: Supplementary data
Journal Articles

Chemical potential and surface free energy of a hard spherical particle in hard-sphere fluid over the full range of particle diameters

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Ruslan L. Davidchack, Brian B. Laird
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 074701 (2022)
https://doi.org/10.1063/5.0100073
Published: August 2022
View articletitled, Chemical potential and surface free energy of a hard spherical particle in hard-sphere fluid over the full range of particle diameters
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Journal Articles

Intermolecular forces at ice and water interfaces: Premelting, surface freezing, and regelation

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Juan Luengo-Márquez, Fernando Izquierdo-Ruiz, Luis G. MacDowell
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 044704 (2022)
https://doi.org/10.1063/5.0097378
Published: August 2022
View articletitled, Intermolecular forces at ice and water interfaces: Premelting, surface freezing, and regelation
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Includes: Supplementary data
Journal Articles

Modeling magnesium surfaces and their dissolution in an aqueous environment using an implicit solvent model

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Alex Aziz, Javier Carrasco
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 174702 (2022)
https://doi.org/10.1063/5.0087683
Published: May 2022
View articletitled, Modeling magnesium surfaces and their dissolution in an aqueous environment using an implicit solvent model
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Includes: Supplementary data
Journal Articles

Direct determination of Lennard-Jones crystal surface free energy by a computational cleavage method

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Azat O. Tipeev, José P. Rino, Edgar D. Zanotto
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 094101 (2021)
https://doi.org/10.1063/5.0059882
Published: September 2021
View articletitled, Direct determination of Lennard-Jones crystal surface free energy by a computational cleavage method
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Journal Articles

The role of three-dimensional bulk clusters in determining surface morphologies of intermetallic compounds: Quasicrystals to clathrates

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É. Gaudry, J. Ledieu, V. Fournée
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 124706 (2021)
https://doi.org/10.1063/5.0038103
Published: March 2021
View articletitled, The role of three-dimensional bulk clusters in determining surface morphologies of intermetallic compounds: Quasicrystals to clathrates
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Journal Articles

Mechanism of surface freezing of alkanes

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Viraj P. Modak, Barbara E. Wyslouzil, Sherwin J. Singer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 224501 (2020)
https://doi.org/10.1063/5.0031761
Published: December 2020
View articletitled, Mechanism of surface freezing of alkanes
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Includes: Supplementary data
Journal Articles

Shuttleworth equation: A molecular simulations perspective

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Nicodemo Di Pasquale, Ruslan L. Davidchack
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 154705 (2020)
https://doi.org/10.1063/5.0028219
Published: October 2020
View articletitled, Shuttleworth equation: A molecular simulations perspective
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Includes: Supplementary data
Journal Articles

Nucleation work, surface tension, and Gibbs–Tolman length for nucleus of any size

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Dimo Kashchiev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 124509 (2020)
https://doi.org/10.1063/5.0021337
Published: September 2020
View articletitled, Nucleation work, surface tension, and Gibbs–Tolman length for nucleus of any size
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Journal Articles

Antifreeze proteins and homogeneous nucleation: On the physical determinants impeding ice crystal growth

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Valentino Bianco, Jorge R. Espinosa, Carlos Vega
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 091102 (2020)
https://doi.org/10.1063/5.0023211
Published: September 2020
View articletitled, Antifreeze proteins and homogeneous nucleation: On the physical determinants impeding ice crystal growth
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Includes: Supplementary data
Journal Articles

Molecular dynamics simulations of interfacial properties of the CO2–water and CO2–CH4–water systems

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Parisa Naeiji, Tom K. Woo, Saman Alavi, Ryo Ohmura
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 044701 (2020)
https://doi.org/10.1063/5.0008114
Published: July 2020
View articletitled, Molecular dynamics simulations of interfacial properties of the CO2–water and CO2–CH4–water systems
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Includes: Supplementary data
Journal Articles

Ogre: A Python package for molecular crystal surface generation with applications to surface energy and crystal habit prediction

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Shuyang Yang, Imanuel Bier, Wen Wen, Jiawei Zhan, Saeed Moayedpour, Noa Marom
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 244122 (2020)
https://doi.org/10.1063/5.0010615
Published: June 2020
View articletitled, Ogre: A Python package for molecular crystal surface generation with applications to surface energy and crystal habit prediction
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Includes: Supplementary data