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Journal Articles

Adaptive resolution force probe simulations: Coarse graining in the ideal gas approximation

Marco Oestereich, Jürgen Gauss, Gregor Diezemann
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 154903 (2024)
https://doi.org/10.1063/5.0228198
Published: October 2024
View article titled, Adaptive resolution force probe simulations: Coarse graining in the ideal gas approximation
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Journal Articles

Stability and cavitation of nanobubble: Insights from large-scale atomistic molecular dynamics simulations

Viet Hoang Man, Mai Suan Li, Philippe Derreumaux, Phuong H. Nguyen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 134503 (2024)
https://doi.org/10.1063/5.0230903
Published: October 2024
View article titled, Stability and cavitation of nanobubble: Insights from large-scale atomistic molecular dynamics simulations
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Journal Articles

A quantitative theory and atomistic simulation study on the soft-sphere crystal–melt interfacial properties. I. Kinetic coefficients

Ya-Shen Wang, Xin Zhang, Zun Liang, Hong-Tao Liang, Yang Yang, Brian B. Laird
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084708 (2024)
https://doi.org/10.1063/5.0216556
Published: August 2024
View article titled, A quantitative theory and atomistic simulation study on the soft-sphere crystal–melt interfacial properties. I. Kinetic coefficients
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Journal Articles

Expanding density-correlation machine learning representations for anisotropic coarse-grained particles

Arthur Lin, Kevin K. Huguenin-Dumittan, Yong-Cheol Cho, Jigyasa Nigam, Rose K. Cersonsky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 074112 (2024)
https://doi.org/10.1063/5.0210910
Published: August 2024
View article titled, Expanding density-correlation machine learning representations for anisotropic coarse-grained particles
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Journal Articles

Generating proton-disordered ice configurations using orientational simulated annealing

Vitor Fidalgo Cândido, Roberto Gomes de Aguiar Veiga, Maurice de Koning
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 066101 (2024)
https://doi.org/10.1063/5.0220111
Published: August 2024
View article titled, Generating proton-disordered ice configurations using orientational simulated annealing
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Journal Articles

Determination of γ/γ′ interface free energy for solid state precipitation in Ni–Al alloys from molecular dynamics simulation

Jacob P. Tavenner, Mikhail I. Mendelev, Raymond Neuberger, Raymundo Arroyave, Richard Otis, John W. Lawson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 041102 (2024)
https://doi.org/10.1063/5.0217993
Published: July 2024
View article titled, Determination of γ/γ′ interface free energy for solid state precipitation in Ni–Al alloys from molecular dynamics simulation
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Journal Articles

Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms

Sebastian Kokott, Florian Merz, Yi Yao, Christian Carbogno, Mariana Rossi, Ville Havu, Markus Rampp, Matthias Scheffler, Volker Blum
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024112 (2024)
https://doi.org/10.1063/5.0208103
Published: July 2024
View article titled, Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms
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Journal Articles

A comparative study of polyethylene oxide (PEO) using different coarse-graining methods

Sanjeet Kumar Singh, Diego Pantano, Arnaud Prebe, Armand Soldera
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224904 (2024)
https://doi.org/10.1063/5.0203496
Published: June 2024
View article titled, A comparative study of polyethylene oxide (PEO) using different coarse-graining methods
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Journal Articles

Thermophysical properties and unexpected viscosity of liquid (U, Zr): An atomistic investigation

J. Tranchida, F. Nicaud, B. W. Beeler, E. Bourasseau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 214507 (2024)
https://doi.org/10.1063/5.0203177
Published: June 2024
View article titled, Thermophysical properties and unexpected viscosity of liquid (U, Zr): An atomistic investigation
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Journal Articles

Latent-to-sensible heat conversion kinetics during nanoparticle coalescence

Abhilash Ojha, Tomoya Tamadate, Christopher J. Hogan,, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 214305 (2024)
https://doi.org/10.1063/5.0206634
Published: June 2024
View article titled, Latent-to-sensible heat conversion kinetics during nanoparticle coalescence
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Journal Articles

Coarse-grained force field for ZIF-8: A study on adsorption, diffusion, and structural properties

Amro M. O. Mohamed, Ioannis G. Economou, Hae-Kwon Jeong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204706 (2024)
https://doi.org/10.1063/5.0202961
Published: May 2024
View article titled, Coarse-grained force field for ZIF-8: A study on adsorption, diffusion, and structural properties
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Journal Articles

Dynamic embedding of effective harmonic normal mode vibrations in all-atomistic energy gap fluctuations: Case study of light harvesting 2 complex

Kwang Hyun Cho, Seogjoo J. Jang, Young Min Rhee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184104 (2024)
https://doi.org/10.1063/5.0206944
Published: May 2024
View article titled, Dynamic embedding of effective harmonic normal mode vibrations in all-atomistic energy gap fluctuations: Case study of light harvesting 2 complex
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Includes: Supplementary data
Journal Articles

Predicting the artificial dynamical acceleration of binary hydrocarbon mixtures upon coarse-graining with roughness volumes and simple averaging rules

Melissa K. Meinel, Florian Müller-Plathe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174108 (2024)
https://doi.org/10.1063/5.0200790
Published: May 2024
View article titled, Predicting the artificial dynamical acceleration of binary hydrocarbon mixtures upon coarse-graining with roughness volumes and simple averaging rules
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Includes: Supplementary data
Journal Articles

Perspective: Atomistic simulations of water and aqueous systems with machine learning potentials

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Amir Omranpour, Pablo Montero De Hijes, Jörg Behler, Christoph Dellago
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 170901 (2024)
https://doi.org/10.1063/5.0201241
Published: May 2024
View article titled, Perspective: Atomistic simulations of water and aqueous systems with machine learning potentials
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Journal Articles

Lattice dynamics and heat transport in zeolitic imidazolate framework glasses

Chengyang Yuan, Søren S. Sørensen, Tao Du, Zhongyin Zhang, Yongchen Song, Ying Shi, Jörg Neuefeind, Morten M. Smedskjaer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124502 (2024)
https://doi.org/10.1063/5.0196613
Published: March 2024
View article titled, Lattice dynamics and heat transport in zeolitic imidazolate framework glasses
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Includes: Supplementary data
Journal Articles

Toward transferable empirical valence bonds: Making classical force fields reactive

Alice E. A. Allen, Gábor Csányi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124108 (2024)
https://doi.org/10.1063/5.0196952
Published: March 2024
View article titled, Toward transferable empirical valence bonds: Making classical force fields reactive
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Journal Articles

Temperature dependence of the dynamics and interfacial width in nanoconfined polymers via atomistic simulations

Nikolaos Patsalidis, George Papamokos, George Floudas, Vagelis Harmandaris
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 104904 (2024)
https://doi.org/10.1063/5.0189652
Published: March 2024
View article titled, Temperature dependence of the dynamics and interfacial width in nanoconfined polymers via atomistic simulations
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Includes: Supplementary data
Journal Articles

A molecular dynamics study on the boundary between homogeneous and heterogeneous nucleation

Hua Men
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094702 (2024)
https://doi.org/10.1063/5.0192069
Published: March 2024
View article titled, A molecular dynamics study on the boundary between homogeneous and heterogeneous nucleation
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Includes: Supplementary data
Journal Articles

Non-Hermitian molecular dynamics simulations of exciton–polaritons in lossy cavities

Ilia Sokolovskii, Gerrit Groenhof
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 092501 (2024)
https://doi.org/10.1063/5.0188613
Published: March 2024
View article titled, Non-Hermitian molecular dynamics simulations of exciton–polaritons in lossy cavities
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Includes: Supplementary data
Journal Articles

Challenges in molecular dynamics simulations of heat exchange statistics

Jonathan J. Wang, Matthew Gerry, Dvira Segal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 074111 (2024)
https://doi.org/10.1063/5.0187357
Published: February 2024
View article titled, Challenges in molecular dynamics simulations of heat exchange statistics
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