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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

V. M. Samsonov, S. A. Vasilyev, I. V. Talyzin, K. K. Nebyvalova, V. V. Puytov, I. V. Karakeyan

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

Journal Articles

A discretized representation for Monte Carlo simulation of deformed semiflexible chains

Chi-Huan Tung, Lijie Ding, Guan-Rong Huang, Yangyang Wang, Jan-Michael Y. Carrillo, Bobby G. Sumpter, Yuya Shinohara, Changwoo Do, Wei-Ren Chen

J. Chem. Phys. 161, 224107 (2024)

https://doi.org/10.1063/5.0235798

Published: December 2024

View articletitled, A discretized representation for Monte Carlo simulation of deformed semiflexible chains

Journal Articles

Microstructural characterization of DEM-based random packings of monodisperse and polydisperse non-convex particles

Zhihong Ma, Mingkun Jia, Jiaping Liu, Wenxiang Xu

J. Chem. Phys. 161, 184104 (2024)

https://doi.org/10.1063/5.0233933

Published: November 2024

View articletitled, Microstructural characterization of DEM-based random packings of monodisperse and polydisperse non-convex particles

Journal Articles

Diffusion mechanisms for spinel ferrite NiFe₂O₄ by using kinetic activation–relaxation technique

Oscar A. Restrepo, Charlotte S. Becquart, Normand Mousseau

J. Chem. Phys. 161, 094307 (2024)

https://doi.org/10.1063/5.0220397

Published: September 2024

View articletitled, Diffusion mechanisms for spinel ferrite NiFe2O4 by using kinetic activation–relaxation technique

Journal Articles

Strong stretching theory of polydisperse curved polymer brushes

Marios Giannakou, Oleg V. Borisov, Friederike Schmid

J. Chem. Phys. 161, 014903 (2024)

https://doi.org/10.1063/5.0213524

Published: July 2024

View articletitled, Strong stretching theory of polydisperse curved polymer brushes

Journal Articles

Ab initio study of longitudinal and transverse dynamics, including fast sound, in molten UO₂ and liquid Li–Pb alloys

Beatriz G. del Rio, Luis E. González

J. Chem. Phys. 159, 234502 (2023)

https://doi.org/10.1063/5.0182648

Published: December 2023

View articletitled, Ab initio study of longitudinal and transverse dynamics, including fast sound, in molten UO2 and liquid Li–Pb alloys

Journal Articles

Hydrated electrons as nodes in porous clathrate hydrates

Haibei Huang, Lijuan Xue, Gang Lu, Shibo Cheng, Yuxiang Bu

J. Chem. Phys. 158, 114504 (2023)

https://doi.org/10.1063/5.0135335

Published: March 2023

View articletitled, Hydrated electrons as nodes in porous clathrate hydrates

Includes: Supplementary data

Journal Articles

The network structure of the corneal endothelium

Bryan Xuan, Oliver Whitaker, Mark Wilson

J. Chem. Phys. 158, 055101 (2023)

https://doi.org/10.1063/5.0134667

Published: February 2023

View articletitled, The network structure of the corneal endothelium

Journal Articles

Determining the role of Pd catalyst morphology and deposition criteria over large area plasmonic metasurfaces during light-enhanced electrochemical oxidation of formic acid

Rambabu Yalavarthi, Olivier Henrotte, Štěpán Kment, Alberto Naldoni

J. Chem. Phys. 157, 114706 (2022)

https://doi.org/10.1063/5.0102012

Published: September 2022

View articletitled, Determining the role of Pd catalyst morphology and deposition criteria over large area plasmonic metasurfaces during light-enhanced electrochemical oxidation of formic acid

Includes: Supplementary data

Journal Articles

Signatures of sluggish dynamics and local structural ordering during ice nucleation

Fausto Martelli, Jeremy C. Palmer

J. Chem. Phys. 156, 114502 (2022)

https://doi.org/10.1063/5.0083638

Published: March 2022

View articletitled, Signatures of sluggish dynamics and local structural ordering during ice nucleation

Journal Articles

Structural rearrangement of Ag₆₀ nanocluster endowing different luminescence performances

Yan-Min Su, Xiao-Yu Li, Zhi Wang, Zhi-Yong Gao, Xian-Qiang Huang, Chen-Ho Tung, Di Sun

J. Chem. Phys. 155, 234303 (2021)

https://doi.org/10.1063/5.0070138

Published: December 2021

View articletitled, Structural rearrangement of Ag60 nanocluster endowing different luminescence performances

Includes: Supplementary data

Journal Articles

Robustness of the chiral-icosahedral golden shell I-Au₆₀ in multi-shell structures

S. M. Mullins, R. L. Whetten, H.-Ch. Weissker, X. López-Lozano

J. Chem. Phys. 155, 204307 (2021)

https://doi.org/10.1063/5.0060172

Published: November 2021

View articletitled, Robustness of the chiral-icosahedral golden shell I-Au60 in multi-shell structures

Journal Articles

Potassium-activated anionic copper and covalent Cu–Cu bonding in compressed K–Cu compounds

Xuyan Cao, Biao Wan, Hanyu Liu, Lailei Wu, Yansun Yao, Huiyang Gou

J. Chem. Phys. 154, 134708 (2021)

https://doi.org/10.1063/5.0045606

Published: April 2021

View articletitled, Potassium-activated anionic copper and covalent Cu–Cu bonding in compressed K–Cu compounds

Includes: Supplementary data

Journal Articles

Quantum signatures for screening metavalent solids

Deepesh Giri, Logan Williams, Arpan Mukherjee, Krishna Rajan

J. Chem. Phys. 154, 124105 (2021)

https://doi.org/10.1063/5.0044397

Published: March 2021

View articletitled, Quantum signatures for screening metavalent solids

Includes: Supplementary data

Journal Articles

Local coordination numbers of up to 19 in gadolinium–tin alloy nanoclusters

Thomas M. Fuchs, Martin Gleditzsch, Rolf Schäfer

J. Chem. Phys. 153, 164308 (2020)

https://doi.org/10.1063/5.0027772

Published: October 2020

View articletitled, Local coordination numbers of up to 19 in gadolinium–tin alloy nanoclusters

Includes: Supplementary data

Journal Articles

A mean-field approach to simulating anisotropic particles

Vyas Ramasubramani, Thi Vo, Joshua A. Anderson, Sharon C. Glotzer

J. Chem. Phys. 153, 084106 (2020)

https://doi.org/10.1063/5.0019735

Published: August 2020

View articletitled, A mean-field approach to simulating anisotropic particles

Journal Articles

Communication: Relating the pure and ensemble density matrix functional

Christian Schilling

J. Chem. Phys. 149, 231102 (2018)

https://doi.org/10.1063/1.5080088

Published: December 2018

View articletitled, Communication: Relating the pure and ensemble density matrix functional

Journal Articles

Perspective: Basic understanding of condensed phases of matter via packing models

S. Torquato

J. Chem. Phys. 149, 020901 (2018)

https://doi.org/10.1063/1.5036657

Published: July 2018

View articletitled, Perspective: Basic understanding of condensed phases of matter via packing models

Journal Articles

Au₁₄₇ nanoparticles: Ordered or amorphous?

Nathalie Tarrat, Mathias Rapacioli, Fernand Spiegelman

J. Chem. Phys. 148, 204308 (2018)

https://doi.org/10.1063/1.5021785

Published: May 2018

View articletitled, Au147 nanoparticles: Ordered or amorphous?

Includes: Supplementary data

Journal Articles

A shell-resolved analysis of preferential solvation of coffee ingredients in aqueous mixtures of the ionic liquid 1-ethyl-3-methylimidazolium acetate

Veronika Zeindlhofer, Magdalena Berger, Othmar Steinhauser, Christian Schröder

J. Chem. Phys. 148, 193819 (2018)

https://doi.org/10.1063/1.5009802

Published: February 2018

View articletitled, A shell-resolved analysis of preferential solvation of coffee ingredients in aqueous mixtures of the ionic liquid 1-ethyl-3-methylimidazolium acetate

Includes: Supplementary data

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

A discretized representation for Monte Carlo simulation of deformed semiflexible chains

Microstructural characterization of DEM-based random packings of monodisperse and polydisperse non-convex particles

Diffusion mechanisms for spinel ferrite NiFe₂O₄ by using kinetic activation–relaxation technique

Strong stretching theory of polydisperse curved polymer brushes

Ab initio study of longitudinal and transverse dynamics, including fast sound, in molten UO₂ and liquid Li–Pb alloys

Hydrated electrons as nodes in porous clathrate hydrates

The network structure of the corneal endothelium

Determining the role of Pd catalyst morphology and deposition criteria over large area plasmonic metasurfaces during light-enhanced electrochemical oxidation of formic acid

Signatures of sluggish dynamics and local structural ordering during ice nucleation

Structural rearrangement of Ag₆₀ nanocluster endowing different luminescence performances

Robustness of the chiral-icosahedral golden shell I-Au₆₀ in multi-shell structures

Potassium-activated anionic copper and covalent Cu–Cu bonding in compressed K–Cu compounds

Quantum signatures for screening metavalent solids

Local coordination numbers of up to 19 in gadolinium–tin alloy nanoclusters

A mean-field approach to simulating anisotropic particles

Communication: Relating the pure and ensemble density matrix functional

Perspective: Basic understanding of condensed phases of matter via packing models

Au₁₄₇ nanoparticles: Ordered or amorphous?

A shell-resolved analysis of preferential solvation of coffee ingredients in aqueous mixtures of the ionic liquid 1-ethyl-3-methylimidazolium acetate

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