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Journal Articles

Sn9C15 monolayer with desirable bandgap, high carrier mobilities, and broadband light absorption for photovoltaic devices

Si-Yan Gao, Yi-Feng Zheng, Shu-Qiang He, Haiping Fang, Yue-Yu Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 134704 (2025)
https://doi.org/10.1063/5.0254011
Published: April 2025
View articletitled, Sn9C15 monolayer with desirable bandgap, high carrier mobilities, and broadband light absorption for photovoltaic devices
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Journal Articles

Structural effects of the insertion of large rings in two-dimensional networks

Oliver Whitaker, David Ormrod Morley, Mark Wilson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114507 (2025)
https://doi.org/10.1063/5.0252548
Published: March 2025
View articletitled, Structural effects of the insertion of large rings in two-dimensional networks
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Journal Articles

Chiral transfers and chiral switching in bilayer of vanadyl phthalocyanine

Daxiao Yang, Tingting Zhang, Min-Long Tao, Kai Sun, Jiyong Yang, Gang Yao, Jun-Zhong Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094302 (2025)
https://doi.org/10.1063/5.0254360
Published: March 2025
View articletitled, Chiral transfers and chiral switching in bilayer of vanadyl phthalocyanine
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Journal Articles

Collective excitations in active solids featuring alignment interactions

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

Growth of crystalline thin films of picene on semimetallic Bi(111) surface

Shi-Run Fu, Tao Yu, Ting-Ting Zhang, Xiao-Tian Yang, Kai Sun, Min-Long Tao, Ji- Yong Yang, Jun-Zhong Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054717 (2025)
https://doi.org/10.1063/5.0247758
Published: February 2025
View articletitled, Growth of crystalline thin films of picene on semimetallic Bi(111) surface
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Journal Articles

Study of the electronic structure of NixTiSe2 by EMF method

A. Yu. Kuznetsova, E. A. Suslov, A. S. Shkvarin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 051102 (2025)
https://doi.org/10.1063/5.0249054
Published: February 2025
View articletitled, Study of the electronic structure of NixTiSe2 by EMF method
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Journal Articles

Structural evolution of particle configurations: Zero-temperature phases under increasing confinement

S. W. S. Apolinario
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 044501 (2025)
https://doi.org/10.1063/5.0251112
Published: January 2025
View articletitled, Structural evolution of particle configurations: Zero-temperature phases under increasing confinement
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Journal Articles

The theory of Barlow packings: Basic properties and cohesive energies from exact lattice summations within the sticky hard-sphere model

Shaun Cooper, Andres Robles-Navarro, Odile R. Smits, Peter Schwerdtfeger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014105 (2025)
https://doi.org/10.1063/5.0241375
Published: January 2025
View articletitled, The theory of Barlow packings: Basic properties and cohesive energies from exact lattice summations within the sticky hard-sphere model
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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
Journal: The Journal of Chemical Physics
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
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Journal Articles

Convergence of the many-body expansion with respect to distance cutoffs in crystals of polar molecules: Acetic acid, formamide, and imidazole

Philip M. Nelson, C. David Sherrill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 214105 (2024)
https://doi.org/10.1063/5.0234883
Published: December 2024
View articletitled, Convergence of the many-body expansion with respect to distance cutoffs in crystals of polar molecules: Acetic acid, formamide, and imidazole
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Journal Articles

Interplay between classical and quantum dissipation in light–matter dynamics

Facundo Tarasi, Tchavdar N. Todorov, Carlos M. Bustamante, Esteban D. Gadea, Lorenzo Stella, Tzveta Apostolova, Damián A. Scherlis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 214107 (2024)
https://doi.org/10.1063/5.0240135
Published: December 2024
View articletitled, Interplay between classical and quantum dissipation in light–matter dynamics
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Journal Articles

Interband and intraband transitions, as well as charge mobility in driven two-band model with electron–phonon coupling

Yu Wang, Wenjie Dou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 204104 (2024)
https://doi.org/10.1063/5.0233477
Published: November 2024
View articletitled, Interband and intraband transitions, as well as charge mobility in driven two-band model with electron–phonon coupling
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Journal Articles

Nucleation and phase transition of decagonal quasicrystals

Tiejun Zhou, Lei Zhang, Pingwen Zhang, An-Chang Shi, Kai Jiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 164503 (2024)
https://doi.org/10.1063/5.0232334
Published: October 2024
View articletitled, Nucleation and phase transition of decagonal quasicrystals
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Journal Articles

Solvation of molecules from the family of “domain of unknown function” 3494 and their ability to bind to ice

Jan Zielkiewicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 165101 (2024)
https://doi.org/10.1063/5.0222179
Published: October 2024
View articletitled, Solvation of molecules from the family of “domain of unknown function” 3494 and their ability to bind to ice
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Journal Articles

Reactive scattering of H2 on Cu(111) at 925 K: Effective Hartree potential vs sudden approximation

Bauke Smits, Mantu Kumar Sah, Koushik Naskar, Satrajit Adhikari, Jörg Meyer, Mark F. Somers
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 154702 (2024)
https://doi.org/10.1063/5.0231559
Published: October 2024
View articletitled, Reactive scattering of H2 on Cu(111) at 925 K: Effective Hartree potential vs sudden approximation
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Journal Articles

QCManyBody: A flexible implementation of the many-body expansion

Lori A. Burns, C. David Sherrill, Benjamin P. Pritchard
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 152501 (2024)
https://doi.org/10.1063/5.0231843
Published: October 2024
View articletitled, QCManyBody: A flexible implementation of the many-body expansion
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Journal Articles

Promoting effect of CO2 on NiCr oxidation: Atomistic origins based on first principles

Jianmin Chen, Zifeng Gao, Wenzhuo Gong, Canying Cai, Guangwen Zhou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144707 (2024)
https://doi.org/10.1063/5.0231672
Published: October 2024
View articletitled, Promoting effect of CO2 on NiCr oxidation: Atomistic origins based on first principles
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Journal Articles

A finite-temperature study of the degeneracy of the crystal phases in systems of soft aspherical particles

Davide Pini, Markus Weißenhofer, Gerhard Kahl
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 134903 (2024)
https://doi.org/10.1063/5.0227131
Published: October 2024
View articletitled, A finite-temperature study of the degeneracy of the crystal phases in systems of soft aspherical particles
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Journal Articles

Integrating Newton’s equations of motion in the reciprocal space

Antonio Cammarata, Miljan Dašić, Paolo Nicolini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084111 (2024)
https://doi.org/10.1063/5.0224108
Published: August 2024
View articletitled, Integrating Newton’s equations of motion in the reciprocal space
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Journal Articles

Enhancing (quasi-)long-range order in a two-dimensional driven crystal

R. Maire, A. Plati
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054902 (2024)
https://doi.org/10.1063/5.0217958
Published: August 2024
View articletitled, Enhancing (quasi-)long-range order in a two-dimensional driven crystal
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