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Journal Articles

Markov-chain sampling for long-range systems without evaluating the energy

Gabriele Tartero, Werner Krauth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094106 (2024)
https://doi.org/10.1063/5.0225561
Published: September 2024
View article titled, Markov-chain sampling for long-range systems without evaluating the energy
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Journal Articles

Importance sampling for counting statistics in one-dimensional systems

Ivan N. Burenev, Satya N. Majumdar, Alberto Rosso
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054115 (2024)
https://doi.org/10.1063/5.0221076
Published: August 2024
View article titled, Importance sampling for counting statistics in one-dimensional systems
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Journal Articles

A meshless stochastic method for Poisson–Nernst–Planck equations

Henrique B. N. Monteiro, Daniel M. Tartakovsky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054106 (2024)
https://doi.org/10.1063/5.0223018
Published: August 2024
View article titled, A meshless stochastic method for Poisson–Nernst–Planck equations
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Journal Articles

Unusual dynamics of tetrahedral liquids caused by the competition between dynamic heterogeneity and structural heterogeneity

Shao-Chun Lee, Y Z
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044502 (2024)
https://doi.org/10.1063/5.0215370
Published: July 2024
View article titled, Unusual dynamics of tetrahedral liquids caused by the competition between dynamic heterogeneity and structural heterogeneity
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Journal Articles

Localized surface plasmon energy dissipation in bimetallic core–shell nanostructures

Lixia Sang, Zhiyong Ren, Yue Zhao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034106 (2024)
https://doi.org/10.1063/5.0204144
Published: July 2024
View article titled, Localized surface plasmon energy dissipation in bimetallic core–shell nanostructures
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Journal Articles

Optimal three-dimensional particle shapes for maximally dense saturated packing

Yutong Qian, Shuixiang Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014505 (2024)
https://doi.org/10.1063/5.0217809
Published: July 2024
View article titled, Optimal three-dimensional particle shapes for maximally dense saturated packing
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Journal Articles

Simulating multipulse NMR spectra of polycrystalline solids in the frequency domain

Editor’s Pick
Deepansh J. Srivastava, Philip J. Grandinetti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234110 (2024)
https://doi.org/10.1063/5.0209887
Published: June 2024
View article titled, Simulating multipulse NMR spectra of polycrystalline solids in the frequency domain
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Journal Articles

Formation dynamics of branching structure in the slippery DLCA model

Koichi Hirata, Takeaki Araki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234901 (2024)
https://doi.org/10.1063/5.0197122
Published: June 2024
View article titled, Formation dynamics of branching structure in the slippery DLCA model
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Includes: Supplementary data
Journal Articles

Rapid simulation of two-dimensional spectra with correlated anisotropic dimensions

Deepansh J. Srivastava, Jay H. Baltisberger, Philip J. Grandinetti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 134104 (2024)
https://doi.org/10.1063/5.0200042
Published: April 2024
View article titled, Rapid simulation of two-dimensional spectra with correlated anisotropic dimensions
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Includes: Supplementary data
Journal Articles

Reducing the time-step errors in diffusion Monte Carlo

Editor’s Pick
Tyler A. Anderson, Manolo C. Per, C. J. Umrigar
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 104110 (2024)
https://doi.org/10.1063/5.0190346
Published: March 2024
View article titled, Reducing the time-step errors in diffusion Monte Carlo
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Includes: Supplementary data
Journal Articles

Assessing the reinforced molecular/mechanical behaviors of GOs@Mo-MOFs films deposited via electrophoresis onto microdevices: Experimental and theoretical perspectives

Zhiyong Cao, Chuang Gong, Qiannan Xue, Hairen Wang, June Qu, Junsong Jin, Lushi Sun, Xinyun Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094713 (2024)
https://doi.org/10.1063/5.0196395
Published: March 2024
View article titled, Assessing the reinforced molecular/mechanical behaviors of GOs@Mo-MOFs films deposited via electrophoresis onto microdevices: Experimental and theoretical perspectives
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Includes: Supplementary data
Journal Articles

A hybrid quantum–classical theory for predicting terahertz charge-transfer plasmons in metal nanoparticles on graphene

A. S. Fedorov, E. V. Eremkin, P. O. Krasnov, V. S. Gerasimov, H. Ågren, S. P. Polyutov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 044117 (2024)
https://doi.org/10.1063/5.0178247
Published: January 2024
View article titled, A hybrid quantum–classical theory for predicting terahertz charge-transfer plasmons in metal nanoparticles on graphene
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Journal Articles

High-order geometric integrators for the local cubic variational Gaussian wavepacket dynamics

Roya Moghaddasi Fereidani, Jiří J. L. Vaníček
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 044113 (2024)
https://doi.org/10.1063/5.0180070
Published: January 2024
View article titled, High-order geometric integrators for the local cubic variational Gaussian wavepacket dynamics
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Includes: Supplementary data
Journal Articles

Energy stable scheme for random batch molecular dynamics

Jiuyang Liang, Zhenli Xu, Yue Zhao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 034101 (2024)
https://doi.org/10.1063/5.0187108
Published: January 2024
View article titled, Energy stable scheme for random batch molecular dynamics
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Journal Articles

A recursive cell multipole method for atomistic electrodynamics models

Mark J. Bronson, Jr., Lasse Jensen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024121 (2024)
https://doi.org/10.1063/5.0181130
Published: January 2024
View article titled, A recursive cell multipole method for atomistic electrodynamics models
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Includes: Supplementary data
Journal Articles

Leveraging plasmonic hot electrons to quench defect emission in metal–semiconductor nanostructured hybrids

Kritika Sharu, Shashwata Chattopadhyay, K. N. Prajapati, J. Mitra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244702 (2023)
https://doi.org/10.1063/5.0171078
Published: December 2023
View article titled, Leveraging plasmonic hot electrons to quench defect emission in metal–semiconductor nanostructured hybrids
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Includes: Supplementary data
Journal Articles

Neural network learned Pauli potential for the advancement of orbital-free density functional theory

Aparna Gangwar, Satya S. Bulusu, Arup Banerjee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 124114 (2023)
https://doi.org/10.1063/5.0165524
Published: September 2023