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Journal Articles

Double aromaticity in the triplet ground state of Be2©Be6H6: A 4π Baird and 6σ Hückel electron system

Hui-yu Zhang, Luis Leyva-Parra, Li-juan Cui, William Tiznado, Zhong-hua Cui
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164308 (2025)
https://doi.org/10.1063/5.0260532
Published: April 2025
View articletitled, Double aromaticity in the triplet ground state of Be2©Be6H6: A 4π Baird and 6σ Hückel electron system
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Journal Articles

A graph-based statistical model for carbon nanostructures

Chang-Chun He, Shao-Gang Xu, Jiarui Zeng, Weijie Huang, Yao Yao, Yu-Jun Zhao, Hu Xu, Xiao-Bao Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154104 (2025)
https://doi.org/10.1063/5.0244219
Published: April 2025
View articletitled, A graph-based statistical model for carbon nanostructures
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Journal Articles

Size-dependent second-order-like phase transitions in Fe nanocluster melting from low-temperature structural isomerization

Louis E. S. Hoffenberg, Alexander Khrabry, Yuri Barsukov, Igor D. Kaganovich, David B. Graves
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 134305 (2025)
https://doi.org/10.1063/5.0236122
Published: April 2025
View articletitled, Size-dependent second-order-like phase transitions in Fe nanocluster melting from low-temperature structural isomerization
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Journal Articles

Deciphering the structural code for the face-centered-cubic ligand protected intermetallic AuAg nanoclusters

Endong Wang, Yi Gao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124306 (2025)
https://doi.org/10.1063/5.0250770
Published: March 2025
View articletitled, Deciphering the structural code for the face-centered-cubic ligand protected intermetallic AuAg nanoclusters
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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
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

Theoretical design of nanocatalysts based on (Fe2O3)n clusters for hydrogen production from ammonia

Sapajan Ibragimov, Andrey Lyalin, Sonu Kumar, Yuriko Ono, Tetsuya Taketsugu, Maciej Bobrowski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054305 (2025)
https://doi.org/10.1063/5.0242310
Published: February 2025
View articletitled, Theoretical design of nanocatalysts based on (Fe2O3)n clusters for hydrogen production from ammonia
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Journal Articles

Shift of nanodroplet and nanocluster size distributions induced by dopant pick-up statistics

Marie Riddle, Angel I. Pena Dominguez, Benjamin S. Kamerin, Vitaly V. Kresin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054307 (2025)
https://doi.org/10.1063/5.0252959
Published: February 2025
View articletitled, Shift of nanodroplet and nanocluster size distributions induced by dopant pick-up statistics
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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

Implementation of energy and gradient for the TDDFT-approximate auxiliary function (aas) method

Yuchen Wang, Shana Havenridge, Christine M. Aikens
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024101 (2024)
https://doi.org/10.1063/5.0213587
Published: July 2024
View articletitled, Implementation of energy and gradient for the TDDFT-approximate auxiliary function (aas) method
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Journal Articles

Luminescence properties of endohedrally doped group-IV clusters

Xiaowei Yang, Nanshu Liu, Jijun Zhao, Si Zhou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234305 (2024)
https://doi.org/10.1063/5.0214967
Published: June 2024
View articletitled, Luminescence properties of endohedrally doped group-IV clusters
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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 articletitled, Latent-to-sensible heat conversion kinetics during nanoparticle coalescence
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Journal Articles

Theoretical investigation of (La4O6)n, (La2Ce2O7)n, and (Ce4O8)n nanoclusters (n = 10, 18): Temperature effects and O-vacancy formation

Mauricio Mocelim, Mylena N. Santos, Albert F. B. Bittencourt, Tuanan C. Lourenço, Juarez L. F. Da Silva
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184305 (2024)
https://doi.org/10.1063/5.0196840
Published: May 2024
View articletitled, Theoretical investigation of (La4O6)n, (La2Ce2O7)n, and (Ce4O8)n nanoclusters (n = 10, 18): Temperature effects and O-vacancy formation
Open the PDF for Theoretical investigation of (La4O6)n, (La2Ce2O7)n, and (Ce4O8)n nanoclusters (n = 10, 18): Temperature effects and O-vacancy formation in another window
Includes: Supplementary data
Journal Articles

Revealing the reconstruction mechanism of AgPd nanoalloys under fluorination based on a multiscale deep learning potential

Longfei Guo, Shuang Shan, Xiaoqing Liu, Wanxuan Zhang, Peng Xu, Fanzhe Ma, Zhen Li, Chongyang Wang, Junpeng Wang, Fuyi Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174313 (2024)
https://doi.org/10.1063/5.0205616
Published: May 2024
View articletitled, Revealing the reconstruction mechanism of AgPd nanoalloys under fluorination based on a multiscale deep learning potential
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Includes: Supplementary data
Journal Articles

The effect of ligands on the size distribution of copper nanoclusters: Insights from molecular dynamics simulations

Oren Elishav, Ofir Blumer, T. Kyle Vanderlick, Barak Hirshberg
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164301 (2024)
https://doi.org/10.1063/5.0202432
Published: April 2024
View articletitled, The effect of ligands on the size distribution of copper nanoclusters: Insights from molecular dynamics simulations
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Includes: Supplementary data
Journal Articles

Tin-oxo nanoclusters for extreme ultraviolet photoresists: Effects of ligands, counterions, and doping

Tingli Du, Xiaowei Yang, Yanyan Zhao, Pingping Han, Jijun Zhao, Si Zhou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154307 (2024)
https://doi.org/10.1063/5.0200630
Published: April 2024
View articletitled, Tin-oxo nanoclusters for extreme ultraviolet photoresists: Effects of ligands, counterions, and doping
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Includes: Supplementary data
Journal Articles

Plasmon–emitter coupling in cytosine-rich hairpin DNA-templated silver nanoclusters: Thermal reversibility, white light emission, and dynamics inside live cells

Subhajit Chakraborty, Srikrishna Pramanik, Shashi Shekhar, Saptarshi Mukherjee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154303 (2024)
https://doi.org/10.1063/5.0200544
Published: April 2024
View articletitled, Plasmon–emitter coupling in cytosine-rich hairpin DNA-templated silver nanoclusters: Thermal reversibility, white light emission, and dynamics inside live cells
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Includes: Supplementary data
Journal Articles

Density functional theory study of the structure, stability, magnetic properties, and (hyper)polarizability of (sub-nm) rare-earth (RE) doped gold clusters: Au5RE with RE = Sc, Y, La–Lu

Mukesh Jakhar, Anil K. Kandalam, Ravindra Pandey, B. Kiran, Shashi P. Karna
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144306 (2024)
https://doi.org/10.1063/5.0195123
Published: April 2024
View articletitled, Density functional theory study of the structure, stability, magnetic properties, and (hyper)polarizability of (sub-nm) rare-earth (RE) doped gold clusters: Au5RE with RE = Sc, Y, La–Lu
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Includes: Supplementary data
Journal Articles

Relativistic effect influencing the diverse bonding character of the interfacial Ag staple motifs in thiolate-protected nanoclusters

Endong Wang, Yi Gao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114305 (2024)
https://doi.org/10.1063/5.0186422
Published: March 2024
View articletitled, Relativistic effect influencing the diverse bonding character of the interfacial Ag staple motifs in thiolate-protected nanoclusters
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Includes: Supplementary data
Journal Articles

Emerging experimental methods to study the thermodynamics of biomolecular condensate formation

Soumik Ray, Alexander K. Buell
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 091001 (2024)
https://doi.org/10.1063/5.0190160
Published: March 2024
View articletitled, Emerging experimental methods to study the thermodynamics of biomolecular condensate formation
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Journal Articles

Machine-learning accelerated structure search for ligand-protected clusters

Lincan Fang, Jarno Laakso, Patrick Rinke, Xi Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094106 (2024)
https://doi.org/10.1063/5.0180529
Published: March 2024
View articletitled, Machine-learning accelerated structure search for ligand-protected clusters
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Includes: Supplementary data