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Journal Articles

Temperature dependence in the NEXAFS spectra of protonated and deuterated N-hexacontane isotopologues

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Ruhisha Anand, Sadegh Shokatian, Zachary Arthur, Tom Regier, Stephen Urquhart
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244303 (2025)
https://doi.org/10.1063/5.0274763
Published: June 2025
View articletitled, Temperature dependence in the NEXAFS spectra of protonated and deuterated N-hexacontane isotopologues
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Journal Articles

Predicting the morphology of cobalt, copper, and ruthenium on TaN for interconnect metal deposition

Open Access
Karl Rönnby, Michael Nolan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244704 (2025)
https://doi.org/10.1063/5.0256958
Published: June 2025
View articletitled, Predicting the morphology of cobalt, copper, and ruthenium on TaN for interconnect metal deposition
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Journal Articles

Unraveling electronic structure and aromaticity differences in cyclo[12]carbon (C12), B4C4N4, and B6N6 isoelectronic ring molecules

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Yongkang Lyu, Zhizheng Cao, Fuliang Zhang, Yonglin Cui, Changzhe Zhang, Qingtian Meng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244301 (2025)
https://doi.org/10.1063/5.0271666
Published: June 2025
View articletitled, Unraveling electronic structure and aromaticity differences in cyclo[12]carbon (C12), B4C4N4, and B6N6 isoelectronic ring molecules
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Journal Articles

Mechanism of nitrous oxide (HONO) formation in D-layer of ionosphere

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Hiroto Tachikawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194307 (2025)
https://doi.org/10.1063/5.0271255
Published: May 2025
View articletitled, Mechanism of nitrous oxide (HONO) formation in D-layer of ionosphere
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Journal Articles

Pressure-induced nitrogen-rich GeN20 with pentazolate units

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Lulu Liu, Shoutao Zhang, Dinghui Wang, Lei Zhang, Haijun Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194702 (2025)
https://doi.org/10.1063/5.0259624
Published: May 2025
View articletitled, Pressure-induced nitrogen-rich GeN20 with pentazolate units
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Journal Articles

Dissociation and radiative stabilization of the indene cation: The nature of the C–H bond and astrochemical implications

Open Access
M. H. Stockett, A. Subramani, C. Liu, S. J. P. Marlton, E. K. Ashworth, H. Cederquist, H. Zettergren, J. N. Bull
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184306 (2025)
https://doi.org/10.1063/5.0257874
Published: May 2025
View articletitled, Dissociation and radiative stabilization of the indene cation: The nature of the C–H bond and astrochemical implications
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Journal Articles

GPU acceleration of hybrid functional calculations in the SPARC electronic structure code

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Xin Jing, Abhiraj Sharma, John E. Pask, Phanish Suryanarayana
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184105 (2025)
https://doi.org/10.1063/5.0260892
Published: May 2025
View articletitled, GPU acceleration of hybrid functional calculations in the SPARC electronic structure code
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Journal Articles

Longitudinal and transverse excitations: How nominally forbidden signals can be detected in autocorrelation functions relevant to liquids dynamics

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Eleonora Guarini, Ubaldo Bafile, Daniele Colognesi, Alessandro Cunsolo, Alessio De Francesco, Ferdinando Formisano
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174502 (2025)
https://doi.org/10.1063/5.0266698
Published: May 2025
View articletitled, Longitudinal and transverse excitations: How nominally forbidden signals can be detected in autocorrelation functions relevant to liquids dynamics
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Journal Articles

Accurate and efficient parameterization of an atomic cluster expansion (ACE) potential for ammonia under extreme conditions

Open Access
Jonathan T. Willman, Romain Perriot, Christopher Ticknor
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144316 (2025)
https://doi.org/10.1063/5.0252373
Published: April 2025
View articletitled, Accurate and efficient parameterization of an atomic cluster expansion (ACE) potential for ammonia under extreme conditions
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Journal Articles

In situ and operando characterization: Advancing our understanding of functional materials

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Mischa Bonn, Katrin F. Domke, Marialore Sulpizi, Charles McCrory, Zhangquan Peng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 140402 (2025)
https://doi.org/10.1063/5.0270688
Published: April 2025
View articletitled, In situ and operando characterization: Advancing our understanding of functional materials
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Journal Articles

Heteroatom decorated C2N monolayer for gas-sensing application: Insight from first-principles

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Xugen Shi, Wei An, Yunyi Li, Yibo Wang, Enduo Dai, Mingming Liu, Ruixian Guo, Jinguo Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124712 (2025)
https://doi.org/10.1063/5.0258025
Published: March 2025
View articletitled, Heteroatom decorated C2N monolayer for gas-sensing application: Insight from first-principles
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Journal Articles

How the choice of exchange–correlation functional affects DFT-based simulations of the hydrated electron

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William R. Borrelli, Xiaoyan Liu, Benjamin J. Schwartz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 110901 (2025)
https://doi.org/10.1063/5.0253369
Published: March 2025
View articletitled, How the choice of exchange–correlation functional affects DFT-based simulations of the hydrated electron
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Journal Articles

Response to “Comment on ‘Microcanonical treatment of HCl dissociative chemisorption on Au(111): Reactive dampening through inefficient translational energy coupling and an active surface’” [J. Chem. Phys. 162, 087101 (2025)]

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Mark E. Bernard, Ian Harrison
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 087102 (2025)
https://doi.org/10.1063/5.0246653
Published: February 2025
View articletitled, Response to “Comment on ‘Microcanonical treatment of HCl dissociative chemisorption on Au(111): Reactive dampening through inefficient translational energy coupling and an active surface’” [J. Chem. Phys. 162, 087101 (2025)]
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Journal Articles

On the complex hydrogen-bond network structural dynamics of liquid methanol: Chains, rings, bifurcations, and lifetimes

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Sebastian Blach, Harald Forbert, Dominik Marx
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074112 (2025)
https://doi.org/10.1063/5.0247191
Published: February 2025
View articletitled, On the complex hydrogen-bond network structural dynamics of liquid methanol: Chains, rings, bifurcations, and lifetimes
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Journal Articles

Influence of surface chemistry on Li nucleation energetics on graphene-based surfaces

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Sichi Li, Bo Wang, Tae Wook Heo, Marissa Wood
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054703 (2025)
https://doi.org/10.1063/5.0241530
Published: February 2025
View articletitled, Influence of surface chemistry on Li nucleation energetics on graphene-based surfaces
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Journal Articles

Dielectric profile at the Pt(111)/water interface

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Jia-Xin Zhu, Jun Cheng, Katharina Doblhoff-Dier
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024702 (2025)
https://doi.org/10.1063/5.0239284
Published: January 2025
View articletitled, Dielectric profile at the Pt(111)/water interface
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Journal Articles

Full-dimensional accurate potential energy surface and dynamics for the unimolecular isomerization reaction CH3NC ⇌ CH3CN

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Junlong Li, Junhong Li, Jun Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014305 (2025)
https://doi.org/10.1063/5.0245188
Published: January 2025
View articletitled, Full-dimensional accurate potential energy surface and dynamics for the unimolecular isomerization reaction CH3NC ⇌ CH3CN
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Journal Articles

Photochemical pathways in astronomical ices: A computational study of singlet oxygen reactions with hydrocarbons

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Amit Daniely, Alon Zamir, Helen R. Eisenberg, Ester Livshits, Elettra Piacentino, Jennifer B. Bergner, Karin I. Öberg, Tamar Stein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014303 (2025)
https://doi.org/10.1063/5.0214165
Published: January 2025
View articletitled, Photochemical pathways in astronomical ices: A computational study of singlet oxygen reactions with hydrocarbons
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Journal Articles

Short-time collective dynamics of an ionic liquid: A computer simulation study with non-polarizable and polarizable models, and ab initio molecular dynamics

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Vitor Hugo Paschoal, Mauro C. C. Ribeiro
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 244502 (2024)
https://doi.org/10.1063/5.0242853
Published: December 2024
View articletitled, Short-time collective dynamics of an ionic liquid: A computer simulation study with non-polarizable and polarizable models, and ab initio molecular dynamics
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Journal Articles

Insights into polymer electrolyte stability and reaction pathways: A first-principle calculations study

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Kazem Zhour, Andreas Heuer, Diddo Diddens
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 214302 (2024)
https://doi.org/10.1063/5.0235262
Published: December 2024
View articletitled, Insights into polymer electrolyte stability and reaction pathways: A first-principle calculations study
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