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Journal Articles

Experimental evidences for the correlation between chair-to-chair conversion and dynamic fragility in poly(cyclohexyl methacrylate)/hindered phenol blends

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Gaopeng Shi, Xuhong Zheng, Haoran Jiang, Ye Liu, Zhen Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214501 (2025)
https://doi.org/10.1063/5.0268112
Published: June 2025
View articletitled, Experimental evidences for the correlation between chair-to-chair conversion and dynamic fragility in poly(cyclohexyl methacrylate)/hindered phenol blends
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Journal Articles

Prediction of reaction kinetics for CL-20 and host–guest crystals under high temperature and pressure using neuroevolution potential

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Zhi-Qiang Hu, Yi-Fan Xie, Rui Liu, Jian-Li Shao, Peng-Wan Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174503 (2025)
https://doi.org/10.1063/5.0258001
Published: May 2025
View articletitled, Prediction of reaction kinetics for CL-20 and host–guest crystals under high temperature and pressure using neuroevolution potential
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Journal Articles

Exploring the high sensitivity of DFT thermochemistry for protonation states of a ferredoxin model complex [ C H 3 S 4 Fe 2 III S 2 H ] −

Open Access
Victor P. Vysotskiy, Ulf Ryde
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 165101 (2025)
https://doi.org/10.1063/5.0261086
Published: April 2025
View articletitled, Exploring the high sensitivity of DFT thermochemistry for protonation states of a ferredoxin model complex [ C H 3 S 4 Fe 2 III S 2 H ] −
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Journal Articles

Vibrational second-order perturbation theory based on curvilinear coordinates: Thermochemical applications

Open Access
M. Mendolicchio, V. Barone
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154114 (2025)
https://doi.org/10.1063/5.0252006
Published: April 2025
View articletitled, Vibrational second-order perturbation theory based on curvilinear coordinates: Thermochemical applications
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Journal Articles

Unraveling the influence of mesoscale solvophobic structure on the transport properties of ionic liquids—Decoupling ionic conductivity and viscosity

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T. Cosby, C. D. Stachurski, N. E. Larm, P. C. Trulove, D. P. Durkin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144701 (2025)
https://doi.org/10.1063/5.0257340
Published: April 2025
View articletitled, Unraveling the influence of mesoscale solvophobic structure on the transport properties of ionic liquids—Decoupling ionic conductivity and viscosity
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Journal Articles

Solvation enhances folding cooperativity and the topology dependence of folding rates in a lattice protein model

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Nhung T. T. Nguyen, Pham Nam Phong, Duy Manh Le, Minh-Tien Tran, Trinh Xuan Hoang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 145104 (2025)
https://doi.org/10.1063/5.0257315
Published: April 2025
View articletitled, Solvation enhances folding cooperativity and the topology dependence of folding rates in a lattice protein model
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Journal Articles

Linear-scaling quadruple excitations in local pair natural orbital coupled-cluster theory

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Andy Jiang, Henry F. Schaefer, III, Justin M. Turney
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144102 (2025)
https://doi.org/10.1063/5.0257672
Published: April 2025
View articletitled, Linear-scaling quadruple excitations in local pair natural orbital coupled-cluster theory
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Journal Articles

MView: A pre- and post-processing tool for quantum chemistry calculation

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Zhichao Huang, Jianwei Zhao, Lei Yang, Jiajie Zhu, Ranran Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 132501 (2025)
https://doi.org/10.1063/5.0250561
Published: April 2025
View articletitled, MView: A pre- and post-processing tool for quantum chemistry calculation
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Journal Articles

Correlation between entropy fluctuations and the dielectric relaxation of glass-forming systems: The central role of dipolar–dipolar cross correlations

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S. Arrese-Igor
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114509 (2025)
https://doi.org/10.1063/5.0250974
Published: March 2025
View articletitled, Correlation between entropy fluctuations and the dielectric relaxation of glass-forming systems: The central role of dipolar–dipolar cross correlations
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Journal Articles

The OH + CH3SH process: Potential energy surface and theoretical dynamics study

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C. Rangel, J. Espinosa-Garcia
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104301 (2025)
https://doi.org/10.1063/5.0252846
Published: March 2025
View articletitled, The OH + CH3SH process: Potential energy surface and theoretical dynamics study
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Journal Articles

Study of PVAc/EVA polymer series: Influence of the inter-/intra-molecular interaction ratio on the molecular mobility at the glass transition

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Jules Trubert, Liubov Matkovska, Allisson Saiter-Fourcin, Laurent Delbreilh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 204901 (2024)
https://doi.org/10.1063/5.0233715
Published: November 2024
View articletitled, Study of PVAc/EVA polymer series: Influence of the inter-/intra-molecular interaction ratio on the molecular mobility at the glass transition
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Journal Articles

Single parameter aging and density scaling

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Tina Hecksher, Kristine Niss
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 194504 (2024)
https://doi.org/10.1063/5.0234620
Published: November 2024
View articletitled, Single parameter aging and density scaling
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Journal Articles

Analysis of differential scanning calorimetry data for aged plutonium

Open Access
Vincent P. Chiravalle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 164703 (2024)
https://doi.org/10.1063/5.0234018
Published: October 2024
View articletitled, Analysis of differential scanning calorimetry data for aged plutonium
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Journal Articles

Insights into glass surface dynamics from fast scanning calorimetry studies of softening and vaporization of ultrathin molecular films

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Rinipal Kaur, Abigail Ladau, Deepanjan Bhattacharya, Vlad Sadtchenko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 131101 (2024)
https://doi.org/10.1063/5.0233890
Published: October 2024
View articletitled, Insights into glass surface dynamics from fast scanning calorimetry studies of softening and vaporization of ultrathin molecular films
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Journal Articles

Remarkable difference in structural relaxation dynamics of conventionally prepared bulk glass and vapor-deposited thin films

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Jiri Málek, Roman Svoboda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 074507 (2024)
https://doi.org/10.1063/5.0228778
Published: August 2024
View articletitled, Remarkable difference in structural relaxation dynamics of conventionally prepared bulk glass and vapor-deposited thin films
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Journal Articles

Double glass transition in polyethylene naphthalate by MDSC, BDS, and TSDC

Open Access
Juan Carlos Cañadas, José Antonio Diego, Sergio Diez-Berart, David Orencio López, Miguel Mudarra, Josep Salud, Jordi Sellarès
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054507 (2024)
https://doi.org/10.1063/5.0218135
Published: August 2024
View articletitled, Double glass transition in polyethylene naphthalate by MDSC, BDS, and TSDC
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Journal Articles

Cyanonaphthalene and cyanonaphthyl radicals: Vibrational structures via computed negative ion photoelectron spectra and thermochemistry of 1- and 2-cyanonaphthalene

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Nolan J. White, Lucia A. Vargas, Wyatt W. Tunstall, Dushmantha N. Koku Hannadige Abeysooriya, Wilson K. Gichuhi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034306 (2024)
https://doi.org/10.1063/5.0220823
Published: July 2024
View articletitled, Cyanonaphthalene and cyanonaphthyl radicals: Vibrational structures via computed negative ion photoelectron spectra and thermochemistry of 1- and 2-cyanonaphthalene
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Journal Articles

Fixed-node diffusion Monte Carlo shows promise for modeling reaction thermochemistry of hydrocarbon-based radicals

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Timothy B. Huber, Ralph A. Wheeler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034303 (2024)
https://doi.org/10.1063/5.0211903
Published: July 2024
View articletitled, Fixed-node diffusion Monte Carlo shows promise for modeling reaction thermochemistry of hydrocarbon-based radicals
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Journal Articles

Nonlinear susceptibilities and higher-order responses related to physical aging: Wiener–Volterra approach and extended Tool–Narayanaswamy–Moynihan models

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Kevin Moch, Catalin Gainaru, Roland Böhmer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014502 (2024)
https://doi.org/10.1063/5.0207122
Published: July 2024
View articletitled, Nonlinear susceptibilities and higher-order responses related to physical aging: Wiener–Volterra approach and extended Tool–Narayanaswamy–Moynihan models
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Journal Articles

Enhancing the dielectric constant of zwitterionic liquids via dipole moment and anion chemistry

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Wenwen Mei, Ralph H. Colby, Robert J. Hickey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014506 (2024)
https://doi.org/10.1063/5.0213612
Published: July 2024
View articletitled, Enhancing the dielectric constant of zwitterionic liquids via dipole moment and anion chemistry
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