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Journal Articles

High pressure structural and lattice dynamics study of α-In2Se3

Open Access
Shiyu Feng, Baihong Sun, Wenting Lu, Haikai Zou, Chenxin Wei, Qian Zhang, Bihan Wang, Martin Kunz, Hirokazu Kadobayashi, Azkar Saeed Ahmad, Elad Koren, Elissaios Stavrou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234505 (2025)
https://doi.org/10.1063/5.0266372
Published: June 2025
View articletitled, High pressure structural and lattice dynamics study of α-In2Se3
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Journal Articles

Origins of NpO22+ XAS features: Hydrated compared to isolated NpO22+

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Paul S. Bagus, Connie J. Nelin, Michael Trumm, Bianca Schacherl, Tonya Vitova
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 204706 (2025)
https://doi.org/10.1063/5.0263322
Published: May 2025
View articletitled, Origins of NpO22+ XAS features: Hydrated compared to isolated NpO22+
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Journal Articles

InCl3-modified In2O3/CdS double electron transport layers for high-performance Sb2(S, Se)3 solar cell

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Chuanyu Liu, Zixiu Cao, Wei Cheng, Yue Liu, Yanyan Liu, Yongping Dai, Jiabin Dong, Jianpeng Li, Xuejun Xu, Yi Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 204704 (2025)
https://doi.org/10.1063/5.0265394
Published: May 2025
View articletitled, InCl3-modified In2O3/CdS double electron transport layers for high-performance Sb2(S, Se)3 solar cell
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Journal Articles

Facile synthesis of carbon-coated silicon nanocomposite with tremella-like porous structure for superior lithium-ion storage

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Lihua Ma, Jibin Tian, Xiaozhong Zhou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184703 (2025)
https://doi.org/10.1063/5.0265543
Published: May 2025
View articletitled, Facile synthesis of carbon-coated silicon nanocomposite with tremella-like porous structure for superior lithium-ion storage
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Journal Articles

Martini 3 coarse-grained model of enzymes: Framework with validation by all-atom simulations and x-ray diffraction measurements

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Mason Hooten, N. Sanjeeva Murthy, Nityananda Pal, Sagar D. Khare, Adam J. Gormley, Meenakshi Dutt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 135104 (2025)
https://doi.org/10.1063/5.0247634
Published: April 2025
View articletitled, Martini 3 coarse-grained model of enzymes: Framework with validation by all-atom simulations and x-ray diffraction measurements
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Journal Articles

Fatty acid methyl ester ethoxylate additive for enhancing high-temperature aqueous zinc-ion battery performance

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Xiaoxi Zhao, Bingjun Yang, Qunji Xue, Xingbin Yan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 134706 (2025)
https://doi.org/10.1063/5.0265189
Published: April 2025
View articletitled, Fatty acid methyl ester ethoxylate additive for enhancing high-temperature aqueous zinc-ion battery performance
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Journal Articles

Excited-state structural characterization of a series of nanosecond-lived [ Fe ( terpy ) 2 ] 2 + derivatives using x-ray solution scattering

Open Access
Bianca L. Hansen, Verena Markmann, Mátyás Pápai, Philipp Lenzen, Morten Lunn Haubro, Antal Mikeházi, Zoltán Németh, Andor Vancza, Matteo Levantino, Serhane Zerdane, Diana Bregenholt Zederkof, Dmitry Khakhulin, Asmus Ougaard Dohn, Martin Meedom Nielsen, Kristoffer Haldrup, György Vankó
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124308 (2025)
https://doi.org/10.1063/5.0237705
Published: March 2025
View articletitled, Excited-state structural characterization of a series of nanosecond-lived [ Fe ( terpy ) 2 ] 2 + derivatives using x-ray solution scattering
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Journal Articles

Fine analysis of the effect of NH3 on the microstructure of mixed KCl and NH4Cl aqueous solutions

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Qingqing Zhang, Fei Li, Xiaofu Guo, Mengdan Qiao, Jie Liu, Yingying Zhao, Shizhao Wang, Junsheng Yuan, Zhiyong Ji
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124504 (2025)
https://doi.org/10.1063/5.0252593
Published: March 2025
View articletitled, Fine analysis of the effect of NH3 on the microstructure of mixed KCl and NH4Cl aqueous solutions
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Journal Articles

Theoretical approach to the crystal structure of poly(butylene 2,5-furandicarboxylate) as revealed by density functional theory

Open Access
Óscar Toledano, Óscar Gálvez, Esther Rebollar, Aurora Nogales, Tiberio A. Ezquerra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124902 (2025)
https://doi.org/10.1063/5.0253473
Published: March 2025
View articletitled, Theoretical approach to the crystal structure of poly(butylene 2,5-furandicarboxylate) as revealed by density functional theory
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Journal Articles

Structure of molten ytterbium aluminum garnet

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Stephen K. Wilke, Abdulrahman Al-Rubkhi, Chris J. Benmore, Jörg Neuefeind, Chihiro Koyama, Takehiko Ishikawa, Rina Shimonishi, Richard Weber
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124501 (2025)
https://doi.org/10.1063/5.0254095
Published: March 2025
View articletitled, Structure of molten ytterbium aluminum garnet
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Journal Articles

Unusual zero field cooled exchange bias and related mechanism in YBaCuFeO5–Ni0.3Zn0.7Fe2O4 composites

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A. K. Sahoo, Anupama Pati, Sujata Kumari Ray, Payala Sahoo, Vishal Kumar, Sanjay Singh, S. Dash
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114702 (2025)
https://doi.org/10.1063/5.0249484
Published: March 2025
View articletitled, Unusual zero field cooled exchange bias and related mechanism in YBaCuFeO5–Ni0.3Zn0.7Fe2O4 composites
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Journal Articles

Structure and supramolecular organization of silver nitrate modified epoxy or amino terminated liquid oligoethers

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I. N. Senchikhin, P. V. Konarev, V. V. Volkov, A. L. Trigub, E. S. Zhavoronok
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094307 (2025)
https://doi.org/10.1063/5.0253409
Published: March 2025
View articletitled, Structure and supramolecular organization of silver nitrate modified epoxy or amino terminated liquid oligoethers
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Journal Articles

Scattering-based structural inversion of soft materials via Kolmogorov–Arnold networks

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Chi-Huan Tung, Lijie Ding, Ming-Ching Chang, Guan-Rong Huang, Lionel Porcar, 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. 162, 074106 (2025)
https://doi.org/10.1063/5.0253877
Published: February 2025
View articletitled, Scattering-based structural inversion of soft materials via Kolmogorov–Arnold networks
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Journal Articles

Structural refinement and magnetic tuning in cobalt-substituted SrFe12O19 hexaferrite

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Moatoshi, C. Borgohain, S. D. Kaushik, J. P. Borah
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054719 (2025)
https://doi.org/10.1063/5.0244691
Published: February 2025
View articletitled, Structural refinement and magnetic tuning in cobalt-substituted SrFe12O19 hexaferrite
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Journal Articles

Study of the electronic structure of NixTiSe2 by EMF method

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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

Boroxol ring dissolution in molten and glassy B2O3 by neutron and x-ray diffraction difference methods

Open Access
O. L. G. Alderman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054502 (2025)
https://doi.org/10.1063/5.0248235
Published: February 2025
View articletitled, Boroxol ring dissolution in molten and glassy B2O3 by neutron and x-ray diffraction difference methods
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Journal Articles

Isovalent substitution-induced pseudodoping in ZrxTi1−xSe2 transition metal dichalcogenides

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A. I. Merentsov, I. Píš, A. S. Shkvarin, M. S. Postnikov, Y. M. Yarmoshenko, E. G. Shkvarina, A. A. Titov, A. O. Onischenko, A. N. Titov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 044704 (2025)
https://doi.org/10.1063/5.0245563
Published: January 2025
View articletitled, Isovalent substitution-induced pseudodoping in ZrxTi1−xSe2 transition metal dichalcogenides
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Journal Articles

Ab initio calculations of electric field gradients in H-bond rich molecular crystals with nearly experimental accuracy

Open Access
Alan Gregorovič
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034105 (2025)
https://doi.org/10.1063/5.0237730
Published: January 2025
View articletitled, Ab initio calculations of electric field gradients in H-bond rich molecular crystals with nearly experimental accuracy
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Journal Articles

Desertion of anomalous magnetic transition and emergence of metallic state in Cu doped Eu2Ru2O7 pyrochlore

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Soma Chatterjee, I. Das
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 244706 (2024)
https://doi.org/10.1063/5.0238254
Published: December 2024
View articletitled, Desertion of anomalous magnetic transition and emergence of metallic state in Cu doped Eu2Ru2O7 pyrochlore
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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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