RSC – Phys. Chem. Chem. Phys. latest articles- Regulation of the Valleytronic Properties in Single-Layer NbSeCl Tháng Mười Hai 13, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03706E, PaperXiaole Qiu, Benchao Gong, Wenjun Zhang, Bing Liu, Kai Han, Hongchao YangThe regulation of the valleytronic properties of two-dimensional materials can contribute to the in-depth study of valley physics and improve its potential for applications in valleytronic devices. Herein, we systematically...The content of this RSS Feed (c) […]Xiaole Qiu
- Predicting Miscibility in Binary Compounds: A Machine Learning and Genetic Algorithm Study Tháng Mười Hai 13, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03879G, PaperChiwen Feng, Yanwei Liang, Jiaying Sun, Renhai Wang, Huaijun Sun, Huafeng DongThe combination of data science and materials informatics has significantly propelled the advancement of multi-component compound synthesis research. This study employs atomic-level data to predict miscibility in binary compounds using...The content of this RSS Feed (c) […]Chiwen Feng
- Molecular dynamics of evaporative cooling of water clusters Tháng Mười Hai 13, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03980G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Martin Klíma, Jiří Janek, Jiri KolafaThe cooling of water clusters through evaporation into a vacuum is studied using classical molecular dynamics with the SPC water model, and the results are compared with […]Martin Klíma
- Structure and crystallization behavior of aqueous KCl–MgCl2 solutions Tháng Mười Hai 13, 2024Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP03684K, PaperYifa Du, Yanan Wu, Xu Zhao, Jianrong Zeng, Yunxia Wang, Lingzong Meng, Hongyan Liu, Yongquan Zhou, Fayan ZhuPotassium resources are abundant in the brine of chloride-type salt lakes.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS […]Yifa Du
- Flow-driven pattern formation during coacervation of Xanthan Gum with a cationic surfactant Tháng Mười Hai 13, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP01055H, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Yorgos Stergiou, Alexandros Perrakis, Anne De Wit, Karin SchwarzenbergerWe experimentally demonstrate that the coacervation of a biopolymer can trigger a hydrodynamic instability when a coacervate is formed upon injection of a Xanthan […]Yorgos Stergiou
- Further Exploration on the Physicochemical Nature of μ2-Bridge-Relevant Deprotonations via the Elucidation of Four Kinds of Alditol Complexes Tháng Mười Hai 12, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03612C, PaperYi Wu, Linchen Xie, Ye Jiang, Anqi He, Da Li, Limin Yang, Yizhuang Xu, Kexin Liu, Yukihiro Ozaki, Isao NodaSingle-crystal structures of four alditol complexes are presented. In LuCl3/galactitol and ScCl3/myo-inositol complexes, μ2-bridge-relevant deprotonations were observed. The polarization from two rare earth ions in the μ2-bridge activates […]Yi Wu
- Evaluation of Hydrogen Storage in Sandstone Reservoirs using 1H Nuclear Magnetic Resonance Spectroscopy Tháng Mười Hai 12, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04366A, CommunicationSon T. Dang, Sidi Mamoudou, Chandra S. Rai, Tuan A HoEvaluation of hydrogen storage capacity of porous rocks is crucial for underground hydrogen storage. Using 1H Nuclear Magnetic Resonance (NMR) spectroscopy we successfully characterized the hydrogen responses and identified storage...The content of this RSS Feed (c) The […]Son T. Dang
- Antiferromagnetic semiconductor nature inGeS2monolayer doped with Mn and Fe transition metals Tháng Mười Hai 12, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03570D, PaperOn Vo Van, Huynh Thi Phuong Thuy, Jonathan Sanchez Guerrero, Hoat Do MinhThe absence of intrinsic magnetism in two-dimensional (2D) materials demands the functionalization as a necessity towards broadening their applications. In this work, doping with transition metals (Mn and Fe) is...The content of this RSS Feed […]On Vo Van
- Molecular dynamics as an efficient process to predict 15N chemical shift anisotropy at very high NMR magnetic field Tháng Mười Hai 12, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03821E, PaperMaggy HOLOGNE, Po-Chia Chen, François-Xavier Cantrelle, Olivier WalkerThe emergence of very high NMR magnetic fields will certainly encourage the study of larger biological systems with their dynamics and interactions. NMR spin relaxation allows to probe dynamical properties...The content of this RSS Feed (c) The Royal Society of […]Maggy HOLOGNE
- Atomistic adsorption of PETase onto large-scale PET 3D-models that mimic reality Tháng Mười Hai 12, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03488K, PaperPedro Paiva, Emiliano Ippoliti, Paolo Carloni, Pedro Alexandrino Fernandes, Maria Joao Joao RamosPolyethylene terephthalate (PET) has been widely used in plastic products, leading to massive PET waste accumulation in ecosystems worldwide. The efforts to find greener processes for dealing with post-consumer PET...The content of this RSS Feed […]Pedro Paiva
- Frequency and Time Domain 19F ENDOR Spectroscopy: Role of Nuclear Dipolar Couplings to Determine Distance Distributions Tháng Mười Hai 12, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04443F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Annemarie Kehl, Lucca Sielaff, Laura Remmel, Maya Lilly Rämisch, Marina Bennati, Andreas Meyer19F electron-nuclear double resonance (ENDOR) spectroscopy is emerging as a method of choice to determine molecular distances in biomolecules in […]Annemarie Kehl
- Revisiting strategies to improve the performance of hematite photoanodes for water photoelectrolysis Tháng Mười Hai 11, 2024Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP02922D, PerspectiveFlavio L. Souza, Ingrid Rodríguez-Gutiérrez, João Batista Souza, Edson R. LeiteThe intricate interplay between morphology optimization, band engineering and chemical modification are critically discussed in this perspective.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed […]Flavio L. Souza
- Multi-scale circuit model bridges molecular modeling and experimental measurements of conductive metal-organic framework supercapacitors Tháng Mười Hai 11, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP02487G, PaperLiang Niu, Zhou Liu, Ding Yu, Volker Presser, Ming Chen, Guang FengThe multi-scale model is crucial for combining experiments and simulations to reveal the energy storage mechanism. As novel electrode materials, conductive metal-organic frameworks (c-MOFs) provide an ideal platform for understanding...The content of this RSS Feed (c) […]Liang Niu
- Wavelength-dependent intersystem crossing dynamics of phenolic carbonyls in wildfire emissions Tháng Mười Hai 11, 2024Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP03501A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Rashid R. Valiev, Yiheng He, Tate Weltzin, Allen Zhu, Dong Lee, Ellery Moore, Aidan Gee, Greg Drozd, Theo KurtenThe comparison between the measured dependence of quantum yields of phenolic carbonyl loss and […]Rashid R. Valiev
- A new carbon allotrope with high carrier mobility and optical absorption Tháng Mười Hai 11, 2024Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP02685C, PaperZhigang Shao, Guangyu Zhou, Canglong Wang, Lei YangThe structure, thermodynamic properties and unique electronic properties of a new two-dimensional carbon allotrope, TBT-g, are described in figure.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) […]Zhigang Shao
- Enhancing the stability and performance of Ni-rich cathode materials through Ta doping: a combined theoretical and experimental study Tháng Mười Hai 11, 2024Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP03911D, PaperFrederike Monsees, Casimir Misiewicz, Mert Dalkilic, Diddo Diddens, Andreas HeuerTa doping in NMC improves oxygen stability during cycling, reducing gas release and enhancing structural integrity, as shown through combined experimental and computational methods.To cite this article before page numbers are assigned, use the DOI form of citation […]Frederike Monsees
- Sulfur-doping effects on the oxygen vacancy formation of LaBO3 (B= Fe, Co, and Ni) perovskites Tháng Mười Hai 11, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03834G, PaperTing Jia, Yinuo Hao, Hua HaoOxygen vacancy (VO) formation in perovskites plays an important role in improving their functional applications. Using density functional theory calculations, we investigated the effect of sulfur (S) doping on the...The content of this RSS Feed (c) The Royal Society of ChemistryTing Jia
- Elucidation of the Co4+ State with Strong Charge-Transfer Effects in Charged LiCoO2 by Resonant Soft X-ray Emission Spectroscopy at the Co L3 edge Tháng Mười Hai 10, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03759F, PaperDaisuke Asakura, Takaaki Sudayama, Yusuke Nanba, Eiji Hosono, Hisao Kiuchi, Kosuke Yamazoe, Jun Miyawaki, Yoshihisa Harada, Atsuo Yamada, Ru-Pan Wang, Frank M F de GrootTo understand the electronic-structure change of LiCoO2, a widely used cathode material in Li-ion batteries, during charge–discharge, we performed ex situ soft X-ray […]Daisuke Asakura
- Motility-induced collapse of active brownian particle polymer chain Tháng Mười Hai 10, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03731F, PaperAleksandr Buglakov, Vasilisa Lelecova, Alexander V. ChertovichAbility of particles to transform absorbed energy into translational movements brings peculiar orderings into the nonequilibrium matter. Connected together into the chain, these particles collectively behave completely different from well-known...The content of this RSS Feed (c) The Royal Society of ChemistryAleksandr Buglakov
- Pure spin currents induced by asymmetric H-passivation in B3C2P3 nanoribbons Tháng Mười Hai 10, 2024Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP03033H, PaperJing-Jing He, Jia-Bei Dong, Ling-Xiao Liu, Qin-Yue Cao, Jun-Yi Gu, Ying Zhang, Min Hua, Jia-Ren Yuan, Xiao-Hong YanElectronic and magnetic properties of B3C2P3 nanoribbons are modulated by various H-passivation schemes, among which an asymmetric H-passivation scheme enables bipolar magnetic semiconductors resulting in pure spin currents.To cite this […]Jing-Jing He
- Regulation of the Valleytronic Properties in Single-Layer NbSeCl Tháng Mười Hai 13, 2024
