RSC – Phys. Chem. Chem. Phys. latest articles- A dozen predicted SiGe alloys with low enthalpies and strong absorption of sunlight for photovoltaic applications January 17, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP03927K, PaperZehao Lin, Qingyang Fan, Qing Pang, Jin Zhong Zhang, Dangli Gao, Yuling SongWe predicted 12 stable 2–8H stacked SiGe structures with low enthalpies and high absorption via crystal prediction software. We also observed and explored property changes under stress, offering a theoretical basis for optoelectronic application.To cite […]Zehao Lin
- Cyclic Cooperativity Contributions Determine the Hydrogen Bond Strengths in Molecular Clusters January 17, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04741A, PaperAyush Shivhare, Bharti Dehariya, Shridhar R. Gadre, Milind M. DeshmukhIn a recent communication (Phys. Chem. Chem. Phys., 2024, 26, 21332), we proposed a method for calculating the energy of a hydrogen bond (HB), which is common to two or...The content of this RSS Feed (c) The Royal […]Ayush Shivhare
- Revisiting the in-plane and in-channel diffusion of lithium ions in a solid-state electrolyte at room temperature through neural network-assisted molecular dynamics simulations January 17, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04472J, PaperYao Huang, Dan Zhao, Mingsen Deng, Hujun ShenDeveloping superionic conductor (SIC) materials offers a promising pathway to achieving high ionic conductivity in solid-state electrolytes (SSEs). The Li10GeP2S12 (LGPS) family has received significant attention due to its remarkable ionic...The content of this RSS Feed (c) The Royal Society of […]Yao Huang
- Disappearing and reappearing of structure order in colloidal photonic crystals January 17, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04395B, PaperFeng GAO, Xinyu Jiang, Junjun Qiu, Tong An, Manyao Zhang, Xiaokun Song, Nan Shi, Xiuhong Li, Tongxiang Fan, Qibin ZhaoMechanoresponsive colloidal photonic crystals embedded in elastic solid matrices exhibit tunable optical properties under mechanical force, showing great potential for various applications. However, the response of colloidal crystals […]Feng GAO
- Elaborating H-bonding effect and excited state intramolecular proton transfer of 2-(2-hydroxyphenyl)benzothiazole based D–π–A fluorescent dye January 17, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP04141K, PaperXiu-Min Liu, Yin Yu, Shu-Ying Xu, Xue-Hai JuThe effects of the electron-donors, substituent positions and solvent polarity on the fluorescence properties and the ESIPT mechanisms of HBT derivatives were investigated through time-dependent density functional theory (TDDFT) calculations.To cite this article before page numbers are assigned, use the […]Xiu-Min Liu
- Correction: Ab initio study of temperature-dependent piezoelectric and electronic properties of thermally stable GaPO4 January 17, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP90008E, Correction Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Xiaoqing Yang, Pan Guo, Shunbo Hu, Zhibin Gao, Wenliang Yao, Jinrong Cheng, Samuel Poncé, Baigeng Wang, Wei RenTo cite this article before page numbers are assigned, use the DOI form of citation […]Xiaoqing Yang
- The mobility of polypeptide chains in cow femur bones controlled by an electric field January 17, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP03754E, PaperFernando Daniel Lambri, Federico Guillermo Bonifacich, Melania Lucila Lambri, Mariel Antonella Lambri, Ricardo Raúl Mocellini, Griselda Irene Zelada, Osvaldo Agustín LambriDMA studies conducted under a high direct electric field are sensitive to the state of denaturation of the collagen in bones. This could be a useful tool […]Fernando Daniel Lambri
- Expansion counteraction effect assisted vanadate with rich oxygen vacancies as a high cycling stability cathode for aqueous zinc-ion batteries January 17, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03410D, PaperXiao-Luan Xie, Yi-Fan Li, Cheng Wang, Dawei Gu, Lei Wang, Qiao Qiao, Yang Zou, Zhi-Yuan Yao, Lin-Jiang Shen, Xiaoming RenIn this study, a novel tunnel structure vanadate NaVO (Na0.4V2O4.96) cathode for aqueous zinc ion batteries (AZIBs), is facilely fabricated by thermal decomposition of polyoxovanadate containing NH4+ ions. […]Xiao-Luan Xie
- A novel cellulose-derived graphite carbon/ZnO composite by atomic layer deposition as over-wideband microwave absorbents January 17, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04707A, PaperGuangguang Guan, Xiaoqiang Li, Jiebai Li, Meng Chen, Hongpeng Liu, Wenbo Zhang, Jingyuan Wei, Yangtao ZhouIt is a major challenge to obtain broadband microwave absorption (MA) properties using low dielectric or magnetic nanoparticles decorated- carbon composites due to the limited single conductive loss or polarization...The content of […]Guangguang Guan
- Methyl side-groups control the Ia3d phase in core-non-symmetric aryloyl-hydrazine-based molecules January 17, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03919J, PaperSota Takebe, Nachia Isobe, Taro Udagawa, Yasuhisa Yamamura, Kazuya Saito, Yohei Miwa, Kei Hashimoto, Shoichi KutsumizuControl of the formation of liquid crystalline Ia3d gyroid phases and their nanostructures is critical to advance the materials chemistry based on the structural feature of three-dimensional helical networks. Here,...The content of […]Sota Takebe
- Tuning the Lanthanide Binding Tags for Preferential Actinide Chelation: an all atom Molecular Dynamics study January 17, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04203D, PaperVijayakriti Mishra, Mahesh Sundararajan, Arup K Pathak, Pramilla D Sawant, Tusar BandyopadhyayThe present study focuses on designing mutant peptides derived from the Lanthanide Binding Tag (LBT) to enhance selectivity for trivalent actinide (An³⁺) ions over lanthanides (Ln³⁺) metal ions (M). LBT,...The content of this RSS Feed (c) […]Vijayakriti Mishra
- Comprehensive DFT Investigation of Small-Molecule Adsorption on the Paradigm M-MOF-74 Family of Metal-Organic Frameworks January 17, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP02873B, PaperNazli Jodaeeasl, Shiliang Wang, Anguang Hu, Gilles PeslherbeThe capture of toxic chemicals such as NH3, H2S, NO2 and SO2 is essential due to the tremendous threats they pose to human health and the environment. The M-MOF-74 family...The content of this RSS Feed (c) The Royal Society of […]Nazli Jodaeeasl
- Computational exploration of the electrochemical oxidation mechanism of thiocyanate catalyzed by cobalt-phthalocyanines January 16, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP04256E, PaperSebastián Miranda-Rojas, Néstor Gutiérrez-Sánchez, Carlos Orellana, Kevin Blanco-Esperguez, Sasha Gazzari-Jara, Paulina Sierra-Rosales, Fernando MendizábalThis work aimed to clarify the electrocatalytic oxidation mechanism of SCN−, which requires high overpotentials on common electrodes. Using a Co-based system, we explored ligand effects on the reaction pathway, enhancing their efficiency.To cite […]Sebastián Miranda-Rojas
- First-principles study of CO2 and H2O adsorption on the anatase TiO2(101) surface: effect of Au doping January 16, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP03511A, PaperHuan Zhang, Meijun Yin, Shuangli Du, Yitao Li, Jialiang Bai, Haonan Chai, Jun Ren, Mingji DingCO2 and H2O molecules are more likely to be adsorbed at the two-coordinated O atom near the Au atom.To cite this article before page numbers are assigned, use the DOI form of […]Huan Zhang
- Emergent superconductivity driven by Van Hove singularity in a Janus Mo2PS monolayer January 16, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP04053H, PaperMeng Tang, Wenyuan Zhang, Guochun Yang, Huiqiu DengThe Janus Mo2PS monolayer with the breaking of out-of-plane mirror symmetry can induce superconductivity, and its Tc value can reach 9.09 K at a tensile strain of 9%.To cite this article before page numbers are assigned, use the DOI form […]Meng Tang
- Al doped silica glass: investigation of structural response and defects interactions based on crystalline models January 16, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04581E, PaperAstrid Marthinsen, Bartłomiej A. Gaweł, Anna Górska-Ratusznik, Kamila Gaweł, Gabriela Warden, Marisa Di Sabatino, Benny HallamHigh Purity Quartz glass is an important material in high-tech industry like semiconductors and photovoltaics due to, among other properties, its good mechanical performance at high temperatures. Small amounts of...The content of […]Astrid Marthinsen
- First-Principles Prediction of Intrinsic Ferrovalley Properties in Janus Rare-Earth PrXY (X≠Y=Cl, Br, I) Monolayers January 16, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03519D, PaperHuai-Jin Zhang, Yuping Tian, Cui Jiang, Xiangru Kong, Wei-Jiang GongIn this work, using first-principles calculations,we predict a promising class of two-dimensional ferromagnetic semiconductors, namely Janus PrXY(X≠Y=Cl,Br,I) monolayers. Through first-principles calculations, we found that PrXY monolayers have excellent dynamic and...The content of this RSS Feed (c) The Royal […]Huai-Jin Zhang
- Influence of Solution Stoichiometry on the Thermodynamic Stability of Prenucleation FeS Clusters January 15, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03758H, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Vincent Peters, Janou Aranka Koskamp, Devis Di Tommaso, Mariette WolthersThe significance of iron sulphide (FeS) formation extends to "origin of life" theories, industrial applications, and unwanted scale formation. However, the initial stages […]Vincent Peters
- Pressure-driven phase transformations on Mg3Ca(CO3)4 huntite carbonate January 15, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04200J, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.David Santamaria, Raquel Chulia-Jordan, Benedito Donizeti Botan-Neto, Ganesh Bera, Julio Julio Pellicer-Porres, Lkhamsuren Bayarjargal, Alberto Otero-de-la-Roza, Catalin PopescuMagnesium and calcium carbonate minerals are significant reservoirs of Earth’s carbon and the understanding their […]David Santamaria
- Universal kinetic description for the thermal dehydration of sodium carbonate monohydrate powder across different temperatures and water vapor pressures January 15, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04624B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Shunsuke Fukunaga, Yuto Zushi, Mito Hotta, Nobuyoshi KogaThe thermal dehydration of sodium carbonate monohydrate (SC-MH) exhibits kinetic characteristics that are typical of the thermal decomposition of solids with a reversible nature. One […]Shunsuke Fukunaga
- A dozen predicted SiGe alloys with low enthalpies and strong absorption of sunlight for photovoltaic applications January 17, 2025
