RSC – Phys. Chem. Chem. Phys. latest articles- Spectroscopy of C120− and larger fulleride cluster monoanions in the mid-infrared Tháng 9 16, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03392F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Miriam Kappe, Milan Ončák, Andrew M Ellis, Gabriel Schöpfer, Arne Schiller, Elisabeth Gruber, Paul ScheierAn optical spectrum of the singly charged anionic dimer of C60, the C120- anion, is reported for the […]Miriam Kappe
- Computational Insights into the Chemical Reaction Networks of C3H6O3, C3H7O3 and C2H5O2: Implications for the Interstellar Medium Tháng 9 16, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01690H, PaperAnxo Lema-Saavedra, Antonio Fernandez-Ramos, Emilio Martinez-NunezThe formation of complex organic molecules (COMs) in the interstellar medium (ISM) is central to astrochemistry and prebiotic chemistry, as these species may act as precursors to biomolecules essential for...The content of this RSS Feed (c) The Royal Society of ChemistryAnxo Lema-Saavedra
- Reactivity of polonium towards quartz surfaces Tháng 9 16, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP02381E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Katharina Hermainski, Alexander Yakushev, Dominik Dietzel, Christoph Emanuel Düllmann, Jochen Ballof, Pavol Mošat’, Felix Sprunk, Pavel Bartl, Jan John, Jörg Krier, Mojmír Němec, Jon Petter Omtvedt, Jan ŠtursaSingle-atom gas–solid thermochromatography shows that […]Katharina Hermainski
- Phase-Transition-Mediated Impact Desensitization of FOX-7 at Elevated Temperatures Tháng 9 16, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02471D, PaperXue Zheng, Shaojun Yu, Zhijian Yang, Congmei Lin, Chuan Deng, Ling Ding, Shiliang Huang, Jinjiang Xu, Zhongping Liu, Bingru Zhang, Lixiao Hao, Xinjie Wang, Chunliang Ji, Yushi Wen, Xiaogan DaiThe reduction of mechanical sensitivity in energetic materials is a critical safety concern. This research demonstrates that the […]Xue Zheng
- A VCD study on micro-solvation and self-aggregation of N-acetyl tryptophan propylamide Tháng 9 16, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP02728D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Dilber Tan, Veronika Stoianova, Christian MertenExtracting conformational preferences and preferred solvation states from MD simulations aids the micro-solvation basis analysis of VCD spectra.To cite this article before page numbers are assigned, use […]Dilber Tan
- Positron binding in large water clusters: insight into cage-structured systems Tháng 9 16, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02654G, PaperDaisuke Yoshida, Toshiyuki Takayanagi, Yukiumi Kita, Tomomi Shimazaki, Masanori TachikawaWe present a first-principles study for positron binding to cage-structured hydrogen bonded structures of large water clusters (H2O)n with selected sizes in the range from n = 8 to 36....The content of this RSS Feed (c) The Royal […]Daisuke Yoshida
- Accelerating drug discovery for Disease X via AlphaFold2 driven drug repositioning strategy Tháng 9 15, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01365H, PaperHui-Xuan Zhao, Wentao Qi, Ke Liu, Jiayi Zhao, Xueping Hu, Wei-Qiao DengWith global concerns about possible outbreaks of Disease X similar to COVID-19 in the future, it is crucial to develop and refine effective drug discovery strategies. Here, we reported a...The content of this RSS Feed (c) […]Hui-Xuan Zhao
- Intramolecular Charge Polarization Dictates Intermolecular π-π Stacking Revealed in Single-Molecule junction Tháng 9 15, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02382C, PaperJunrui Zhang, Chao Chen, xianjing Xie, Wanting Zhao, Yijian Ma, Hu Zhang, Chengshuo Shen, Wei Liu, Xunshan LiuA comprehensive understanding of intermolecular π-π stacking effect at the single-molecule scale is vital for advancing novel materials in fields such as organic semiconductors and optoelectronic devices. In this study,...The […]Junrui Zhang
- Revealing the dominant reactive oxygen species in aqueous amine solutions for carbon capture Tháng 9 15, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP02617B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Dipam Patel, Jiwon Yu, Gyeong S. HwangTheory reveals the reactive oxygen species (ROS) responsible for oxidative degradation (OD) of amine solvents during CO2 capture. Further computations identify the metal complexes responsible for […]Dipam Patel
- High-Pressure Structural Evolution and Intermolecular Interactions in CL-20 and CL-20/HMX Cocrystal Tháng 9 15, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02451J, PaperJunyu Fan, Xiaoxuan Han, Xiaoran Shi, Pengju Wang, Nan GaoUnderstanding the pressure response of energetic materials (EMs) is crucial for addressing issues pertaining to sensitivity, performance, and safety. In this work, the pressure-dependent Raman spectroscopy in conjunction with structure...The content of this RSS Feed (c) The Royal […]Junyu Fan
- Unveiling The Molecular Features of p- and n-Doped Polyfluorene Tháng 9 15, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01933H, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Andrés F. Quintero-Jaime, Francisco Huerta, Francisco MontillaThe electrochemical doping processes of poly(9,9-dioctylfluorene) films have been studied by a combination of vibrational and electronic spectroscopy with electrochemical methods. This analysis provided a comprehensive […]Andrés F. Quintero-Jaime
- Microscopic Insight into Self-Assembly of Amphiphilic Peptides: The Influence of The Hydrophilic Residues Tháng 9 15, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03080C, PaperYichang Liu, Song Xie, Ziwei Chen, Jinsong Gao, Keying Xu, Ping Gao, Lizhi Jiang, Jinyu LiUnveiling the self-assembly mechanism of amphiphilic peptide is crucial for the development of functional supramolecular biomaterials. The chemical properties of hydrophilic amino acids play an essential role in this process....The content of […]Yichang Liu
- Adsorption performance of ZSM-5 and MCM-41 molecular sieves for light hydrocarbons and liquefied petroleum gas Tháng 9 15, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01961C, PaperWenxing Qi, Tongyuan Liu, Lihong Nie, Hongtao Jiang, Beifu WangMinor hydrocarbon emissions during crude oil storage and transportation lead to resource loss and environmental risks.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The […]Wenxing Qi
- Raman scattering and X-ray diffraction study of the temperature- and pressure-induced multistep spin transition in the complex {FeII(AnPy)2[AgI(CN)2]2]}·NO2bz Tháng 9 15, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02831K, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Yasmine Remili, Maryam Nasimsobhan, Rubén Turo-Cortés, Laure Vendier, Carlos Bartual-Murgui, Gábor Molnár, Azzedine Bousseksou, José Antonio Real CabezosWe acquired Raman spectra and X-ray diffraction (XRD) patterns across the temperature- and pressure-induced multistep […]Yasmine Remili
- Quantifying Binding Stability by Clustering Conformations to Enhance Binding Prediction Accuracy Tháng 9 15, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02983J, PaperHe Cao, Xiaoxu Li, Xinyi Wan, Wenxiao Li, Renjie Zhu, Jiaxin Tian, Bingjun Lin, Zefeng Deng, Jiangcheng Yao, Rafaqat Hussain, Ting Wang, Suxing Tuo, Wei Luo, Bo Kong, Hong-Hui Wang, Chun-Hui ZhangAccurate prediction of ligand-protein binding remains a central challenge in drug design. Incorporating bound‑state dynamics promises […]He Cao
- Universal terahertz trace molecular fingerprint sensing based on high-degree-of-freedom dielectric metagrating Tháng 9 15, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01886B, PaperDan Meng, Zhaofu Chen, Changsheng Shen, Hehong Fan, Changgui Lu, Ningfeng Bai, Qilong WangLabel-free molecular detection plays a vital role in the terahertz (THz) field but remains limited by weak light–matter interaction and narrow detection bandwidth, especially for trace analytes. Here, we propose...The content of this RSS […]Dan Meng
- Hydroxyl-regulated CoMoO4 nanotubes as an efficient bifunctional electrocatalyst for the hydrogen/oxygen evolution reaction Tháng 9 15, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01249J, PaperHeng Ke, Yaya Xie, Yi Luo, Yinhong Gao, Lan Yin, Jun Fu, Liangzhe Chen, Wentao Tang, Youbing Zhang, Jing Ding, Zhe Fu, Faquan YuHydroxyl-regulated CoMoO4 nanotube electrocatalyst was successfully synthesized via a simple one-step hydrothermal method. The electrocatalytic performance of CoMoO4–E is superior to those of most […]Heng Ke
- Mesoporous Ni3S2@Ni incorporated and N-doped Carbon Nanohorns-Carbon Nanosheets: Heterostructure Construction and Electron Modulation for an Efficient Electrocatalyst in Oxygen Evolution Reaction Tháng 9 14, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02359A, PaperMing Chen, Ming-Yang Zhao, Feng-Ming Liu, Rong Wan, Xing Qian, Xing Zhang, Zhong-Yong Yuan, Chunsheng Li, Li Xiao-YunOxygen evolution reaction (OER) is a key electrochemical reaction in water splitting, but its slow kinetics necessitates the engagement of electrocatalysts to reduce the overpotential and improve reaction efficiency. In...The […]Ming Chen
- Carbon Support Curvature Modulates CO2 Activation on Molybdenum Carbide Clusters Tháng 9 14, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02714D, PaperWei Cao, Francesc Viñes, Francesc IllasDensity functional theory (DFT) is employed here to investigate the CO2 adsorption and activation on the representative Mo6C5 nanoparticle supported on both flat and curved graphene, with particular focus on...The content of this RSS Feed (c) The Royal Society of ChemistryWei Cao
- Effect of non-metal atom adsorption on the electronic, magnetic, optical and HER properties of Ga2O3 monolayer: A first-principles study Tháng 9 14, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01906K, PaperRongzhi Wang, Jin-Cheng ZhengFirst-principles calculations have been carried out to explore the structural, magnetic, electronic, optical and HER properties of non-metal adatom functionalized Ga2O3 monolayer. All adatoms could induce Ga2O3 monolayer possess much...The content of this RSS Feed (c) The Royal Society of ChemistryRongzhi Wang
- Spectroscopy of C120− and larger fulleride cluster monoanions in the mid-infrared Tháng 9 16, 2025
