RSC – Phys. Chem. Chem. Phys. latest articles- Enhanced Charge Carrier Separation and Transfer in g-C3N4 and Tungsten Oxide/Sulfide Composite Photocatalysts November 13, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03846D, Tutorial ReviewXiao Zhang, Ping YangThe performance of photocatalysts is strongly governed by their solar energy harvesting capability and the efficiency of charge carrier separation and transfer. To mitigate the rapid recombination of photogenerated charge...The content of this RSS Feed (c) The Royal Society of ChemistryXiao Zhang
- Review on an atomistic modelling of the properties of moiré superlattices: the tight-binding method November 12, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03472H, Review ArticleXueheng Kuang, Federico Escudero, Pierre A. Pantaleon, Francisco Guinea, Zhen ZhanMoiré superlattices have emerged as a versatile platform for exploring a wide range of exotic quantum phenomena. Unlike angstrom-scale materials, the moiré length-scale system contains a large number of atoms,...The content of this RSS Feed (c) […]Xueheng Kuang
- Size-dependent shock response mechanisms in stacked nanoparticles of 1,3,5-triamino-2,4,6-trinitrobenzene November 12, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP02356D, PaperGuanchen Dong, Jialu Guan, Jing Lv, Linghua Tan, Xiaona Huang, Guangcheng YangSmaller TATB nanoparticles show ordered layers and minute voids that weaken the shock response, whereas higher initial temperatures disrupt order and diminish size-dependent effects.To cite this article before page numbers are assigned, use the DOI form […]Guanchen Dong
- Tunable hydrogen production of transition metal anchored CuInP2S6 monolayer with ferroelectric switch November 12, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03557K, PaperShiqi Huang, Tingting Bo, Nan Mu, Shiyu Liu, Wei Zhou, DeJun Li, Yanyu LiuThe HER activity of ferroelectric CuInP2S6 monolayer anchored by 3d transition metals was systematically investigated with first principles calculations. The results indicate that the anchored 3d transition metals and ferroelectric...The content of this RSS […]Shiqi Huang
- Layer-Dependent Friction on the Surface of Alternately Stacked Graphene and h-BN November 12, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03937A, PaperHao Wang, Lu Chen, Yunxiao Wang, Yongteng Wei, Junqin Shi, Tengfei Cao, Xiaoli FanTwo-dimensional materials have great potential as lubricating coatings on metal surfaces. This work investigates the performance of alternately stacked graphene and h-BN as lubricating coating via molecular dynamics (MD) simulations....The content of this RSS […]Hao Wang
- Dynamical changes of phospholipid membranes caused by polymorphic amyloid fibrils studied by quasi-elastic neutron scattering November 12, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02985F, PaperTatsuhito Matsuo, Seigi Yamamoto, Taiki Tominaga, Judith PetersDeposition of protein aggregates called amyloid fibrils in various organs is the hallmark of amyloidosis such as Alzheimer's disease. Due to the polymorphism of amyloid fibrils, some types of fibrils...The content of this RSS Feed (c) The Royal Society of […]Tatsuhito Matsuo
- Pressure-induced superconductivity in alkaline earth metal halides MgaXb (X = Br, I) from first principles calculations November 12, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP03055B, PaperShuang Zhao, Juan Gao, Zhen Jiao, Dai-He Fan, Miao Zhang, Zheng-Tang Liu, Qi-Jun LiuThis work investigates the high-pressure interaction of the MgaXb (X = Br, I) system using density functional theory (DFT). The causes of superconductivity are discussed in depth.To cite this article before page numbers are […]Shuang Zhao
- Enhancing Hydrogen Adsorption on SnS2 and SnSe2 Monolayers: Alkali and Alkaline Earth Metal Decoration Under External Electric Fields November 12, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03873A, PaperAudomsak Sripothongnack, Watcharin Teeranattapong, Supparat Charoenphon, Adisak Boonchun, Thanayut Kaewmaraya, Pakpoom ReunchanEfficient hydrogen storage is essential for advancing clean energy technologies. In this study, based on density functional theory (DFT), we report the hydrogen storage functionality of the post-transition metal dichalcogenides...The content of this RSS Feed (c) […]Audomsak Sripothongnack
- Energetic and Structural Dynamic Drivers of Transcription Factors MycMax, Omomyc homodimer, and MaxMax Recognition on DNA November 12, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03629A, PaperCarmen Al Masri, Jin YuBasic helix–loop–helix leucine zipper (bHLHLZ) transcription factors (TFs), such as MycMax, MaxMax, and the engineered mutant Omomyc dimers, regulate gene expression by binding the E-box (5′-CACGTG-3′) motif in DNA. Here,...The content of this RSS Feed (c) The Royal Society of ChemistryCarmen Al Masri
- W-incorporated high-performance layered cathode materials for advanced lithium-ion batteries November 12, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03428K, PaperXiaoyi Hou, Haozhe Wu, Qirongxin Shen, Dengdeng Ai, Xi WuHigh-nickel cobalt-free cathode materials are regarded as one of promising candidates for high-energy-density lithium-ion batteries due to their excellent attributes of high capacity and cost-effectiveness. However, increasing the nickel content...The content of this RSS Feed (c) The Royal […]Xiaoyi Hou
- Sigma hole Supported Interactions in Complexes of Group 5 Oxyhalides (MOX3) with Insights for their Extended Solids November 12, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03656A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Donovan Jr Hoilette, Gabriel F. Stewart, Kelling J. DonaldThe existence and nature of sigma hole type interactions in inorganic extended solids remain largely unexamined, even though the influence of such interactions for […]Donovan Jr Hoilette
- Production of ultracold asymmetric tops from Sr atoms and SrOH molecules November 11, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03185K, PaperMaciej Bartosz Bartosz Kosicki, Mateusz Borkowski, Marcin Umiński, Piotr Szymon ŻuchowskiWe report the comprehensive theoretical investigation of the Sr–SrOH system identifying it as a promising route to production of ultracold asymmetric top molecules. Combining high-level ab initio electronic structure calculations...The content of this RSS Feed (c) The […]Maciej Bartosz Bartosz Kosicki
- Impact of cyclacene size on their electronically excited singlet states November 11, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP02050F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Abdollah Omran, Divanshu Gupta, Holger F. BettingerStructure of [n]-cyclacenes, n = 9 and 10 and their absorption spectra computed at NEVPT2/def2-TZVP.To cite this article before page numbers are assigned, use the DOI […]Abdollah Omran
- A Gas-Phase Kinetic Study of the N(2D) + CH3CCH and N(2D) + CH3CN Reactions November 11, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP04056F, PaperKevin M. Hickson, Jean-Christophe Loison, Benjamin Benne, Michel DobrijevicThe chemistry of planetary atmospheres containing molecular nitrogen as a major atmospheric component is strongly influenced by the reactions of atomic nitrogen. Although nitrogen atoms in their ground electronic state...The content of this RSS Feed (c) The Royal Society […]Kevin M. Hickson
- Unveiling the impact of intrinsic defects on thermal conductivity in CuInTe2 using neural network potential November 11, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03045E, PaperWenjin Li, Yongwei Tang, Qingbo Liu, Ziyang Yu, Shiheng Liang, Zhihong Lu, Rui Xiong, Pan ZhangDefect engineering is a powerful strategy for tailoring the thermoelectric performance of materials. While experiments indicate that intrinsic point defects influence the thermal properties of CuInTe2, the underlying physical mechanisms...The content of […]Wenjin Li
- Side chain engineering of mono-fluorinated acceptors for efficient non-halogenated solvent-processed organic solar cells November 11, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP03747F, PaperMei Luo, Siyu Zhao, Lingchen Kong, Zesheng Zhang, Jialong Xie, Xuanchen Liu, Junwu ChenA new NFA, BTz-δ-C4C12, was synthesized. The introduction of longer alkyl chains into the pyrrole unit suppresses excessive aggregation while maintaining sufficient π–π stacking. Therefore, the BTz-δ-C4C12-based device achieve an PCE of 16.6%.To cite […]Mei Luo
- An icosahedral Au13 nanocluster with three adjacent chlorides on opposite poles catalyses hydroamination of phenylacetylene November 11, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03444B, PaperShen Wu, Tatsuya Tsukuda, Shinjiro TakanoA novel anionic gold nanocluster [Au13(dppeF)3Cl6]– bearing six chlorides has been synthesized by using a bulky diphosphine, dppeF (1,2-bis[bis(3,5-ditrifluoromethylphenyl)phosphino]ethane), as protecting ligands. Single-crystal X-ray diffraction analysis of this nanocluster revealed...The content of this RSS Feed (c) The Royal Society of ChemistryShen Wu
- An ab Initio Study of High-Voltage Fluorine-Rich Cathodes for Potassium Ion Batteries November 11, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03681J, PaperWenzhuo Deng, Chuan-Fu SunHigh-potential cathode materials are desirable for alkali metal ion batteries. Four fluorine-rich phosphate-based hosts including two monoclinic and two orthorhombic phases were explored through ion substitutions based on experimentally synthesized...The content of this RSS Feed (c) The Royal Society of ChemistryWenzhuo Deng
- Free energy barrier and thermal-quantum behavior of sliding bilayer graphene November 10, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02188J, PaperJean Paul Nery, Lorenzo Monacelli, Francesco MauriIn multilayer graphene, the stacking order of the layers plays a crucial role in the electronic properties and the manifestation of superconductivity. By applying shear stress, it is possible to...The content of this RSS Feed (c) The Royal Society of ChemistryJean Paul Nery
- Absorption and Polarization Based on the Metastructures: A Review November 10, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03307A, Review ArticleXue-Fang He, Haifeng ZhangMetastructure (MS) are artificial electromagnetic materials with specific design sizes, and their structure is composed of periodic or aperiodic arrangements of basic elements. This specific new electromagnetic material has some...The content of this RSS Feed (c) The Royal Society of ChemistryXue-Fang He
- Enhanced Charge Carrier Separation and Transfer in g-C3N4 and Tungsten Oxide/Sulfide Composite Photocatalysts November 13, 2025
