RSC – Phys. Chem. Chem. Phys. latest articles- Field-effect transistors based on In 2 Se 3 -graphene vdW ferroelectric heterojunction for high-performance and low-power logic applications Tháng 12 18, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03889H, PaperMiao-Wei Zhao, Jian-Qing Dai, Jin Yuan, Da-Wei Deng, Yun-Ya Zhong, Cai-Hong WenIn recent years, two-dimensional (2D) ferroelectric materials have garnered significant attention for their applications in non-volatile memory devices due to their ferroelectricity. However, systematic research on the transport mechanisms at...The content of this RSS Feed (c) […]Miao-Wei Zhao
- Intra-and Intermolecular H-Bonds and π-π Stacking Driven Organization of a Triazine-Based Room Temperature Phosphorescent Emitter † Tháng 12 18, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03691G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Daniele Malpicci, Elena Lucenti, Luca Zecchinello, Daniele Marinotto, Elena Cariati, Alessandra ForniExcitation dependent, multiemissive single component organic materials are receiving evergrowing attention for various applications. In this regard, intermolecular interactions have revealed […]Daniele Malpicci
- Comparative Structural Analysis of PtCo and PtNi Bimetallic Clusters: A Systematic Study Using MCDE Algorithm † Tháng 12 18, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03716F, PaperMiao He, Xiaomin Wu, Ruoyu Gan, Lin Tao, Yuheng ChenComparative structural optimization of PtCo and PtNi bimetallic clusters presents significant challenges due to complex potential energy landscapes and competing structural motifs. In this work, we develop a Multi-Cooperative Differential...The content of this RSS Feed (c) The Royal […]Miao He
- Prediction and Interpretability Analysis for Properties of Energetic Ionic Salts Based on Machine Learning Tháng 12 18, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04092B, PaperXiaoyu Feng, Linhu Pan, Zikang Chen, Ruihui Wang, Xiurong Yang, Siwei Song, Yi Wang, Qinghua ZhangAs a significant subset of energetic materials, energetic ionic salts (EISs) have garnered considerable attention due to their potential application in the fields of explosives and propellants. To accelerate their...The content of […]Xiaoyu Feng
- Catalyst-free efficient stoichiometric synthesis of ammonia and oxygen from nitrogen and water driven by γ-ray Tháng 12 18, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04807A, CommunicationJian Liu, Xiao Sun, Yang Yang Zhang, Jun Li, Weixin HuangSustainable energy driven ammonia synthesis from N2 and H2O at mild conditions is desirable yet challenging. Herein, we report an efficient γ-ray radiation driven stoichiometric N2+H2O reaction to produce NH3...The content of this RSS Feed (c) The […]Jian Liu
- Completing the hierarchy of rotational defects in monolayer MoS2 through symmetry-aware evolutionary search Tháng 12 18, 2025Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03121D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Alexander Adel, Ralf Wanzenböck, Georg K. H. MadsenThis work combines a symmetry-constrained evolutionary algorithm with a machine-learning force field backend to discover new three-fold rotational defects in monolayer molybdenum disulfide (MoS2).To cite […]Alexander Adel
- Impacts of vacancy defects and element substitution on the electrical transport properties of θ-Al2Cu and : A NEGF-DFT study Tháng 12 17, 2025Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03665H, PaperShumin Yan, Mingyan Chen, Yibin Hu, Yin Wangθ-Al2Cu exhibits superior conductivity for interconnects but suffers from Al vacancy degradation, and dopant effectiveness depends on atomic size and bonding match, making low-mismatch selection crucial for performance.To cite this article before page numbers are assigned, use the DOI form […]Shumin Yan
- Ion transport across bilayer lipid membranes between two aqueous phases in the presence of iodide and triiodide ions Tháng 12 17, 2025Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP02791H, PaperWeipai Chuang, Keisei Sowa, Yuki Kitazumi, Osamu ShiraiI− and I3− usually coexist in nature, and it is well-known that I3− is much more hydrophobic than I−.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) […]Weipai Chuang
- Capric acid-driven three-phase antisolvent precipitation strategy for recycling metal and lixiviant from the leachate of spent sodium-ion batteries cathode Tháng 12 17, 2025Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP01667C, Review ArticleYu Chen, Yaxue Shen, Zhuojia Shi, Zhenghui Liu, Yanlong Wang, Qi Liu, Zheng LiA capric acid-driven three-phase antisolvent precipitation strategy is proposed for recycling metal and lixiviant from leachate of spent sodium-ion batteries (SIBs).To cite this article before page numbers are assigned, use the DOI form of […]Yu Chen
- Unveiling the HER potential of TM-substituted PdTe2 monolayers: a first-principles study Tháng 12 17, 2025Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03544A, PaperPoonam Parkar, Ajay Chaudhari, Brahmananda ChakrabortyMo and Ti substituted PdTe2 improves HER performance, with overpotential of 50 and 90 mV, attributed due to band gap narrowing, emergence of spin polarization and increased carrier density. Mo-substituted exhibits barrier of 0.93 and 0.65 eV for Volmer and Tafel step.To […]Poonam Parkar
- Rotational excitation of molecules in the regime of strong ro-vibrational coupling: Comparison between an optical centrifuge and a transform-limited pulse Tháng 12 17, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP02931G, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Juan M. García-Garrido, Valery Milner, Christiane P. Koch, Rosario Gonzalez-FerezWe investigate theoretically the ability of an optical centrifuge -a laser pulse whose linear polarization is rotating at an accelerated rate, to control […]Juan M. García-Garrido
- Concerted proton transfer in homogeneous and heterogeneous cyclic hydrogen-bonded clusters of H2O, HF, and HCl Tháng 12 17, 2025Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03769G, PaperMax R. Tucker, Yuan Xue, Nathan R. Speake, Eden Nickolson, Jeremy M. Carr, Gregory S. TschumperReactants, transition states, and products of clusters of homogeneous and heterogeneous clusters of HF, H2O, and HCl have been investigated.To cite this article before page numbers are assigned, use the DOI form […]Max R. Tucker
- Enhancing energy transport utilising permanent molecular dipoles Tháng 12 17, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04076K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Adam Burgess, Erik Manuel M GaugerWe study exciton energy transfer along a molecular chain while accounting for the effects of permanent dipoles induced by charge displacements in the molecular orbitals. These effects […]Adam Burgess
- A STUDY OF FRENKEL FREQUENCY AND HEAT CAPACITY AS A FUNCTION OF PRESSURE AND TEMPERATURE USING A NEW APPROACH TO THE PHONON THEORY OF LIQUIDS Tháng 12 17, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04026D, PaperMesut Yılmaz Esmer, Bahtiyar MamedovBased on the Maxwell relationship and experimental viscosity data, the phonon theory of liquids can provide a temperature-dependent description of liquid heat capacity that is consistent with experimental data. However,...The content of this RSS Feed (c) The Royal Society of ChemistryMesut Yılmaz Esmer
- Mechanism, selectivity, and what prevents closure of the catalytic cycle for H2 reduction of CO2 promoted by a heterodinuclear zirconium–iridium complex Tháng 12 17, 2025Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03791C, PaperKevin P. Quirion, Daniel H. EssComputational evaluation of dinuclear metal–metal cooperative effects for activation of dihydrogen and carbon dioxide.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of ChemistryKevin P. Quirion
- Effects of the fluorination degree in alcohols on the interaction with fluoride ions Tháng 12 17, 2025Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03831F, PaperNozomi Yoneda, Kohei Tada, Seiji Tsuzuki, Kazuhiko MatsumotoNon-fluorinated and fluorinated alcohols are systematically investigated to elucidate the effects of the fluorination degree in alcohols on the interaction with F−. The electrostatic term plays the most significant role among the attractive terms.To cite this article before page numbers […]Nozomi Yoneda
- Mechanistic insights into rubidium ion adsorption at the quartz (101) surface from quantum chemical metadynamics Tháng 12 17, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03611A, PaperTyler Walker, Ke Yuan, Sai Adapa, Andrew G Stack, Stephan IrleIon sorption extent and mechanism depend in part on the mineral surface termination, which can be highly complex. Variations in surface functional groups, particularly with defect density and surface roughness,...The content of this RSS Feed (c) The […]Tyler Walker
- Polarons and Pauli-blocking enhanced saturable absorption in MoS2 nanorod/PANI nanocomposite films Tháng 12 17, 2025Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03242C, PaperAnjali Sharma, B. KarthikeyanMoS2/PANI nanocomposites exhibit strong NLO response and saturable absorption behaviour due to charge transfer from polaron bands of PANI to conduction band of MoS2, making them promising for ultrafast photonic and laser protection devices.To cite this article before page numbers are assigned, use the […]Anjali Sharma
- High-Selectivity Electrocatalytic Ammonia Oxidation on Mo Single-Atom Catalysts Supported on BP@ZrC Tháng 12 17, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04441C, PaperAnqi Dong, Yitong ZhouThe efficiency of electrochemical ammonia oxidation is severely limited by its selectivity, and current designs of electrochemical ammonia oxidation reaction catalysts lack targeted research on the structure-activity relationship. In this...The content of this RSS Feed (c) The Royal Society of ChemistryAnqi Dong
- Optimizing Nitrogen Dopants in Carbon for Effective and Selective Two-Electron Water Oxidation to H2O2 Tháng 12 16, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03835A, PaperJiaxiang Qiu, Jinlong Wu, Zhongti Sun, Ying Wang, Yangyang WanHydrogen peroxide (H2O2) is a sustainable oxidant with wide applications in energy and environmental technologies, yet its current anthraquinone-based synthesis is energy-intensive and environmentally hazardous. Electrochemical two-electron water oxidation (2e-...The content of this RSS Feed (c) The Royal […]Jiaxiang Qiu
- Field-effect transistors based on In 2 Se 3 -graphene vdW ferroelectric heterojunction for high-performance and low-power logic applications Tháng 12 18, 2025
