RSC – Phys. Chem. Chem. Phys. latest articles- Novel core-shell structured Fe@Al₂O₃ nanofibers by atomic layer deposition as a high-performance microwave absorbent Tháng 6 5, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01723A, CommunicationXiaoqiang Li, Jun Xiang, Jingnan Yang, Kaiyin ZhangNovel 3D Fe-NFs@Al2O3 composite nanofibers are developed as an advanced microwave absorption material. The minimum reflection loss can achieve -57.9 dB at 13.6 GHz at 1.65 mm with 30 wt%...The content of this RSS Feed (c) The Royal Society of […]Xiaoqiang Li
- Unveiling the Effects of Nitrogen Doping and Stacking Sequences on the Electronic Structure of Imine-Based 2D Covalent Organic Frameworks † Tháng 6 4, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04370K, PaperDiksha Srivastava, Showkat Mir, Deepti Rajpoot, Jayant K Singh, Thiruvancheril G GopakumarTwo-dimensional (2D) covalent organic frameworks (COFs) are emerging as an innovative class of 2D molecular materials with tunable electronic and optical properties, which opens up potential for diverse applications in...The content of this RSS Feed (c) […]Diksha Srivastava
- Optimizing triazine-based thermally activated delayed fluorescence molecules for enhanced organic light-emitting diode applications Tháng 6 3, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00515B, PaperMasiyappan Karuppusamy, Pandiyan Sivasakthi, Pralok Kumar Samanta, Natarajan Arul Murugan, Shanmugam Easwaramoorthi, Venkatesan SubramanianRational design of cyanotriazine-based donor–π–acceptor emitters reveals the optimal role of the dihedral angle in balancing ΔEST and spin–orbit coupling for efficient TADF.To cite this article before page numbers are assigned, use the DOI […]Masiyappan Karuppusamy
- Correction: An atomic layer deposition diffusion–reaction model for porous media with different particle geometries Tháng 6 3, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP90052F, Correction Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Niko Heikkinen, Juha Lehtonen, Riikka L. PuurunenTo 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 […]Niko Heikkinen
- Molecular insights into the effect of small molecule impurities in the ring-opening polymerization of [PCl2N]3 using quantum mechanical analysis Tháng 6 3, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP05068E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Yuan Xue, Carrie R. Salmon, Valentin GogoneaThis is the first theoretical investigation that systematically analyzes the interactions between the hexachlorophosphazene, [PCl2N]3, and small molecule impurities H2O and HCl in a 1 : 1 stoichiometric […]Yuan Xue
- Fluorination switches CO–arene binding to a π-hole regime, enabling nonclassical carbonyl behaviour Tháng 6 3, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP01323F, Communication Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Imanol Usabiaga, Weixing Li, Camilla Calabrese, Ahmet Altun, Assimo Maris, Sonia Melandri, Giovanni Bistoni, Luca EvangelistiRotational spectroscopy reveals that fluorination switches CO–arene interactions to a nonclassical lp⋯π-hole binding motif.To cite this article […]Imanol Usabiaga
- Theoretical Design of Self-Assembled Hole Transport Materials Based on π-Conjugation Engineering for Inverted Perovskite Solar Cells Tháng 6 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01305H, PaperXiaorui Liu, Hang Deng, Xing LiuTailored self-assembled hole-transporting materials (SA-HTMs) have been shown to be an effective approach to enhance the performance of inverted perovskite solar cells (PSCs). Based on a π-conjugation engineering strategy, we...The content of this RSS Feed (c) The Royal Society of ChemistryXiaorui Liu
- Role of unsaturation in governing synergistic micellization and interaction energetics in ionic liquid–fatty acid systems Tháng 6 3, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP01484D, PaperP. Rajput, J. Kashiyani, V. Prajapati, U. Dani, J. K. Barot, V. Patel, M. Khimani, J. K. Parikh, K. Kuperkar, P. ParekhSelf-assembly of C10C10mim Cl with sodium oleate and sodium linoleate forms stable mixed micelles with enhanced hydrophobic domains, leading to improved micellization behavior and efficient ibuprofen […]P. Rajput
- First-Principles Study on the Stabilization of P2-Na2/3Ni1/3Mn2/3O2 by Lithium Doping Tháng 6 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01479H, PaperYao Jiang, Yipu Zhang, Zishen Wang, Andrew Hong, Xiaohe Song, Jia-Xin Zheng, Xinlu Li, Chuying OuyangLithium doping can effectively mitigate the rapid capacity fade of layered oxide cathode materials for sodium-ion batteries, but the underlying mechanism remains unclear. In this study, by using first-principles calculations,...The content of […]Yao Jiang
- Computational modelling workflows for metal–organic polyhedra in The World Avatar Tháng 6 3, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04871K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Patrick W. V. Butler, Arravind Subramanian, Simon D. Rihm, Ari F. Fischer, Tej S. Choksi, Aleksandar Kondinski, Sebastian Mosbach, Jethro Akroyd, Markus KraftMethods are benchmarked for refining in silico assembled metal–organic polyhedra […]Patrick W. V. Butler
- Purple-to-Green Emission: Excited-State Intramolecular Proton Transfer in an Aromatic D-π-A System Tháng 6 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01430E, PaperMingxia Hu, junxian guo, Jiaye Jin, yanrong jia, Guanjun Wang, Tengteng Chen, Yanying ZhaoExcited-state intramolecular proton transfer (ESIPT) has been proven as a powerful mechanism for molecular photoswitches, and in the design of novel photoelectronic materials . In proton-donor-π-acceptor (D-π-A) aromatic ESIPT systems,...The content of this RSS […]Mingxia Hu
- Photophysical and thermodynamic delineation of binding interactions of anticancer alkaloid chelerythrine towards triplex and duplex DNA structures: a comparative approach Tháng 6 3, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00161K, PaperRapti Goswami, Himal Das, Lopa Paul, Amar Ghosh, Susmita Chowdhury, Ribhu Banerjee, Suman DasHigher-order nucleic acid structures have garnered attention nowadays in the field of active cancer research owing to their wide range of applications in gene regulation and targeted gene therapy.To cite this article before page […]Rapti Goswami
- Monte Carlo simulations of ion correlations and transport in highly concentrated liquid electrolytes Tháng 6 3, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00330C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Tabita Pothmann, Bernhard RolingWe used dynamic Monte Carlo simulations to study the influence of volume conservation, Coulomb interactions and attractive cation–solvent interactions on the transport properties of highly concentrated electrolytes.To cite this […]Tabita Pothmann
- Bending-induced modulation doping: a promising tendency in silicon nanowires Tháng 6 3, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00722H, PaperYue-han Li, Yue Zhang, Su-yang Zhang, Zun Xie, Zhao LiuBending silicon nanowires drives smaller dopants to the compressive side and carriers to the tensile side, enabling spatial separation—a promising concept for modulation doping without heterostructures.To cite this article before page numbers are assigned, use the DOI form […]Yue-han Li
- Uptake of ammonia by mixed sulfate-bisulfate cluster cations under multicollisional conditions: Approaching equilibrium particle formation in ion traps Tháng 6 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01436D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Kevin Li, Gabriel Schöpfer, Milan Ončák, Jozef LengyelAmmonia is a key base driving atmospheric new particle formation by stabilizing sulfur-containing clusters through acid-base interactions. Here we investigate ammonia uptake by mass-selected sodium […]Kevin Li
- Neural-network Deep Potential models for lithium adsorption on C-N-O-modified carbon materials Tháng 6 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00570E, PaperSergey Sozykin, Valery BeskachkoMachine-learned interatomic potentials are developed for C-N-O-Li systems that are relevant to lithium-ion battery anode materials. The training database has been constructed from calculations derived from spin-polarized density functional theory,...The content of this RSS Feed (c) The Royal Society of ChemistrySergey Sozykin
- The Newton-X Platform for Mixed Quantum-Classical Dynamics Tháng 6 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01391K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Mario Barbatti, Rafael Souza Mattos, Baptiste Demoulin, Matheus de Oliveira Bispo, Mattia Bondanza, Marcus Brady, Rachel Crespo-Otero, Ely G de Miranda, Pavlo O. Dral, Giovanni Granucci, Anna Hehn, Federico J Hernández, Gabriele […]Mario Barbatti
- Intersystem crossing in 5-azacytosine: time-resolved photoelectron and quantum-chemical insights into the effect of aza substitution on cytosine Tháng 6 3, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00605A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Bijay Duwal, Antonio Carlos Borin, Susanne UllrichTautomerism influences the photophysics of aza-substituted cytosine. Internal conversion to the ground state dominates in both tautomers of 5-azacytosine. Measurable intersystem crossing to the triplet manifold […]Bijay Duwal
- Temperature-dependent dielectric function in plasmonic nanobubble formation Tháng 6 3, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00200E, PaperYukun Ji, Huaxin Li, Jiaqi Sun, Yatao Ren, Hong QiA coupled model that incorporates the temperature dependence of the dielectric constants of gold and water is established. The gradual decrease in the absorption cross-section of the gold nanoparticle prolongs the nanobubble nucleation time.To cite this article before […]Yukun Ji
- Correlating NMR H/D Exchange Kinetics with IR Red Shifts: Towards a Comprehensive Scale for Intermolecular Hydrogen Bond Strength Tháng 6 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00710D, PaperSupravat Roy, Sourav Mandal, Aloke DasIn Infrared (IR) spectroscopy, the red shift in the stretching frequencies of hydrogen bond donors serves as a reliable marker for hydrogen bond strength. However, a similar yardstick based on...The content of this RSS Feed (c) The Royal Society of ChemistrySupravat Roy
- Novel core-shell structured Fe@Al₂O₃ nanofibers by atomic layer deposition as a high-performance microwave absorbent Tháng 6 5, 2026
