RSC – Phys. Chem. Chem. Phys. latest articles- A charge-redistribution threshold governing methane dehydrogenation revealed by cerium oxide and nitride clusters June 29, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01581F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Masashi Arakawa, Shuhei Fujimoto, Daichi Okada, Satoshi Kono, Akira TerasakiThe extent of methane dehydrogenation is ultimately governed by how a catalyst accommodates the charge redistribution accompanying successive C-H bond cleavage.While thermodynamic and […]Masashi Arakawa
- Photodissociation of state-selected hydrogen iodide molecules following excitation at vacuum ultraviolet wavelengths: A tuneable source of high velocity H atoms June 29, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01958G, PaperYucheng Wu, Zijie Luo, Shunyang Zhou, Shengrui Yu, Zhichao Chen, Quan Shuai, Dongxu Dai, Michael N R Ashfold, Kaijun Yuan, Xueming YangThe vacuum ultraviolet absorption spectrum of gas phase hydrogen iodide molecules displays numerous sharp features attributable to excitations to (often perturbed) predissociating levels of Rydberg states […]Yucheng Wu
- Tuning the Transport Properties of Penta-graphene Nanoribbons June 29, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00921B, PaperLei Wang, Rongxin Bao, Zihao Wang, Zhihao Yao, Ying ChenPenta-graphene nanoribbons (PGNRs) exhibit unique semiconducting behavior in sawtooth edge configurations (SS-PGNRs). Doping is one of the most effective methods for tuning the transport properties of SS-PGNRs. However, the effects...The content of this RSS Feed (c) The Royal […]Lei Wang
- Stability Constants of Lanthanide-nitrate Complexes in Aqueous Solutions: A Theoretical Study June 29, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00838K, PaperMohammadhasan Hadi Dinpajooh, Niranjan Govind, Andrew Ritzmann, Nicolas E UhnakCalculating stability constants for lanthanide--nitrate complexes in aqueous solution is challenging due to the complex free-energy landscapes of the participating species. In this work, we compare cluster-continuum solvation and condensed-phase...The content of this RSS Feed (c) The Royal […]Mohammadhasan Hadi Dinpajooh
- Ionic-Liquid-Assisted Aggregation Modulation of BODIPY Nanoparticles for Tunable Photodynamic Therapy Performance June 29, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01394E, PaperNayana Nupur Das, Dhanya Rajendrababu, Sudip Gorai, Soumyaditya Mula, Sivan Velmathi, Debashis MajhiDevelopment of heavy atom free triplet photosensitizers is essential for effective photodynamic therapy of cancer with low dark toxicity. Several design strategies are available based on the structural modifications which...The content of this RSS Feed […]Nayana Nupur Das
- Synergistic effects of porosity and sulfur doping on hard carbon for superior sodium-ion storage June 29, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00382F, PaperZhaowei Hu, Jinning Huang, Benyan Wang, Qixun Shi, Jiabiao Lian, Chuan WangHard carbon is a promising commercial anode for sodium-ion batteries, however, achieving high capacity, fast Na⁺ kinetics, and long-term stability remains a critical challenge. To tackle this, we develop a...The content of this RSS Feed (c) […]Zhaowei Hu
- A simplified theoretical model to describe the melting of metal nanocrystals June 28, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01786J, PaperXiaobao Jiang, Rui GaoAccurate prediction of the thermal stability of nanocrystals is of great significance for their synthesis, the design of multifunctional quantum devices, and the assessment of device service life. In this...The content of this RSS Feed (c) The Royal Society of ChemistryXiaobao Jiang
- Adsorption and gas-sensing performance of a ZnO-decorated WSe2 monolayer for toxic gas detection: a first-principles study June 28, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP01251E, PaperMohammed Benali Kanoun, Adil Alshoaibi, Shumaila Islam, Souraya Goumri-SaidThe reliable detection of toxic and greenhouse gases is essential for environmental monitoring, industrial safety, and public health protection.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed […]Mohammed Benali Kanoun
- UV Photochemistry of the Energy-Storing Isomer of a Norbornadiene-Based Molecular Switch: Ring Opening, Rehybridised Intramolecular Charge Transfer, and Isomerisation into a Carbene Photoproduct June 28, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01643J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Bo Durbeej, Simone Pinter, Andreas Hirsch, Michał Andrzej KochmanPhotoswitches based on the norbornadiene-quadricyclane (NBD-QC) isomer pair capture solar energy by undergoing the NBD → QC photoisomerisation reaction. The energy-storing QC isomer contains […]Bo Durbeej
- Functional Clustering as a Correction Framework for Regression Models Under Small-Data Constraints: Predicting Optical Limiting in Phthalocyanines June 28, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01866A, PaperAlexander TolbinFunctional clustering corrects poorly performing regression models under small-data constraints, transforming raw predictions with 32–140% error into accurate estimates of 10–25% mean absolute percentage error. The method jointly optimizes cluster...The content of this RSS Feed (c) The Royal Society of ChemistryAlexander Tolbin
- Active learning-driven global search for neutral gold clusters via neural network potential June 28, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP01444E, PaperZhengyu Tu, Guanchen Dong, Yuxuan Chen, Qing-an Li, Xiaotong Li, Shan Zhang, Jian Li, Yuanhao Li, Pengfei GuanAn active-learning neural network atomic potential combined with genetic algorithms enables efficient exploration of the complex potential energy surface and accurate prediction of Au nanocluster structures and formation energies.To cite […]Zhengyu Tu
- Localization and Delocalization of Defect States in 2D Polyaramid with Carbon and Nitrogen Vacancies June 28, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01825D, PaperRavi Kumar Trivedi, Pritam Bhattacharyya, Chetan V Gurada, Balasaheb J NagareA systematic first-principles investigation of pristine and vacancy-induced 2DPA monolayers is presented to examine how carbon (C) and nitrogen (N) vacancies influence their structural, electronic, and magnetic behavior. The pristine...The content of this RSS Feed (c) The […]Ravi Kumar Trivedi
- F-Interstitial Passivation Preserves Host-Like Optoelectronic Properties in ²²⁹Th:YLF Nuclear-Clock Platforms June 28, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01030J, PaperSeyed Amin ShobeiriIn this work, we use density-functional theory to study charge compensation in ²²⁹Th:LiYF₄ and its impact on the optoelectronic response. We compare three Li-vacancy configurations (near, mid, and far from...The content of this RSS Feed (c) The Royal Society of ChemistrySeyed Amin Shobeiri
- Quantum Simulations of the Ballistic Motion of a Surface Adsorbate June 28, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00967K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Matthew Ord, Ziyou Lu, Bill Allison, Boyao LiuIn thermal equilibrium, a surface adsorbate moves ballistically for short timescales and diffusively over longer timescales. The distinction between these regimes depends on the rate […]Matthew Ord
- Enhancement of Triplet-Triplet Annihilation Upconversion in Organically Modified Clay Colloids June 28, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01810F, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Risa Ito, Nobuyuki Hara, Kazuyoshi Takimoto, Hisako Sato, Jun Yoshida, Akihiko YamagishiControlling the spatial distribution of energy donors and acceptors within constrained microenvironments remains a fundamental challenge in the development of efficient […]Risa Ito
- Weakly protonated polyethylenimine induces SiC flocculation in alkaline suspensions June 25, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP01571A, PaperYu Wang, Kaihang Yue, Qingyuan Bi, Jian ZhiWe propose weakly protonated polyethylenimine as a green and efficient flocculant for rapid sedimentation of alkaline SiC suspensions.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The […]Yu Wang
- Thermally activated defect tolerance of the oxygen vacancies in CeO2 revealed by machine-learning molecular dynamics June 25, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00774K, PaperZohaib Ali, Khuram Ali, Hafeez Anwar, Muhammad ZahidThermal instability and uncontrolled defect dynamics continue to be major obstacles to the reliable functioning of oxide-based energy materials under practical operating conditions.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of […]Zohaib Ali
- Structural hysteresis in dilute aqueous electrolytes from path-dependent ion pairing June 25, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01625A, PaperNing Zhang, Shaoheng Wang, Qiongqiong Luo, Jianfeng Tang, Dewen Zeng, Yahui Yang, Quanbao ZhouDilute aqueous electrolyte solutions are typically regarded as rapidly equilibrating systems in which ion-pair structures are uniquely determined by thermodynamic conditions. Here, we show that this assumption does not fully...The content of this RSS […]Ning Zhang
- Prediction of diffusion coefficients in mixtures with tensor completion June 25, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00732E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Zeno Romero, Kerstin Münnemann, Hans Hasse, Fabian JirasekA hybrid tensor completion method for predicting temperature-dependent diffusion coefficients at infinite dilution in binary mixtures achieves markedly improved accuracy compared to established models across […]Zeno Romero
- Correction: Evolutionary aspect of spike glycoprotein’s conformational dynamics June 25, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP90120D, Correction Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Wentao Xu, Tianyu Guo, Haibin SuTo 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 ChemistryWentao Xu
- A charge-redistribution threshold governing methane dehydrogenation revealed by cerium oxide and nitride clusters June 29, 2026
