RSC – Phys. Chem. Chem. Phys. latest articles- Computational Efficiency Meets Spectroscopic Accuracy: An Unsupervised Workflow for Equilibrium Geometries and Vibrational Effects in Gas-Phase Prebiotic Molecules July 10, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01611H, PaperMarco Mendolicchio, Lina Uribe, Federico Lazzari, Luigi Crisci, Giovanni Scalmani, Michael Frisch, Vincenzo BaroneEquilibrium molecular geometries are essential for understanding molecular systems, particularly in the gas phase, where intrinsic stereoelectronic effects can be disentangled from environmental influences. High-resolution rotational spectroscopy offers direct structural...The content of this RSS […]Marco Mendolicchio
- Synthesis and characterization of lignin–copper nanohybrids for colorimetric acetaminophen detection: a combined physical chemistry and machine learning study July 10, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01039J, PaperFatemeh Parad, Soroush Mohaddes, Fahimeh Ghasemi, Mohammad Ali Faramarzi, Somayeh MojtabaviDeveloping eco-friendly lignin-copper nanohybrids for efficient and selective colorimetric acetaminophen sensing.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 ChemistryFatemeh Parad
- Computing L- and M-edge spectra using the DFT/CIS method with spin-orbit coupling July 10, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01656H, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Aniket Mandal, John M HerbertModeling L- and M-edge spectra at x-ray and extreme ultraviolet wavelengths requires consideration of spin-orbit splitting within the 2p and 3p orbital manifolds. We introduce a low-cost tool […]Aniket Mandal
- A new type of catalyst for enhancing water decomposition capacity: MOFs-derived materials doped with citric acid July 10, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02074C, PaperQiang Xiong, Mengqi Liao, Haohao Ling, Hanhui Yu, Yingting Luo, Zhen LiFull-scale water electrolysis for hydrogen production represents a critical component of clean energy systems. This study introduces a novel MOFs-derived catalyst that achieves full water electrolysis performance comparable to commercial...The content of this RSS Feed (c) […]Qiang Xiong
- Accelerated Carbon Dioxide Mineralization and Polymorphic Control Facilitated by Nonthermal Plasma Bubbles July 10, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01196E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.James Ho, Matthew Hershey, Dayne SwearerMineralization of carbon dioxide is of interest for developing net-negative carbon technologies that mimic natural carbon cycles by removing and sequestering atmospheric carbon dioxide (CO₂). This study […]James Ho
- The influence of strain on the properties of FAPbI3 photoactive phase July 10, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02025E, PaperJiaqi Dai, Tingfeng Li, Xiaolei Li, Cui ping Xu, Min Zhao, Hongling Cai, Xiaoshan WuHere the optoelectronic, defect, and mechanical properties for strain-induced α-FAPbI3 are indicated. Strain range among -5% to 5% induces the bandgap varying in 0.98 eV to 1.91 eV, and strain...The content of this […]Jiaqi Dai
- Regulation of Protein Disaggregation and its Cytotoxicity by the Hydrophobic Chain Length of Ammonium-Based Ionic Liquids July 10, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01280E, PaperDevi Prasanna Behera, Pratyush Ranjan Hota, Kalpanarani Dash, Monalisa Mishra, Harekrushna SahooAmyloid formation and protein aggregation are essential mechanisms in a number of physiologic and pathological circumstances. This study explores the influence of ammonium-based ionic liquids with varying hydrophobic alkyl chain...The content of this RSS Feed (c) […]Devi Prasanna Behera
- Enhancement of the anomalous Hall effect via interfacial scattering in thick Fe nanocluster-assembled thin films July 10, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01845E, PaperJunbao Wang, Lanju Liang, Ju Gao, Jianquan Li, Xiaozhong TianUniform nanoscale Fe cluster-assembled films were successfully fabricated, and compared with bulk Fe, the AHE is greatly improved. In double-logarithmic scales, ρAxy and ρxx follow a new scaling relation.To cite this article before page numbers are assigned, use […]Junbao Wang
- A study of the atmospherically relevant reaction DMS + Cl2 in the absence and presence of water using electronic structure methods July 10, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02065D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.John M DYKE, Lydia Rhyman, Edmond Pak Fai Lee, Ponnadurai RamasamiThe thermodynamics and mechanisms of the atmospherically relevant reaction between dimethyl sulphide (DMS) and molecular chlorine (Cl2) were investigated in the absence […]John M DYKE
- Metastable-Phase Crystallization of Potassium Acetate Triggered by Focused Irradiation with Ultrashort Laser Pulses July 9, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01478F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Hozumi Takahashi, Hiroshi Y YoshikawaThe preparation of desired crystal polymorphs has significant implications for designing materials with tailored properties; however, conventional methods often face limitations in terms of precision and reproduction. In […]Hozumi Takahashi
- A systematic study on carrier transport processes in charging olivine phosphates LiMPO4 (M = Fe and Mn) by hybrid DFT calculations July 9, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00122F, PaperHiroshi Nakano, Hisao NakamuraThe activation energies of transport processes in olivine phosphates significantly depend on the Hartree–Fock exchange fraction in hybrid DFT calculations. This can influence the interpretation of which transport process is dominant.To cite this article before page numbers are assigned, use the DOI form of […]Hiroshi Nakano
- Thermally Activated Delayed Fluorescence in Aminoacene-linked Phenanthroline July 9, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01709B, Communication Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.P. E. Swathi Krishna, Hanock Baiju, Mahesh HariharanTwisted aminoacene D-A-D systems connected at the 2,9-position of phenanthroline were synthesized, showing thermally activated delayed blue fluorescence. Comprehensive computational and spectroscopic studies revealed a […]P. E. Swathi Krishna
- Linking molecules to metal surfaces with covalent bonds July 9, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01977J, Review ArticleWeiyi Guo, Yihao Zhang, Haixing LiCovalent linkage between organic species and metal electrodes is appealing for constructing robust and highly-conducting molecular junctions. Strategies for creating covalent organic/metal contact often involve chemical reactions, which not only...The content of this RSS Feed (c) The Royal Society of ChemistryWeiyi Guo
- Periodic precipitation banding of metal hydroxides in agarose gels via cyclic-voltage-driven reaction–transport–reaction process July 9, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01515D, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Hisashi Hayashi, Rina Arifuku, Kaho Yamada, Misato Nampo, Kana Ogitani, Toyohiko AikiCyclic switching voltages generate Liesegang-band-like structures of metal hydroxide precipitates in gel columns. Simulations based on extended Nernst–Planck equations suggest important […]Hisashi Hayashi
- Effect of Magnesium (II) on the Glycation-Induced Oxidative Stress of Human Serum Albumin: A Spectroscopic Investigation July 9, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01244A, PaperDebdip Brahma, Utkarsh Sinha, Amar Nath GuptaAdvanced glycation end (AGE) products lead to the generation of oxidative stress, which further leads to the development and progression of diabetic complications. In this current in-vitro study, we focused...The content of this RSS Feed (c) The Royal Society of ChemistryDebdip Brahma
- Temperature-Guided Solidification of Copper Coordination Complexes as Hole Transport Materials July 9, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01292A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Timo Keller, Iacopo Benesperi, Jakob Thyr, Tomas Edvinsson, Elizabeth Gibson, Marina FreitagWe report a rapid and controllable solid-state formation process of copper coordination complex hole-transport materials (HTMs) in dye-sensitized solar cells (DSCs), […]Timo Keller
- Non-equilibrium magnetothermal effects in Ising dimers: Relevance to the problem of low-temperature magnetic refrigeration July 9, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01978H, PaperAndrei Palii, Valeria Belonovich, Sergey M. Aldoshin, Boris TsukerblatIn this article we analyze thermal processes in the Ising-type exchange-coupled binuclear clusters induced by sudden switching off an initially applied magnetic field. The main result is the established correlation...The content of this RSS Feed (c) The Royal Society […]Andrei Palii
- A Coarse-Grained Simulation Toolkit for Metal–Organic Framework Synthesis July 9, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02121A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Reum N. Scott, Phillip John Milner, Julia DshemuchadseTo gain a better understanding of the processes with which metal–organic frameworks (MOFs) self-assemble, we construct a coarse-grained simulation toolkit to model the growth of […]Reum N. Scott
- Energy Transfer from Dark States: A relativistic Approach July 9, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01449B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Lorenz S Cederbaum, Jaroslav HofierkaRecently, a relativistic theory of energy transfer has been developed and shown to give rise to relevant phenomena for very large transferred energies where relativistic effects are crucial […]Lorenz S Cederbaum
- Low lattice thermal conductivity induced by rattling-like vibration in RbCaX (X = As, Sb) compounds with excellent thermoelectric properties July 9, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01602A, PaperJingyi Zhang, Junhao Peng, Runqing Zhang, Yanwei Liang, Zihan Xu, Renhai Wang, Fugen Wu, Da Wan, Pengfei Zhang, Shulin Bai, Huafeng DongThe anisotropic thermoelectric properties of RbCaX (X = As, Sb) are theoretically evaluated using density functional theory (DFT) and semiclassical Boltzmann transport theory.To cite this article […]Jingyi Zhang
- Computational Efficiency Meets Spectroscopic Accuracy: An Unsupervised Workflow for Equilibrium Geometries and Vibrational Effects in Gas-Phase Prebiotic Molecules July 10, 2025
