RSC – Phys. Chem. Chem. Phys. latest articles- Evaluating and interpreting the exchange correlation contributions to the total static and interelectron interaction force densities, with a force-field perspective on the exchange charge density March 30, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00061K, PaperSergey V. Kartashov, Robert R. R. FayzullinA crucial aspect of the conservative exchange force Fx(r) is the possible existence of nonnuclear basins in the corresponding vector field, which encompass internuclear binding regions for various covalent bonds....The content of this RSS Feed (c) The Royal Society of ChemistrySergey V. Kartashov
- Advances in Single-Molecule Electrical Transport Studies of Peptides March 30, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00128E, PerspectiveCunxin Han, Chao Chen, Hanqing Shi, Wenzhe Chen, Wei Sun, Bing LiThe charge transport between peptide molecules is one of the crucial factors sustaining various biochemical processes within biological organisms. Understanding the charge transport processes between peptide molecules is of great...The content of this RSS Feed (c) […]Cunxin Han
- Correction: Isomerisation of phosphabutyne and a photochemical route to phosphabutadiyne (HC3P), a phosphorus analogue of cyanoacetylene March 30, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP90069G, Correction Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Arun-Libertsen Lawzer, Elavenil Ganesan, Thomas Custer, Jean-Claude Guillemin, Robert KołosTo cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The […]Arun-Libertsen Lawzer
- Exfoliating from high-pressure arsenic–nitrogen compounds: an efficient way to obtain 2D-AsN March 30, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00461F, PaperYanfeng Zhang, Guo Chen, Chengfeng Zhang, Jie Zhang, Xianlong WangAsN compounds show potential for optoelectronic applications and are considered promising candidates for solar cell materials.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The […]Yanfeng Zhang
- Oxygen exchange kinetics of BaGd0.3La0.7Co2O6−δ with exsolved Co3O4 nanoparticles in dry and humid atmospheres March 30, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP04791E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Jónína Björg Guðmundsdóttir, Vincent Thoreton, Bo Jiang, Anuj Pokle, Einar Vøllestad, Reidar Haugsrud, Jonathan Marc PolfusThe oxygen exchange kinetics of BaGd0.3La0.7Co2O6−δ (BGLC37) were investigated with pulsed isotope exchange (PIE) measurements in dry […]Jónína Björg Guðmundsdóttir
- Ultrafast X-ray induced damage and nonthermal melting in cadmium sulfide March 30, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00525F, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Nikita Medvedev, Aldo Artímez-PeñaCadmium sulfide is a valuable material for solar cells, photovoltaic, and radiation detectors. It is thus important to evaluate the material damage mechanisms and damage threshold in response to […]Nikita Medvedev
- Getting Insights into the Edge Effect of FeN4C Catalysts on the Electroreduction of CO to Methane by Density Functional Theory Calculations March 30, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00495K, PaperYuxin Xie, Di Li, Hongjing Dai, Xiaohua ChenIsolated FeN4 atomically dispersed on graphene (FeN4C) is burgeoning as versatile catalysts for electrochemical carbon monoxide reduction reaction (CORR). However, the impact of the local coordination environment of FeN4 on...The content of this RSS Feed (c) The Royal Society of […]Yuxin Xie
- Substrate-dependent deposition of Cu thin films by molecular dynamics simulations March 30, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP04405C, PaperShuhong Dong, Aoran Yang, Yonghao Fu, Caobing SuPolyethylene terephthalate (PET)/Cu composite films simultaneously exhibit the merits of flexibility, light weight and excellent electrical conductivity, which have potential application in 5G technology. Despite PET/Cu films were prepared by...The content of this RSS Feed (c) The Royal Society of […]Shuhong Dong
- Controlled release mechanism of drugs from onion-like dendrimersomes: insight from dissipative particle dynamics simulation March 30, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP04780J, PaperShenghong Guo, Xiangkun Yu, You-Liang Zhu, Li-Li Zhang, Yi-Neng HuangCompared with current lipid nanoparticle delivery system, a new drug delivery system that can simultaneously achieve the high stability for temperature and time, and the controllable release of drugs, will...The content of this RSS Feed (c) The Royal […]Shenghong Guo
- Stabilization of TiO2-based Photocatalytic Coating on Polymer Substrates with Complex Geometry Using Laser Annealing March 30, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP04175E, PaperThu Duong, Bastien Oliver Burek, Jonathan Zacharias BlohTiO2-based photocatalytic coatings on substrates often require thermal annealing to achieve sufficient long-term stability and resistance to abrasion. This is difficult to achieve when using polymer substrates and/or other components...The content of this RSS Feed (c) The Royal Society of […]Thu Duong
- Understanding the hydrocarbon - PFSA ionomer conductivity gap in hydrogen fuel cells March 30, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00334B, PaperWilliam Bangay, Michael Yandrasits, Wayne HayesHydrocarbon ionomers (HCs) have the potential to replace perfluorinated sulfonic acids (PFSAs), which are currently used in electrolyser or fuel cell membranes. To be a truly viable alternative, HCs must...The content of this RSS Feed (c) The Royal Society of ChemistryWilliam Bangay
- Effect of Back Skeleton Ligand on Ultrafast Excited-state Dynamics of Cu(I) Cyano Substituted Bipyridine Complexes March 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP03464C, PaperGuanzhi Wu, Qingxue Li, Jing-Lin Chen, Wenkai ZhangCu(I) complexes have attracted a lot of research interest for their potential replacement of functional noble metal complexes. In previous researches of Cu(I) complexes’ ultrafast dynamics, most of the acceptor...The content of this RSS Feed (c) The Royal Society of […]Guanzhi Wu
- Fitting ambiguities mask deficiencies of the Debye–Hückel theory: revealing inconsistencies of the Poisson–Boltzmann framework and permittivity March 28, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00646E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Benjamin Janotta, Maximilian Schalenbach, Hermann Tempel, Rüdiger-A. EichelUncertainties of measured permittivities and theoretical inaccuracies in the derivation of the Debye–Hückel theory are masked by ist parameterization.To cite this article before page numbers […]Benjamin Janotta
- High-temperature NMR Investigation of the Structural Evolution and the Special Phase Transition in LiF-NaF-BeF2 Mixed Salt Melts March 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00378D, PaperJianchao Sun, Hailong Huang, Ling Han, Xiaobin Fu, Hong-Tao Liu, Yuan QianMolten salt mixtures of LiF, NaF, and BeF2 are widely recognized as potential solvents and coolants in molten salt reactor applications. The structural effects of LiF addition to the ternary...The content of this RSS Feed (c) […]Jianchao Sun
- Phonon-mediated superconductivity in the metal diborides XB2 under pressure March 28, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00342C, PaperZhi-Yuan Qiu, Wen-Guang Li, Zheng-Tang Liu, Qi-Jun LiuAs a promising candidate for high-temperature superconductors, the AlB2 structure has garnered significant attention.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 ChemistryZhi-Yuan Qiu
- Reinforcement learning-based inverse design of composite films for spacecraft smart thermal control March 28, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00039D, PaperYongxing Chen, Haining Ji, Peng Long, Bin Liu, Yi Wang, Yangyong Ou, Cong Deng, Yan Huang, Junlong WangComposite films for spacecraft smart thermal control have been developed using a combination of machine learning and transfer matrix methods.To cite this article before page numbers are assigned, use the […]Yongxing Chen
- Quantifying lattice vibrational modes and optical conductivity in mixed magnetite-maghemite nanoparticles March 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00503E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Mireia Sainz-Menchón, Inigo González de Arrieta, Telmo Echániz, Karam Nader, Maite Insausti, Aurélien Canizares, Olivier Rozenbaum, Gabriel A. LópezMagnetite nanoparticles are an important nanomaterial with promising biomedical applications that depend crucially on […]Mireia Sainz-Menchón
- Study of Decahedral Multimetallic Nanoparticles Using Large-Angle Convergent-Beam Electron Diffraction March 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00109A, PaperBlake K Rogers, Carlos Eduardo Rufino da Silva, Juan Pedro Palomares Báez, Jesus J. Velazquez-Salazar, José Luis Rodríguez-López, Juan Martin Montejano-Carrizales, Miguel Jose YacamanIn this work we report the characterization of AuPdCuNi decahedral nanoparticles using advanced microscopy and computational techniques. In addition to that, we are also […]Blake K Rogers
- Observation of the hemibond formation in (H2O-Arn)+ radical cation clusters by electronic spectroscopy and ion imaging technique March 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01001B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Mizuhiro Kominato, Takumi Koshiba, Fuminori Misaizu, Asuka FujiiThe hemibond is a non-classical covalent bond formed by the overlap of non-bonding orbitals of a radical (cation) and a closed-shell molecule. For (H2O-Arn)+ radical […]Mizuhiro Kominato
- A Redefinition of Global Conceptual Density Functional Theory Reactivity Indexes by means of the Cubic Expansions of the Energy March 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00994D, PaperLuis C. Rincón, Wendy M. Rodríguez, Jose R. Mora, Cesar H Zambrano, Luis E. Seijas, Andrés Reyes, Fernando Javier TorresIn the present work, a new definition of the conceptual density functional theory reactivity indexes is proposed, based on a cubic interpolation of the energy as function of […]Luis C. Rincón
- Evaluating and interpreting the exchange correlation contributions to the total static and interelectron interaction force densities, with a force-field perspective on the exchange charge density March 30, 2025
