RSC – Phys. Chem. Chem. Phys. latest articles- Computational screening of transition-metal atom embedding in 1T-TaS2 monolayer defects as efficient oxygen-reduction/evolution-reaction bifunctional catalysts May 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00809C, PaperJunkai Xu, Rongxing Zhang, Yu Wu, Tongmeng Xing, Jianjun Fang, Jing Li, Xianfang Yue, Antonio J. C. VarandasWith the rapid development of global green energy and low-carbon economy, the development of high-performance, low-cost and stable catalysts for the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR)...The […]Junkai Xu
- Insight into NaSiCl3: A Lead-Free Perovskite for the Next Generation Revealed by DFT and SCAPS-1D May 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01747E, PaperSelma Rabhi, Asif Nawaz Khan, Oualid Chinoune, Rania CHARIF, Nabil Bouri, Samah Al-Qaisi, Shima Sadaf, Amal Ali Baqais, MIR WAQAS ALAMThis study theoretically explores the potential of lead-free NaSiCl3, a chloride-based perovskite, as a photovoltaic absorber. Using density functional theory (DFT) calculations via WIEN2k and CASTEP, alongside SCAPS-1D simulations, […]Selma Rabhi
- An embedding scheme for constraint-based orbital-optimized excitations in molecular and bulk environments May 28, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00839E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Yannick Lemke, Jörg Kussmann, Christian OchsenfeldA sub-system constraint embedding scheme enables ab initio constraint-based orbital-optimized excited states in complex environments which are challenging for conventional excited-state methods due to computational cost or […]Yannick Lemke
- Stacking-Controlled Magnetic Anisotropy Switching in bilayer Janus Mn2Cl3Br3 May 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01516B, PaperYanle Liang, Heng Gao, Hui Zhang, Musen Li, Chang Liu, Zhaohe Gao, Cheng Tang, Wei RenBilayer Janus Mn2Cl3Br3 exhibit intriguing tunable magnetic anisotropy energy (MAE), governed by stacking configurations and halogen-specific orbital interaction. By density functional theory (DFT), we find that AA stacking in Mn2Cl3Br3...The content of […]Yanle Liang
- Probing ultrafast heat transfer mechanisms in plasmonic gold nanostructures: FEM analysis of core–shell configurations under femtosecond laser irradiation May 28, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00715A, PaperJoshua Fernandes, Myoung-Jin KimThis study presents a comprehensive numerical investigation of the photothermal response of core–shell gold nanoshell (CGNS) and gold nanorod (CGNR) under femtosecond (fs) laser pulse irradiation.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this […]Joshua Fernandes
- DFT and SISSO Studies on the CO2 cycloaddition reaction to ethylene oxide catalyzed by intraframework M(II)-BEA zeolites May 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01341K, PaperWinyoo Sangthong, Jakkapan SirijaraensreThe CO₂ cycloaddition with EO over M(II)-intraframework BEA zeolites, with and without TMAI as a co-catalyst is investigated using the M06-L functional. Without a co-catalyst, the catalytic process occurs through...The content of this RSS Feed (c) The Royal Society of ChemistryWinyoo Sangthong
- The Poisson Equation and Polarization Charge Density in the Concentration Gradient of a Diffusing Electrolyte May 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00787A, PaperGerald S. ManningThe effect of a polarizable medium on the Poisson equation of electrostatics is usually expressed by multiplying the vacuum permittivity with a dimensionless factor called the dielectric constant. A more...The content of this RSS Feed (c) The Royal Society of ChemistryGerald S. Manning
- Outstanding Reviewers for Physical Chemistry Chemical Physics in 2024 May 28, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP90098K, EditorialWe would like to take this opportunity to highlight the Outstanding Reviewers for Physical Chemistry Chemical Physics in 2024, as selected by the editorial team for their significant contribution to the journal.To cite this article before page numbers are assigned, use the DOI form of citation above.The […]
- Full-dimensional neural network potential energy surface for the multi-channel photodissociation of HNSiO via its S1 band May 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00818B, PaperTingchuan Shang, Siting Hou, Huixian Han, Changjian XieA full-dimensional potential energy surface (PES) for the first excited state S1(1A″) of HNSiO has been built up by the neural network method based on more than 91000 ab initio...The content of this RSS Feed (c) The Royal Society of […]Tingchuan Shang
- First principles prediction of wavelength-dependent isomerization quantum yields of a second-generation molecular nanomotor May 27, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01063B, PaperJesús Lucia-Tamudo, Michelle Menkel-Lantz, Enrico TapaviczaSecond-generation molecular nanomotors are gaining popularity within the biomedical field and intense research is being conducted to increase their efficiency for light-induced ultrafast photoisomerization. A key requirement for designing efficient...The content of this RSS Feed (c) The Royal Society of ChemistryJesús Lucia-Tamudo
- Machine learning-assisted design of the molecular structure of p-phenylenediamine antioxidants May 27, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00483G, PaperZongya Wu, Shuai Sun, Chaokun Huang, Li Zhou, Yanlong Luo, Xiujuan WangThis study used machine learning to predict solubility parameter (δ) and bond dissociation energy (BDE) of antioxidant molecules, focusing on p-phenylenediamine derivatives with varied carbon chain lengths and functional groups.To cite this article before page numbers […]Zongya Wu
- Aggregation-Induced Emission Mechanism of Styrene Derivative: A Theoretical Study May 27, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP04742G, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Aarzoo Aarzoo, Kenichiro Saita, Masato Kobayashi, Takao Tsuneda, Tetsuya Taketsugu, Ram KINKAR ROYThe aggregation-induced emission (AIE) mechanism of the fluorescent styrene derivative 4-dimethylamino-2-benzylidene malonic acid dimethyl ester (BIM) in methanol solution is […]Aarzoo Aarzoo
- Study on Thermodynamic Performance of Nano-Silicide Filled Epoxy Resin Composite Materials May 27, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01471A, PaperHang Zhang, Zhijin Zhang, Chao Liu, Xingliang Jiang, Jianlin Hu, Qin HuThe performance requirements for epoxy resin (EP) used in ultra-high voltage power systems are becoming increasingly demanding, with frequent incidents of breakdowns occurring. Studies have shown that the incorporation of...The content of this RSS Feed (c) […]Hang Zhang
- Photoswitching Dynamics of a Guanidine Anion Receptor May 27, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00233H, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Yingzhong Ma, Jeffrey Einkauf, Xinyou Ma, Duy-Khoi Dang, Paul Zimmerman, Radu Custelcean, Benjamin Doughty, Vyacheslav BryantsevPhotoswitchable molecules involving large-scale structural changes such as E/Z photoisomerization offer remarkable opportunities for light-stimulated catch-and-release chemical […]Yingzhong Ma
- First-Principles Investigation of a Two-Dimensional Magnesium Carbide Monolayer: Tunable Bandgap, Light Carriers, and Strain-Induced Topological and Semiconductor-to-Metal Transitions May 27, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00644A, PaperMosayeb Naseri, Shahram Yalameha, Sergey GusarovIn this study, we present a comprehensive theoretical investigation of the strain-dependent elastic, electronic, and optical properties of a novel two-dimensional (2D) magnesium carbide (Mg2C) monolayer using density functional theory....The content of this RSS Feed (c) The Royal Society of ChemistryMosayeb Naseri
- Correlations of surface tension for mixtures of n-alkanes as a function of the composition: applicability and performance analysis of existing models. May 27, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01354B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Angel Mulero, Ariel Hernández, Virginia Vadillo-Rodríguez, Isidro CachadiñaIn this work, a large data set of experimental values of surface tension for binary mixtures of two n-alkanes have been compiled. These values are […]Angel Mulero
- A facile and Eco-Efficient Additive Strategy Enables High-performance Aqueous Zinc-ion Batteries May 26, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01172H, PaperKai Yang, Jiuzhou Yu, Xu Zhang, Shaoting Wang, Qiang Wang, Gao Ci, Yiyao Song, Xingxing GuoHigh-performance aqueous zinc-ion battery as one of the most promising battery systems has attracted much attentions in the development of next-generation advanced energy storage systems due to the environmental-friendliness, low...The content of […]Kai Yang
- Cooperative adsorption performance of topological nodal surface fermions and excess electrons in a three-dimensional topological electride Ba3CrN3 May 26, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00563A, PaperZhizuo Liu, Ying Liu, Zihan Li, Xuefang Dai, Xiaoming Zhang, Guodong LiuA topological electride, Ba3CrN3, shows exceptional hydrogen adsorption properties resulting from the coexistence of excess electrons and a topological nodal surface.To cite this article before page numbers are assigned, use the DOI form of citation above.The […]Zhizuo Liu
- Effect of Heteroatom Incorporation on Electronic Communication in Metal Chalcogenide Nanoclusters May 26, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00946D, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Shana Havenridge, Julia Laskin, Cong Liu, Xilai LiMetal chalcogenide nanoclusters (NC), specifically of type TM6E8(L)6 (TM = transition metal, E = chalcogen, L = ligand) have garnered attention in recent years as […]Shana Havenridge
- Semicoordinate and Halogen Bonding to Group 10 and Group 8 Metals May 26, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01662B, PaperSteve ScheinerA series of square planar systems are constructed, placing a Group 10 metal atom at the center, connected to two ditopic ligands by four M-S bonds. DFT calculations show that...The content of this RSS Feed (c) The Royal Society of ChemistrySteve Scheiner
- Computational screening of transition-metal atom embedding in 1T-TaS2 monolayer defects as efficient oxygen-reduction/evolution-reaction bifunctional catalysts May 28, 2025
