RSC – Phys. Chem. Chem. Phys. latest articles- Spin-Crossover-Mediated Potential-Dependent Selective NO Reduction Reaction on Iron-Polyphthalocyanine: A DFT Study Tháng 3 29, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00157B, PaperYa Jin, Mingyuan Yu, Erjun Kan, Cheng ZhanThe electrochemical reduction of nitric oxide (NORR) represents a promising route for both mitigating nitrogen oxide pollution and enabling sustainable ammonia synthesis. Iron-polyphthalocyanine (FePPc), characterized by its welldefined Fe-N₄ structure,...The content of this RSS Feed (c) The Royal Society of […]Ya Jin
- Far-red-emitting Eu3+-doped Ca2SrWO6 double perovskite: Judd–Ofelt analysis and application in plant cultivation lighting Tháng 3 29, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04838A, PaperNaresh Degda, Nimesh Patel, M. SrinivasApplication of the far-red-emitting Eu3+-doped Ca2SrWO6 double perovskite phosphor in plant cultivation lighting.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 ChemistryNaresh Degda
- Interplay of molecule–substrate and intermolecular interactions in [5]thiaheterohelicene assembly on Ag(111) Tháng 3 29, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00390G, PaperChangqing Ye, Takuma Hattori, Yuji Hamamoto, Pawel Krukowski, Akira Saito, Hideji Osuga, Yoshitada Morikawa, Yuji KuwaharaThe adsorption and self-assembly of racemic [5]thiaheterohelicene adsorbed on Ag(111) were investigated using molecular dynamics simulations and density functional theory calculations and compared with scanning tunneling microscopy results.To cite this article before […]Changqing Ye
- Cathodo- and X-ray excited luminescence of Europium Tri- and Tetracarboxybenzoates and Phenanthroline Tháng 3 29, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04909A, CommunicationYiming Yin, Alexander S Goloveshkin, Dmitry Kopytov, Anastasiya Parashuk, Egor Latipov, Zhipeng Guo, Ivan Khanbekov, Yanan Zhu, Valentina V. UtochnikovaTwo europium(III) coordination compounds based on tri- and tetracarboxybenzene ligands (H3btc and H4btec) and 1,10-phenanthroline were synthesized and thoroughly characterized. Both complexes display characteristic Eu3+ photoluminescence with high […]Yiming Yin
- Nucleophilic substitution at silicon under vibrational strong coupling: refined insights from a high-level ab initio perspective Tháng 3 29, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00345A, PaperNiels-Ole Frerick, Michael Roemelt, Eric W. FischerWe study the bimolecular nucleophilic substitution (SN2) reaction of 1-phenyl-2-trimethylsilylacetylene (PTA) under vibrational strong coupling (VSC) from the perspective of high-level ab initio quantum and polaritonic chemistry.To cite this article before page numbers are assigned, use the DOI form of citation […]Niels-Ole Frerick
- Exploring Active Learning Strategies for Excited State Dynamics: Application to Uracil Tháng 3 29, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00203J, PaperJuan Carlos San Vicente Veliz, Mark DelloStritto, Spiridoula MatsikaIn this work, we implement and benchmark the construction of an effective model for the excited state dynamics of uracil using a machine-learned approach based on the polarizable atom interaction...The content of this RSS Feed (c) The Royal Society […]Juan Carlos San Vicente Veliz
- Functionalization of lignocellulosic based fibers for enhanced and sustainable wastewater pollutant removal Tháng 3 27, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00006A, PaperDavide Ricci, Ignazio Fiduccia, Andrea Maio, Roberto Scaffaro, Andrea Pace, Carla Rizzo, Ivana PibiriFunctionalized lignocellulosic fibers emerge as renewable, robust and recyclable sorbents for hydrophobic pollutants remediation in wastewater.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this […]Davide Ricci
- Formation and transfer of HCl in a macromolecular noncovalent complex: does the roaming atom mechanism play a role? Tháng 3 27, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04965B, PaperMin Liu, Marwa Abdelmouleh, Alexandre Giuliani, Laurent Nahon, Jean-Christophe PoullyIn the last twenty years, the “roaming atom” mechanism emerged and gained enormous interest thanks to its success in explaining experimental results that are not accounted for by the widely...The content of this RSS Feed (c) The Royal […]Min Liu
- Molecular Dynamics Simulations of pH-Dependent Ciprofloxacin Adsorption to Na-montmorillonite Tháng 3 27, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04597E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Rogers E. Swai, Michael HolmboeCiprofloxacin (CIP) is one of the most widely used and environmentally persistent antibiotic compounds, which is increasingly being found in soils, sediments, and natural waters. Because CIP strongly […]Rogers E. Swai
- Real-time tracking of interfacial charge dynamics in a metal–dielectric Janus nanocluster Tháng 3 27, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00199H, PaperJunais Habeeb MokkathPlasmon excitation in a finite Au–Si Janus nanocluster drives near-Fermi-level electron injection into Si via hybridized metal–dielectric interface states, bypassing conventional Schottky-type hot-electron transport.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) […]Junais Habeeb Mokkath
- Electron Beam Radiolysis of Methane to Produce Hydrogen: Modelling the First Generation of Products Tháng 3 27, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00370B, PaperAlexander Kostiuk, Abdul Rahman Khan, Pooja Saini, Thomas Simala-Grant, Jason S. Olfert, Larry KostiukThe initial stages of producing hydrogen from methane using electron beam radiolysis was explored numerically. A Monte Carlo model was developed to track electrons with initial energies up to 100...The content of this RSS […]Alexander Kostiuk
- A Direct-Band-Gap Planar BeN2 Monolayer with High Mobility and Bilayer-Enhanced Photovoltaic Efficiency Tháng 3 27, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00548A, PaperChangping Sun, Renyu Duan, Hongzhe Pan, Zhaoxin Lu, Caoping Niu, Meiling Xu, Yinwei LiTwo-dimensional materials featuring direct and tunable band gaps, high carrier mobility, and strong visiblelight absorption have attracted considerable attention as promising platforms for next-generation nanoelectronic and optoelectronic applications. In this...The content of this RSS […]Changping Sun
- Physicochemical insights into the interaction of cationic peptides (KR12 and TAT(47–57)) with decavanadate: an integrated ITC and molecular dynamics study Tháng 3 27, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00083E, PaperMartyna Kapica, Ola Grabowska, Dawid Dębowski, Mikołaj Marszałek, Aleksandra Tesmar, Elżbieta Kamysz, Dariusz Wyrzykowski, Sergey A. SamsonovThis study provides a comprehensive physicochemical characterisation of the interactions between the decavanadate ([V10O28]6−) and two model cationic peptides: the antimicrobial peptide KR12 and the cell-penetrating peptide TAT(47–57).To cite this article […]Martyna Kapica
- Rational Engineering of Cu-BTC/Al 2 S 3 @PPy with Improved Charge Transport and Interfacial Properties for Energy Storage and Hydrogen Evolution Reaction Tháng 3 26, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03784K, PaperMuhammad Ashraf, Afaf Khadr Alqorashi, Muhammad Waqas Iqbal, Muhammad Arslan Sunny, Summaira khan, Abhinav Kumar, N.A. Ismayilova, Ankit Oza, Heba Ahamed Elsabban, Mohamed A. Diab, Tahmina YaseenIn today's energy landscape, efficient energy storage devices are essential, with supercapacitors standing out as one of the most promising modern […]Muhammad Ashraf
- Dual-Enhanced Fluorescent Biosensors Using Metal-Coated Piezoelectric Nanoimprinted Substrates Tháng 3 26, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00071A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Ghadeer Almohammadi, Dominik Duleba, Aeshah Alotaibi, Eni Kume, Adrià Martínez Aviñó, James Rice, Robert Peter JohnsonThe integration of piezoelectric polymers with metallic nanostructures provides new opportunities for developing highly responsive fluorescent sensing […]Ghadeer Almohammadi
- Multistep Thermal Decomposition of Energetic NMe4B3H8 : Insights from Combined Kinetic and Microscopic Analyses Tháng 3 26, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00201C, PaperYixin Gu, Ming Jiang, Ronggang Wei, Shaoqing HuTetramethylammonium octahydrotriborate (NMe4B3H8) is a promising highenergy fuel component for solid ramjets due to its high hydrogen-boron content and excellent chemical stability. This study elucidates its physicochemical properties and complex...The content of this RSS Feed (c) The Royal Society of […]Yixin Gu
- Slide Electrification Charge Can Exist without Residual Liquid Film: KPFM Measurements near Receding Three-Phase Contact Lines Tháng 3 26, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00454G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Yuki Ishihara, Hideaki Teshima, Qinyi Li, Koji TakahashiSpontaneous charge transport near the solid-gas-liquid three-phase contact line (TPCL) is a key phenomenon for interfacedriven power generation and related applications, yet its details-especially near […]Yuki Ishihara
- Beyond the Crystal: Molecular Dynamics Investigations of CETP with Varied Lipid Substrates Reveal Asymmetric Dominant Motions Tháng 3 26, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04660B, PaperBharath Raj Parthasarathy, Sanjib SenapatiCholesteryl Ester Transfer Protein (CETP) is a crucial therapeutic target for combating cardiovascular diseases (CVD) due to its strong influence in modulating high-density lipoprotein (HDL) levels. CETP is responsible for...The content of this RSS Feed (c) The Royal Society of ChemistryBharath Raj Parthasarathy
- Surface reactions of iron precursors for focused electron beam induced deposition revealed by reflection absorption infrared spectroscopy Tháng 3 26, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00492J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Lars Barnewitz, Hannah Boeckers, Atul Chaudhary, Lisa McElwee-White, Petra SwiderekThis study compares the thermal surface chemistry of Fe(CO)5, Fe(CO)4A (A = acrolein) and Fe(CO)4MA (MA = methyl acrylate) on Fe seed deposits […]Lars Barnewitz
- Structural, electronic, optical, and photovoltaic properties of 4-atom Au–Ag–Cu clusters: a first-principles study Tháng 3 25, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04394H, PaperWeiyin Li, Longcan ChengThe structural, electronic, optical, and photovoltaic properties of 4-atom Au–Ag–Cu clusters were systematically investigated using GGA/PBE.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 ChemistryWeiyin Li
- Spin-Crossover-Mediated Potential-Dependent Selective NO Reduction Reaction on Iron-Polyphthalocyanine: A DFT Study Tháng 3 29, 2026
