RSC – Phys. Chem. Chem. Phys. latest articles- Tunable electronic band structure of AlP3/Cs3Bi2I6Cl3 van der Waals heterostructure induced by electric field: a first-principles study December 20, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03918A, PaperCheng-Sheng Liao, Qiu-yi Wang, Lin Lang, Yu-Qing Zhao, Yu ZhuoliangConstructing van der Waals heterostructures (vdWHs) have emerged as an attractive strategy to combine and enhance the optoelectronic properties of stacked materials. Herein, by means of first-principles calculations, we investigate...The content of this RSS Feed (c) The Royal […]Cheng-Sheng Liao
- Concurrent ultrafast twisting and proton transfer photoreactions in new pyrano[2,3-c]pyrazole derivatives December 20, 2024Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP03805C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Marius Navickas, Karolis Gineitis, Arminas Urbonavičius, Sonata Krikštolė, Vytas Martynaitis, Eglė Arbačiauskienė, Miglė Dagilienė, Algirdas Šačkus, Mikas VengrisPyrano[2,3-c]pyrazole derivatives are a class of compounds exhibiting dual solvent-dependent fluorescence.To cite this article before […]Marius Navickas
- Evaluation of the Arrhenius behavior of n-dodecane radical cation (RH●+) reactivity with lanthanide ion-complexed N,N,N’,N’-tetraoctyl diglycolamide (TODGA) December 20, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03633F, PaperMaya H. Rogalski, Anh N Dang, Stephen Peter MezykTemperature-dependent rate constants for the reaction of the n-dodecane radical cation (RH●+) with trivalent lanthanide ion-complexed N,N,N’,N’-tetraoctyl diglycolamide (TODGA) over the range 10-40oC have been determined by electron pulse radiolysis/transient...The content of this RSS Feed (c) The Royal Society […]Maya H. Rogalski
- Z-type heterojunction degradation of tetracycline by 2D g-C3N4 with 3D oxygen vacancy Bi2WO6 December 19, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP02969K, PaperXiao Kang, Xiangyan Li, Abulikemu Abulizi, Mihiriguli Abulimiti, Nuerla Ailijiang, Anwar MamatPhotocatalytic degradation is a promising strategy for environmental remediation. Graphitic carbon nitride (g-C3N4) is the most extensively reported metal-free, Hierarchical flower-shaped Bi2WO6 particles were obtained using a simple hydrothermal method,...The content of this RSS Feed (c) […]Xiao Kang
- Nanostructured bismuth ferrite nanoparticles: synthesis, characterization, electrical/magnetic properties and photocatalytic performance December 19, 2024Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP04515G, PaperM. H. Ghozza, Ahmed T. Mosleh, Elbadawy A. Kamoun, Mahmoud Abdel-Aty, M. Alfiras, Mohamed Hafez Ahmed, Shawkat Alkhazaleh, V. Ganesh, H. Y. Zahran, Ibrahim S. YahiaNanostructured bismuth ferrite (BiFeO3) single-phase nanoparticles with 76.2% crystallinity and 100% perovskite structure were synthesized using a co-precipitation method.To cite this article […]M. H. Ghozza
- Conformational effects in the identification and quantification of ketohydroperoxides in the oxidation of n-pentane December 19, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04184D, CommunicationDongyang Li, Deshan Li, Jiabin Huang, Luc-Sy Tran, Guillaume Vanhove, Hans-Heinrich Carstensen, Feng Zhang, Jérémy Bourgalais, Julien Bloino, Frédérique Battin-Leclerc, Majdi Hochlaf, Laurent Nahon, Pilippe Arnoux, Gustavo Adolfo Garcia, Olivier HerbinetStereochemistry plays a key role in both fundamental chemical processes and dynamics of a large set of […]Dongyang Li
- Estimation of PEMFC optimal parameters based on an improved butterfly optimization algorithm December 19, 2024Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP03448A, PaperZhe Sun, Yan Song, Yijun Du, Zhixin SunThis paper introduces a novel butterfly optimization algorithm, called the spiral search and dynamic crossover based butterfly optimization algorithm (SCBO), for parameter estimation in proton exchange membrane fuel cell (PEMFC) models.To cite this article before page numbers are assigned, use […]Zhe Sun
- What Comes Next: The Fate of Germa, Stanna, and Plumba-closo-Dodecaborate Based Electrolytes in Calcium Ion Batteries December 19, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04670F, CommunicationMohmmad Faizan, Ravinder PawarRecent investigations on plumba- and stanna-closo-bornae-based electrolytes for alkali metal-ion batteries have demonstrated improved ionic conductivities at elevated temperatures. However, the potential of germa, stanna, and plumba borane in divalent...The content of this RSS Feed (c) The Royal Society of ChemistryMohmmad Faizan
- Unlocking the potential of Ni-rich LiNi0.9Co0.1O2 cathodes: a DFT investigation of performance-limiting factors December 19, 2024Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP03475A, PaperTemitayo Ojuetimi Ikuerowo, Olusegun Tomomewo, Salawu Omotayo AkandeNi-rich layered oxide, LiNi0.9Co0.1O2, a material of considerable interest for high-capacity lithium-ion battery cathodes, has been investigated using first-principles methods.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed […]Temitayo Ojuetimi Ikuerowo
- Controlling anomalous Hall conductivity using antiferromagnetic configurations in GdPtBi December 19, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03836C, PaperFiqhri Heda Murdaka, Yusuf Wicaksono, Edi Suprayoga, Abdul-Muizz Pradipto, Bambang Prijamboedi, Isao Watanabe, Agustinus Agung NugrohoThe magnetic, electronic, and topological properties of GdPtBi were systematically investigated using first-principles density functional theory (DFT) calculations. Various magnetic configurations were examined, including ferromagnetic (FM) and antiferromagnetic (AFM) states,...The content of […]Fiqhri Heda Murdaka
- Thermodynamics and transport in molten chloride salts and their mixtures December 18, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04180A, PaperCillian Cockrell, Margaret-Ann Withington, Harvey Devereux, Alin Elena, Ilian Todorov, Zi-Kui Liu, Shunli Shang, John McCloy, Paul Bingham, Kostya TrachenkoMolten salts are important in a number of energy applications, but the fundamental mechanisms operating in ionic liquids are poorly understood, particularly at higher temperatures. This is despite […]Cillian Cockrell
- Study of the pH effects on water-oil-illite interfaces by molecular dynamics December 18, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03985H, PaperAnderson Arboleda-Lamus, Leonardo Muñoz-Rugeles, Jorge M. del Campo, Nicolas Santos-Santos, Enrique MejíaIllite mineral is present in shale rocks and its wettability behavior is relevant for the oil and gas industry. In this work, the pH effects on the affinity between the...The content of this RSS Feed (c) […]Anderson Arboleda-Lamus
- Single-atom transition metal supported on B-doped g-C3N4 monolayer for electrochemical nitrogen reduction December 18, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03247K, PaperHuadou Chai, Weiguang Chen, Yi Li, Mingyu Zhao, Jinlei Shi, Yanan Tang, Xianqi DaiElectrochemical reduction of the naturally abundant nitrogen (N2) under ambient conditions is a promising way of ammonia (NH3) synthesis, while the development of a highly active, stable and low-cost catalyst...The content of this RSS […]Huadou Chai
- Dissociation of Adsorbates via Electronic Energy Transfer from Aromatic Thin Films December 17, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03810J, PaperErik JensenPhotofragment translational spectroscopy has been used to characterize the energetics and the cross sections for photodissociation of CH3I and CF3I adsorbed on thin films of a variety of aromatic molecules,...The content of this RSS Feed (c) The Royal Society of ChemistryErik Jensen
- Enhanced phase prediction of high-entropy alloys through machine learning and data augmentation December 17, 2024Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP04496G, PaperSong Wu, Zihao Song, Jianwei Wang, Xiaobin Niu, Haiyuan ChenThe phase structure information of high-entropy alloys (HEAs) is critical for their design and application, as different phase configurations are associated with distinct chemical and physical properties.To cite this article before page numbers are assigned, use the DOI […]Song Wu
- Ferroelastic Phase Transition-Modulated Electronic Transport and Photoelectric Properties in Monolayer 1T' ZrCl₂ December 17, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04315D, PaperYuehua Xu, He Sun, Jindian Chen, Qianqian Long, Haowen XuMonolayer 1T' ZrCl₂ exhibits unique ferroelastic behavior with three structurally distinct variants (O1, O2, and O3), offering the potential for next-generation nanoelectronic and optoelectronic devices. This study investigates the electronic...The content of this RSS Feed (c) The Royal […]Yuehua Xu
- Self-assembly of cationic surfactant in choline chloride-based deep eutectic solvents: structural solvation and dynamics December 17, 2024Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP02739F, PaperYagnik Vora, Omish Sethi, Sanjay N. Bariya, Santosh L. Gawali, Saurabh S. Soni, Tejwant Singh Kang, Puthusserickal A. Hassan, Ketan KuperkarPhysicochemical characterization of choline chloride-based deep eutectic solvents (DESs) corroborated with the computational simulation approach.To cite this article before page numbers are assigned, use the DOI form […]Yagnik Vora
- State-to-state scattering of highly vibrationally excited NO with argon at collision energies over 1 eV December 17, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04259J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Chatura Perera, Ethan Ross, Yang Liu, Arthur Suits, Hua GuoWe present state-to-state differential cross sections for rotationally inelastic collisions of vibrationally excited NO X2Π (ν = 9) with Ar using a near-counterpropagating […]Chatura Perera
- Tunable Band Gaps and Conduction Band Edges of CdS/ZnS Heterostructures – A First-Principles-Based Prediction December 17, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03827D, PaperFengai Zhao, Dingbo Zhang, Yuxiang Ni, Hongyan Wang, Shuming PengCdS/ZnS heterostructures/heterojunctions with tunable band gaps are promising photocatalysts for solar- or visible-light-driven H2 production through water splitting. To predict how the bandgap changes with the heterostructure composition, density functional...The content of this RSS Feed (c) The Royal […]Fengai Zhao
- Viedma deracemization mechanisms in self-assembly processes December 17, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03910F, PaperJosep M. Ribó, David Hochberg, Thomas Buhse, Jean Claude MicheauSimulations on an ODE-based model shows that there are many common points between Viedma deracemization and chiral self-assemblies of achiral building blocks towards chiral nanoparticles. Both systems occur in a...The content of this RSS Feed (c) The Royal […]Josep M. Ribó
- Tunable electronic band structure of AlP3/Cs3Bi2I6Cl3 van der Waals heterostructure induced by electric field: a first-principles study December 20, 2024
