RSC – Phys. Chem. Chem. Phys. latest articles
- Structure and dynamics of Li1.24K0.76CO3 molten carbonate electrolyte from molecular simulations with explicit polarization April 24, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00805G, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Francesco Sessa, Massimiliano Della Pietra, Simone Mataloni, Michele Pavone, Ana Belen Munoz-GarciaMolten carbonate electrolysis cells represent a key technology for harnessing surplus energy from renewable sources and converting it into gaseous energy […]Francesco Sessa
- Rational design of 2D Janus P3m1 M2N3 (M=Cu, Zr, and Hf) and their surface-functionalized derivatives: ferromagnetic, piezoelectric, and photocatalytic properties April 24, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00544A, PaperHeng Zhang, Frédéric Guégan, Junjie Wang, Gilles FrapperIn this study, first-principles calculations were employed to rationally design two-dimensional (2D) Janus transition metal nitrides of P3m1 M2N3 phases, where M is a d-block element (Sc-Zn, Y-Cd, Hf-Hg). Among...The content of this RSS Feed (c) The Royal Society of […]Heng Zhang
- Molecular insights of nanoconfinement effect on the structure and dynamics of ionic liquids in carbon nanotubes April 24, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00695J, PaperHao-Qian Liu, Yonglei Wang, Bin LiThe properties and applications of ionic liquids (ILs) are investigated widely when they are confined within nanochannels such as carbon nanotubes (CNT). The confined ILs exhibit very different properties from...The content of this RSS Feed (c) The Royal Society of ChemistryHao-Qian Liu
- On the third-order nonlinear optical responses of cis and trans stilbene – a quantum chemistry investigation† April 24, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00522H, Paperkomlanvi Sèvi KAKA, Frederic Castet, Benoît R. ChampagneThe second hyperpolarizabilities (γ) of the stilbene molecular switch in its trans and cis forms have been calculated using quantum chemistry methods to address their third-order nonlinear optical contrasts, to...The content of this RSS Feed (c) The Royal Society of […]komlanvi Sèvi KAKA
- Leveraging all-fixed transfer framework to predict interpretable formation energy of MXene with hybrid terminals April 24, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00386A, PaperZihao Song, Xiaobin Niu, Haiyuan ChenMXene has attracted substantial attention for its various applications in energy storage, sensors, and catalysts. Experimental exploration of MXenes with hybrid terminal surfaces offers a unique means of property tailoring...The content of this RSS Feed (c) The Royal Society of ChemistryZihao Song
- Mechanistic study of the atomic layer deposition of cobalt: A combined mass spectrometric and computational approach April 24, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00093E, PaperSofia Donnecke, Mathias Paul, Peter J H Williams, Serena Chan, Veronica Tse, Jigyasa Sachdeva, Allen Grayson Oliver, J. Scott McIndoe, Irina PaciCobaltcarbonyl-tert-butylacetylene (CCTBA) is a conventional precursor for the selective atomic layer deposition of Co onto silica surfaces. However, the limited understanding of the deposition mechanism of […]Sofia Donnecke
- Silver nanoparticles decorated NiFe2O4/CuWO4 heterostructure electrocatalyst for oxygen evolution reaction. April 24, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00473F, PaperUttam Kumar, Kumar Sanket, Rupesh Mandal, Arup Kumar De, Anshu Shrivastava, Shantanu Kr. Behera, Indrajit SinhaIn this work, Ag nanoparticles decorated with NiFe2O4/CuWO4 heterostructure were synthesized using the step-wise precipitation method. The influence of varying Ag loading on the NiFe2O4/CuWO4 heterostructure and its electrochemical OER...The content of […]Uttam Kumar
- Discovery of superconductivity in technetium-borides at moderate pressures April 24, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00191E, PaperXiangru Tao, Aiqin Yang, Yundi Quan, biao Wan, Shuxiang Yang, Peng ZhangAdvances in theoretical calculations boosted the searches for high temperature superconductors, such as sulfur hydrides and rare-earth polyhydrides. However, the required extremely high pressures for stabilizing these superconductors handicapped further...The content of this RSS Feed (c) […]Xiangru Tao
- High-throughput calculation for screening of Formamidinium Halide Perovskite for Solar Cells April 24, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00980K, PaperTomoya Tashiro, Hajime Suzuki, Keisuke Takahashi128 organic halide perovskites are systematically investigated using high throughput first principle calculations where Ge and Sn based materials are searched. The results revealed that all calculated materials exhibited exothermic...The content of this RSS Feed (c) The Royal Society of ChemistryTomoya Tashiro
- Robust luminogens as cutting-edge tools for efficient light emission in recent decades April 23, 2024Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP00737A, Review ArticleJayaraman Jayabharathi, Venugopal ThanikachalamBlue luminogens play a vital role in white lighting and potential metal-free fluorescent materials and their high-lying excited states contribute to harvesting triplet excitons in devices.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of […]Jayaraman Jayabharathi
- Investigation on the structural, magnetic, magnetocaloric and magnetotransport behaviour of La0.7Sr0.3MnO3 manganites synthesised by different routes April 23, 2024Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D3CP05554J, PaperBhagya Uthaman, V. R. Akshay, Manoj Raama VarmaIn the present investigation, we present the comparison in structural, magnetic, magnetocaloric and magnetoresistance behavior of solid state and sol–gel derived La0.7Sr0.3MnO3.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this […]Bhagya Uthaman
- Angular-Resolved Rabi Oscillations of Orthorhombic Spins in a Co(II) Molecular Qubit April 23, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP01017E, PaperYi-Qiu Liao, Youchao Liu, Yi-Han Wang, Pengxiang Fu, Yi Xie, Song Gao, Ye-Xin Wang, Zheng Liu, ShangDa JiangMagnetic molecules are promising candidates for quantum information process (QIP) due to the tunable electron structures and quantum properties. A high spin Co(II) complex, Co(H2dota), is studied for its potential...The […]Yi-Qiu Liao
- Same Size, Same Support, Same Spectator? Selective Acetylene Hydrogenation on supported Pd Nanoparticles April 23, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00719K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Marian Rötzer, Maximilian Krause, Tobias Stephan René Hinke, Kevin Bertrang, Florian Schweinberger, Andrew Crampton, Ulrich HeizThe selective hydrogenation of acetylene catalyzed by Pd nanoparticles is industrially used to increase the purity of […]Marian Rötzer
- Thermal properties of novel phase change materials based on protic ionic liquids containing ethanolamines and stearic acid for efficient thermal energy storage April 23, 2024Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP00976B, PaperMasumeh Mokhtarpour, Ali Rostami, Hemayat Shekaari, Armin Zarghami, Saeid FarajiIn the field of energy harvesting, phase change materials (PCMs) hold great promise.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 […]Masumeh Mokhtarpour
- Ligand effect on Ru-centered species toward methane activation April 23, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP01420K, PaperMengdi Guo, Xiaonan Wu, Hechen Wu, Xiaoyan SunLigands have been known to profoundly affect the chemical transformations of methane, yet significant challenges remain in shedding light on the underlying mechanisms. Here, we demonstrated that the conversion of...The content of this RSS Feed (c) The Royal Society of […]Mengdi Guo
- Reinvestigation of the Internal Glycan Rearrangement of Lewis a and Blood Group Type H1 Epitopes April 23, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D3CP04491B, PaperVasilis Kostodimas, Murat Yaman, Kim Greis, Maike Lettow, Kevin Pagel, Mateusz MarianskiThe protonated ions of fucose-containing oligosaccharides are prone to undergo internal glycan rearrangement which results in chimeric fragments that obfuscate mass-spectrometry analysis. Lack of systematic analysis of glycans in the...The content of this RSS Feed (c) […]Vasilis Kostodimas
- Constructing Hollow Core-Shell Z-scheme Heterojunction CdS@CoTiO3 Nanorod for Enhancing Photocatalytic Degradation of 2,4-DCP and TC April 23, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP01266F, PaperJianhua Zheng, Yiming Gao, Bingbing Wang, Zhenping Guan, Guang-Ming Yin, Heshan Zheng, Yong Li, Xiangyu Cao, Shunji ZhengConstruction Z-scheme heterojunctions incorporating into exquisite hollow is an effective performance regulation strategy for the realization the high quantum efficiency and the strong redox ability over photocatalysts. Herein, we exhibited...The […]Jianhua Zheng
- Graphitic carbon nitride supported Ni-Co dual-atom catalysts beyond Ni1(Co1) single-atom catalysts for hydrogen production: A density functional theory study April 23, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00616J, PaperYue He, Furui Chen, Gang ZhouUsing density functional theory calculations we investigate the formation, structural and electronic properties of gh-C3N4-supported Ni-Co (Ni-Co/gh-C3N4) dual-atom catalysts and Ni1(Co1) single-metal catalysts, as a paradigmatic example of single-atom versus...The content of this RSS Feed (c) The Royal Society of ChemistryYue He
- Layer-dependent spin texture and origins of Rashba splitting quenching in 2D CsPbI3 perovskite April 22, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00165F, PaperSafieh Nazari, Yavar Taghipour AzarThe spin-orbit coupling (SOC) in all-inorganic perovskite materials containing heavy elements causes interesting electronic characters such as Rashba and Dresselhaus effects. Several studies have reported significant band splitting in the...The content of this RSS Feed (c) The Royal Society of ChemistrySafieh Nazari
- Probing Adsorption Configuration of Methanol at Charged Air/aqueous Interface by Nonlinear Spectroscopy April 22, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D3CP06317H, PaperCaihe Liu, Xujin Qin, Changhui Yu, Yuan Guo, Zhen ZhangInvestigating the effects of electrolyte ions on the adsorption configuration of methanol at the charged interface is important for studying the interface structure of electrolyte solutions and the oxidation mechanism...The content of this RSS Feed (c) The Royal […]Caihe Liu
- Structure and dynamics of Li1.24K0.76CO3 molten carbonate electrolyte from molecular simulations with explicit polarization April 24, 2024