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First-Principles Screening of Transition Metal Doped Anatase TiO2(101) Surface For Electrocatalytic Nitrogen Reaction

Phys. Chem. Chem. Phys., 2023, Accepted ManuscriptDOI: 10.1039/D2CP04635K, PaperYongfei Ji, Paiyong Liu, Yungan HuangElectrocatalytic nitrogen reduction reaction (eNRR) has been attracting intensive scientific attention as a potential alternative to the industrial Haber-Bosch process for ammonia production. Though many materials have been investigated,...

Intrinsic Defects at Interface of FAPbI3/MAPbI3 Superlattice: Insight from First-Principles Calculation

Phys. Chem. Chem. Phys., 2023, Accepted ManuscriptDOI: 10.1039/D2CP05114A, PaperLiping Cheng, Baoen Xu, Yanli Zeng, Lingpeng MengThe use of superlattice structure is an effective strategy to develop novel perovskites and obtain excellent light-absorbing materials. Based on first-principles calculations, we systematically studied the properties of intrinsic...

Strain engineering of Li ion migration in olivine phosphates cathode materials LiMPO4 (M = Mn, Fe, Co) and (LiFePO4)n(LiMnPO4)m superlattices

Phys. Chem. Chem. Phys., 2023, Accepted ManuscriptDOI: 10.1039/D2CP05241E, PaperWang Zhang, Fu-Ye Du, Yang Dai, Jin-Cheng ZhengThe olivine phosphate family has been widely utilized as cathode materials for high performance lithium-ion batteries. Limited energy density and poor rate performance caused by low electronic and ionic conductivity...The content...

Optical and Computational Study of the trans ↔ cis Reversible Isomerization of the Commercial Bis-Azo Dye Bismarck Brown Y

Phys. Chem. Chem. Phys., 2023, Accepted ManuscriptDOI: 10.1039/D2CP05010B, PaperKayrel Edwards, Ozzy Mermut, William Joseph Pietro, Christopher J BarrettThe trans-cis-trans isomerization behaviour of Bismarck Brown Y (BBY) during and after irradiation with visible light, was characterized in detail for the first time by means of optical pump-probe experiments,...The...

Effects of Molecular Size and Orientation on Interfacial Properties and Wetting Behavior of Water/n-Alkane Systems: A Molecular-Dynamics Study

Phys. Chem. Chem. Phys., 2023, Accepted ManuscriptDOI: 10.1039/D2CP05735B, PaperFawaz Hrahsheh, Gerald WilemskiMolecular dynamics simulations (MD) are performed to study the interfacial structure/tension and wetting behavior of water/n-alkane systems (water/nC5 to water/nC16 where nCx=CxH(2x+2)). In particular, we study complete-to-partial wetting transitions...

Strong anharmonicity and high thermoelectric performance of cubic thallium-based fluoride perovskitesTlXF3(X = Hg, Sn, Pb)

Phys. Chem. Chem. Phys., 2023, Accepted ManuscriptDOI: 10.1039/D2CP05382A, Paperxuhao song, Yinchang Zhao, xichang wang, Jun Ni, Sheng Meng, Zhenhong DaiState-of-the-art first-principles calculations are performed to investigate the thermoelectric transport properties in thallium-based fluoride perovskites TlXF3 (X = Hg, Sn, Pb) by considering anharmonic...

Modeling of minimal systems based on ATP-Zn coordination for chemically fueled self-assembly

Phys. Chem. Chem. Phys., 2023, Accepted ManuscriptDOI: 10.1039/D2CP05516C, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Emma Rossi, Alberta Ferrarini, Marialore SulpiziFollowing Nature’s example, there is currently a strong interest in using adenosine 5′-triphosphate (ATP) as a...

Charged species redistribution at electrochemical interfaces: Model system of zirconium oxide/water interface

Phys. Chem. Chem. Phys., 2023, Accepted ManuscriptDOI: 10.1039/D2CP05566J, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Jing Yang, Mostafa Youssef, Bilge YildizQuantifying the local distribution of charged defects in solid state and charged ions in liquid solution near the oxide/liquid...

Geometrical and Magnetic Properties of Small Titanium and Chromium Clusters on Monolayer Hexagonal Boron Nitride

Phys. Chem. Chem. Phys., 2023, Accepted ManuscriptDOI: 10.1039/D2CP05638K, PaperDong Hao, Yueyi Wang, Xiangqian Tang, Xinjia Zhao, Yang An, Wenyu Wang, Jianmei Li, Xinyan Shan, Xinghua LuMagnetic clusters on insulating substrate are potential candidates for spin-based quantum devices. Here we investigate the geometric, electronic, and magnetic structures...

Water model for hydrophobic cavities: structure and energy from quantum-chemical calculations

Phys. Chem. Chem. Phys., 2023, Accepted ManuscriptDOI: 10.1039/D2CP05195H, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Giuseppe LanzaThis ab initio study aims to design a series of large water clusters having a hollow clathrate-like cage able to host hydrophobic solute of various...

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