properties An in-depth investigation of lead-free KGeCl3 perovskite solar cells employing optoelectronic, thermomechanical, and photovoltaic properties: DFT and SCAPS-1D frameworks By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27704-27734DOI: 10.1039/D4CP02974G, PaperMd. Tarekuzzaman, Mohammad Hasin Ishraq, Md. Shahazan Parves, M. A. Rayhan, Sohail Ahmad, Md. Rasheduzzaman, K A Al Mamun, M. Moazzam Hossen, Md. Zahid HasanCrystal structure of KGeCl3 and the design configuration of the KGeCl3-based PSC.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Impact of valley degeneracy on the thermoelectric properties of zig-zag graphene nanoribbons with staggered sublattice potentials and transverse electric fields By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27591-27601DOI: 10.1039/D4CP03178D, PaperDavid M. T. KuoThis study investigates the band inversion of flat bands in zig-zag graphene nanoribbons (ZGNRs) using a tight-binding model.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Exploring the valleytronic, optical, and piezoelectric properties of Janus MoBXY2 (X = N, P; Y = S, Se, Te) monolayers for multifunctional applications By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03793F, PaperLuogang Xie, Lingli Wang, YanDong Ma, Hongyan Lu, Yang YangUnveiling novel Janus MoBXY2 monolayers with unique valleytronic, optical, and piezoelectric properties for multifunctional applications.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 Chemistry Full Article
properties Insight into physico-chemical properties of oxalatoborate-based ionic liquids through combined experimental-theoretical characterization By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP02296C, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Matteo Palluzzi, Giorgia Mannucci, Akiko Tsurumaki, Matteo Busato, Maria Assunta Navarra, Paola D’AngeloAn anion–anion attraction was inferred from the thermal behavior of oxalate-borate ionic liquids and confirmed through computational methods.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 Chemistry Full Article
properties Exploring the electrochemical properties and lithium insertion mechanisms in akaganeite (β-FeOOH) – a combined DFT/experimental study By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP02947J, PaperPaulo Roberto Garcês Gonçalves, Heitor Avelino De Abreu, Luciano Andrey Montoro, Gabriela Cordeiro Silva, Angela de Mello Ferreira, Hélio Anderson DuarteUnveiling the unique charge/discharge characteristics of akaganeite offers valuable insights into electron transfer mechanisms through experimental and DFT calculations.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 Chemistry Full Article
properties First-principles study on stability, electronic and optical properties of 2D SbXY (X=Se/Te, Y=I/Br)Janus layers By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04077E, PaperAnjana E Sudheer , Amrendra Kumar, Tejaswini G, Muthu Vallinayagam, Matthias Posselt, Matthias Zschornak, Chinnathambi Kamal, D. MuraliMotivated by the exceptional optoelectronic properties of 2D Janus layers (JLs), we explore the properties of group Va antimony-based JLs SbXY (X=Se/Te, Y=I/Br). From the Bader charges, the elec-tric dipole...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Structural Distortion Driven Polaronic Transport and Table-like Magnetocaloric Properties in Polycrystalline Tb0.7Sr0.3MnO3 compound By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03760J, PaperDipak Mazumdar, I. Das, Kalipada DasThis research mainly explores the structural, magnetic, magneto-transport, and magnetocaloric properties of the polycrystalline Tb0.7Sr0.3MnO3 compound. The results reveal a significant modification of the compound’s ground state with increasing the...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Deciphering nonlinear optical properties in functionalized hexaphyrins via explainable machine learning By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03303E, PaperEline Desmedt, Michiel Jacobs, Mercedes Alonso, Freija De VleeschouwerThe NLO response of hexaphyrins is traced back to its driving forces using kernel ridge regression and explainable machine learning. Orbital and charge-transfer based features play a key role, as opposed to aromaticity and geometrical descriptors.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 Chemistry Full Article
properties Double-cavity cucurbiturils: synthesis, structures, properties, and applications By pubs.rsc.org Published On :: Chem. Soc. Rev., 2024, 53,3536-3560DOI: 10.1039/D3CS00961K, Review ArticleQing Li, Zhengwei Yu, Carl Redshaw, Xin Xiao, Zhu TaoThis review article presents the structures, properties, and the emerging applications of a subset of cucurbit[n]uril-type receptors that have two cavities.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Exploring the effect of pressure on the crystal structure and caloric properties of the molecular ionic hybrid [(CH3)3NOH]2[CoCl4] By pubs.rsc.org Published On :: Chem. Commun., 2024, Advance ArticleDOI: 10.1039/D4CC05125D, Communication Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Pedro Dafonte-Rodríguez, Ignacio Delgado-Ferreiro, Javier García-Ben, Angel Ferradanes-Martínez, María Gelpi, Julian Walker, Charles James McMonagle, Socorro Castro-García, María Antonia Señarís-Rodríguez, Juan Manuel Bermúdez-García, Manuel Sánchez-AndújarThe hybrid metal halide [(CH3)3NOH]2CoCl4 exhibits a first-order phase transition at T ∼ 343 K.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 Chemistry Full Article
properties Synthesis of substituent-free dioxadiaza[8]circulene to investigate intermolecular interactions and photophysical properties By pubs.rsc.org Published On :: Chem. Commun., 2024, Advance ArticleDOI: 10.1039/D4CC05539J, CommunicationAoi Nakagawa, Wataru Ota, Takumi Ehara, Yusuke Matsuo, Kiyoshi Miyata, Ken Onda, Tohru Sato, Shu Seki, Takayuki TanakaSubstituent-free dioxadiaza[8]circulene has been synthesized and its dense packing structure and optical properties were analyzed in detail.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 Chemistry Full Article
properties Positional effects of electron-donating and withdrawing groups on the photophysical properties of single benzene fluorophores By pubs.rsc.org Published On :: Chem. Commun., 2024, Accepted ManuscriptDOI: 10.1039/D4CC04451G, CommunicationDopil Kim, Jun Yeong Kim, Haein Kim, Eunjin Jeong, Minhyuk Lee, Dongwook Kim, JunWoo Kim, Myung Hwan Park, Min KimWe investigated how the positional arrangement of electron-donating (amino) and electron-withdrawing (ester) groups in single benzene-based fluorophores influences their emission properties. By synthesizing 26 regioisomeric fluorophores, we achieved wavelength modulation...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties The structural, electronic and thermodynamic properties of the designed p-benzoquinone based dicationic ionic liquids: insight from DFT–GD3 and QTAIM By pubs.rsc.org Published On :: Mol. Syst. Des. Eng., 2024, Advance ArticleDOI: 10.1039/D4ME00119B, PaperHossein Roohi, Sajedeh Habibipour, Khatereh GhauriIn this work, physicochemical properties of the dicationic ionic liquids [BTAD][A1–8]2 ([BTAD]2+ = [p-C6O2(N3H2)2]2+ and A1–8 = [CH3CO2]−, [CF3CO2]−, [N(CN)2]−, [CF3SO3]−, [ClO4]−, [BF4]−, [NTf2]− and [PF6]−) were theoretically investigated.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 Chemistry Full Article
properties Construction of amide-bonded supramolecular multifunctional fillers towards boosted self-healing, thermal conductivity and dielectric properties By pubs.rsc.org Published On :: Mol. Syst. Des. Eng., 2024, 9,1167-1178DOI: 10.1039/D4ME00114A, PaperJunlong Yao, Zongqiang Fu, Huan Yang, Lin Gao, Xueliang Jiang, Wei Nie, Zhengguang Sun, Haolan Lu, Meiyun Lin, Jinglou XuThe two modified fillers effectively improved the self-healing efficiency, dielectric properties and thermal conductivity of the supramolecular composites by forming a synergistic effect of amide bonds.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Temperature-dependent structural and optical properties of Sb-doped SnO2 nanoparticles and their electrochemical analysis for supercapacitor application By pubs.rsc.org Published On :: New J. Chem., 2024, Advance ArticleDOI: 10.1039/D4NJ00918E, PaperTowseef Ahmad, Mohd Zubair AnsariTransparent conducting oxides (TCOs) play an important role in advanced energy harvesting and storage systems, as well as cutting-edge display technology.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 Chemistry Full Article
properties Peptide-linked perylenebisimide and ferrocene dicarboxylic acid conjugates with tunable optoelectronic properties By pubs.rsc.org Published On :: New J. Chem., 2024, 48,7225-7234DOI: 10.1039/D3NJ05809C, PaperBiswanath Hansda, Soumyajit Hazra, Niladri Hazra, Purnadas Ghosh, Arindam BanerjeePeptide linked perylenebisimide and ferrocene dicarboxylic acid conjugates display wonderful and tunable optoelectronic properties.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Photothermal properties of MXenes and sterilization of MRSA by Nb2C/Gel with a low power NIR-II laser By pubs.rsc.org Published On :: New J. Chem., 2024, 48,7045-7051DOI: 10.1039/D4NJ00245H, PaperYekai Zheng, Xinyi Fu, Li Jiang, Denghao Li, Weidan Zhao, Mi Liu, Jiali Liu, Shangzhong Jin, Yan ZhouA comparative study on the photothermal properties of MXenes (Ti3C2, V2C and Nb2C) and MXene/Gels (Ti3C2/Gel, V2C/Gel and Nb2C/Gel). The fast and efficient sterilization of MRSA was achieved using Nb2C/Gel at low laser power.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Impact of Cr doping on the structural and optoelectronic properties of a CsPbIBr2 perovskite solar cell By pubs.rsc.org Published On :: New J. Chem., 2024, 48,7205-7212DOI: 10.1039/D4NJ00681J, PaperM. I. Khan, Ali Mujtaba, Saddam Hussain, Asif Hussain, Dalil Bulayis N AlResheedi, Zainab Mufarreh Elqahtani, El Sayed Yousef, Norah AlwadaiThe Cr–CsPbIBr2 device showed enhanced performance, with increased grain size, reduced energy band gap, and elevated efficiency from 9.64% to 12.06%.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Preparation of hydrogels with self-reinforced mechanical properties using ball-milled microcrystalline cellulose and regenerated cellulose from deep eutectic solvent By pubs.rsc.org Published On :: New J. Chem., 2024, 48,7405-7412DOI: 10.1039/D4NJ00622D, PaperYi Zhang, Yingming Zhu, Kejing Wu, Yingying Liu, Houfang Lu, Bin LiangCholine chloride–lactic acid deep eutectic solvent assisted by ball milling effectively dissolved microcrystalline cellulose. Regenerated cellulose was used to prepare novel cellulose hydrogel with self-reinforced mechanical properties.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Effect of Functionalized Multiwalled Carbon Nanotubes on Mechanical, Swelling and Viscoelastic Properties on Gum ghatti-cl-poly(NIPAm) Hydrogels By pubs.rsc.org Published On :: New J. Chem., 2024, Accepted ManuscriptDOI: 10.1039/D4NJ01677G, PaperPragnesh N Dave, Pradip MacwanThe present work involves the Gum ghatti-cl-poly(NIPAm)/-o-MWCNT (GGNIPACNT) hydrogels via free radical polymerization technique. The synthesized hydrogels were characterized by FTIR analysis which suggested the successful binding of -o-MWCNT in...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Silver nanoparticle doped laser-induced graphene fabrication methodology affects silver nanoparticle size, distribution, biological and electrochemical properties By pubs.rsc.org Published On :: Environ. Sci.: Nano, 2024, 11,1582-1596DOI: 10.1039/D3EN00371J, PaperChetan Prakash Sharma, Abhishek Gupta, Meghna Khadka, Hadar Ben-Yoav, Avner Ronen, Christopher J. ArnuschThree fabrication methods for metal-doped laser-induced graphene (LIG) are compared resulting in stable nanoparticles embedded within LIG. Variable nanoparticle size, distribution, antibacterial and electrochemical properties were observed.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Influence of time and ageing conditions on the properties of ferrihydrite By pubs.rsc.org Published On :: Environ. Sci.: Nano, 2024, 11,1682-1692DOI: 10.1039/D3EN00828B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Michel Sassi, Odeta Qafoku, Mark E. Bowden, Carolyn I. Pearce, Drew Latta, Quin R. S. Miller, Mavis D. Boamah, Alpha T. N'Diaye, Jade E. Holliman Jr., Elke Arenholz, Kevin M. RossoStorage conditions affect the initial tetrahedral iron and hydroxyl populations of ferrihydrite, both are correlated and decrease over time as function of ageing.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties The effects of CdSe/ZnS quantum dots on autofluorescence properties and growth of algae Desmodesmus communis: dependence on cultivation medium By pubs.rsc.org Published On :: Environ. Sci.: Nano, 2024, 11,1701-1712DOI: 10.1039/D3EN00955F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Agnė Kalnaitytė-Vengelienė, Danguolė Montvydienė, Emilija Januškaitė, Živilė Jurgelėnė, Mindaugas Kazlauskas, Nijolė Kazlauskienė, Saulius BagdonasThe cultivation media markedly influence the quantum dot induced effects on photosynthesis properties and growth of green freshwater microalgae.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Study on growth technology and optical properties of large size and high quality methylamine lead bromide single crystals By pubs.rsc.org Published On :: CrystEngComm, 2024, 26,2003-2008DOI: 10.1039/D4CE00028E, PaperYuanlong Sun, Yundong Ma, Xiangting Li, Ziyu Hu, Guozong ZhengAs a new generation of photoelectric materials, organic–inorganic halide perovskites have been widely used in photodetectors, solar cells and other fields, but most of the current mainstream applications are thin film materials.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Rock-salt Ti1−xO → rutile TiO2−x transformation twinning via pulsed laser deposition – implications for the dense (hkl)-specific phase change and optoelectronic properties By pubs.rsc.org Published On :: CrystEngComm, 2024, 26,1926-1939DOI: 10.1039/D3CE01091K, PaperChang-Ning Huang, Jian-Yu Chen, Yu-Xuan Lin, Pouyan ShenThe R + r intimate intergrowth was found to form a butterfly twin following the optimum crystallographic orientation relationship [101]R//[11̄]r by the close-packed (̄11)R and (011)r planes as the twin boundary and phase interface, respectively.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Two multifunctional Dy(III)-based metal–organic frameworks exhibiting proton conduction, magnetic properties and second-harmonic generation By pubs.rsc.org Published On :: CrystEngComm, 2024, 26,2033-2042DOI: 10.1039/D4CE00065J, PaperYa-Qing Liao, Tian-Zheng Xiong, Kang-Le Xie, Huan Zhang, Jun-Jie Hu, He-Rui WenTwo novelty Dy-MOFs were synthesized using H4DTTP-2OMe ligand. MOF 1 displays a more superior proton conductivity, field-induced single molecule magnets behavior and obvious second-order nonlinear optical properties.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Synthesis, structure, and properties of helical bis-Zn(II) complexes of hexapyrrolic ligands By pubs.rsc.org Published On :: CrystEngComm, 2024, Advance ArticleDOI: 10.1039/D4CE00019F, PaperPinky Chauhan, Poornenth Pushpanandan, Mangalampalli RavikanthBis(3-pyrrolyl BODIPY)s were used to prepare rare examples of hexapyrrolic ligands by demasking BF2 units. The hexapyrrolic ligands, without isolating, were used to prepare novel examples of double-stranded bis-Zn(II) helicate complexes.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 Chemistry Full Article
properties Synthesis and luminescent properties of three excellent yellow emissive Cu(I) complexes based on the diphosphine ligand and the diimine ligand By pubs.rsc.org Published On :: CrystEngComm, 2024, Advance ArticleDOI: 10.1039/D4CE00206G, PaperWen-Long Mou, Cheng-Jie Gao, Zi-Xi Li, Si-Jie Fan, Chuan-Bin Hou, Jing-Tong Zhao, Shuai Zhang, Zhong-Feng Li, Hong-Liang Han, Chun-Bo Duan, Guo Wang, Qiong-Hua JinHigh quantum yield (72–88%) yellow-emitting Cu(I) complexes obtained by tuning the nitrogen ligands and anions.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 Chemistry Full Article
properties New 8-hydroxy quinoline-polycyclic aromatic hydrocarbon (PAH) conjugates and their sulfonated derivatives: effects of sulfonation and PAH size on their structural, supramolecular and cytotoxic properties By pubs.rsc.org Published On :: CrystEngComm, 2024, Advance ArticleDOI: 10.1039/D4CE00105B, PaperSuman Sehlangia, Surbhi Dogra, Prosenjit Mondal, Chullikkattil P. PradeepThe ring size of polycyclic aromatic hydrocarbons (PAHs) and sulfonation affect the supramolecular interactions and cytotoxic properties of a new series of 8-hydroxy quinoline-PAH conjugates.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 Chemistry Full Article
properties 3-(3,5-Dinitrophenyl)-5-amino-1,2,4-oxadiazole: synthesis, structure and properties of a novel insensitive energetic material By pubs.rsc.org Published On :: CrystEngComm, 2024, Advance ArticleDOI: 10.1039/D4CE00201F, PaperBinshan Zhao, Baolong Kuang, Mou Sun, Tingwei Wang, Chao Zhang, Meiqi Xu, Cong Li, Zujia Lu, Jian-guo ZhangA novel heat-resistant energetic compound 3-(3,5-dinitrophenyl)-5-amino-1,2,4-oxadiazole with low mechanical sensitivity on the basis of combining dinitrobenzene and aminooxadiazole was synthesized through a simple method in this work.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 Chemistry Full Article
properties Synthesis and photophysical properties of charge transfer cocrystals based on TCNB and fluorene and its derivatives By pubs.rsc.org Published On :: CrystEngComm, 2024, 26,2155-2165DOI: 10.1039/D3CE01208E, PaperWenxiu Yao, Pengfei Wu, Yidan Xie, Xinyu Shen, Shuwei Xia, Liangmin YuA series of charge transfer cocrystals with fluorescence properties involving 1,2,4,5-tetracyanobenzene as acceptor, fluorene, 2-bromofluorene, carbazole and 2-bromocarbazole as donor were synthesized via cocrystal design strategies.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Facile syntheses, structures and photocatalytic properties of 3D iodoargentate frameworks derived from TM-flexible-amino-ligand templates By pubs.rsc.org Published On :: CrystEngComm, 2024, 26,2172-2179DOI: 10.1039/D4CE00247D, PaperYan Gao, Xiao Yang, Taohong Ren, Dingxian Jia3D iodoargentates [Co(en)3(Ag2I4)]n (1), [Fe(en)3(Ag2I4)]n (2) and [Co(dien)2(Ag2I4)]n·nH2O (3) were prepared by solvothermal methods. Compounds 1–3 were catalytic activity for photodegradation of crystal violet under visible light irradiation.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties New 2-pyridone-based donor–acceptor dyes: the effect of the donor group position, type of π-linker and acid–base characteristics of the medium on the photophysical properties By pubs.rsc.org Published On :: Org. Biomol. Chem., 2024, Advance ArticleDOI: 10.1039/D4OB00177J, PaperSaveliy P. Sorokin, Mikhail Yu. Ievlev, Oleg V. ErshovSynthesis of a series of new donor–acceptor dyes based on 2-pyridone and the study of the effect of the position of the donor group, the type of π-linker and the acid–base characteristics of the medium on their photophysical properties.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 Chemistry Full Article
properties Photoproperties of Favipiravir and their 6-Substituted Analogues: Fluorescence Controlled through Halogen Substitution and Tautomerism By pubs.rsc.org Published On :: Org. Biomol. Chem., 2024, Accepted ManuscriptDOI: 10.1039/D4OB00397G, PaperAngel H Romero, Marcos Couto, Ivan E Romero, German Fuentes, Matías N. MöllerHerein, we showed the photophysical properties of the favipiravir and their 6-substituted analogues. Also, we interpreted the origin of the fluorescence of the favipiravir and their 6-substituted analogues as function...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Tailoring the adsorption properties of imidazole-based halogen bonded organic frameworks for anionic dye removal By pubs.rsc.org Published On :: Mater. Chem. Front., 2024, Advance ArticleDOI: 10.1039/D4QM00735B, Research ArticleShumeng Wang, Hongqiang Dong, Guanfei Gong, Siyi Lin, Jiahao Zhao, Zhennan Tian, Ya Lu, Xuguan Bai, Meimei Zhang, Lu Wang, Kang-Da Zhang, Shigui ChenA novel class of [N⋯I⋯N]+ halogen-bonded XOFs were synthesized using imidazole ligands. XOF-TIB showed strong adsorption capacity and selectivity for anionic dyes, with excellent stability and reusability for environmental remediation.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 Chemistry Full Article
properties Prediction methods for Phonon Transport Properties of Inorganic Crystals: from Traditional Approaches to Artificial Intelligence By pubs.rsc.org Published On :: Nanoscale Horiz., 2024, Accepted ManuscriptDOI: 10.1039/D4NH00487F, Review Articleyi Wei, Zhixiang Liu, Guangzhao QinIn inorganic crystals, phonons are the elementary excitations describing the collective atomic motions. The study of phonons plays an important role in terms of understanding thermal transport behavior and acoustic...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Structural and thermodynamic properties of the Li6PS5Cl solid electrolyte using first-principles calculations By pubs.rsc.org Published On :: J. Mater. Chem. A, 2024, Accepted ManuscriptDOI: 10.1039/D4TA05159A, PaperTarek Ayadi, Maylise Nastar, Fabien BrunevalWe perform static and dynamic ab initio simulations to investigate the structural and the thermodynamic properties of Li6PS5Cl, a solid electrolyte actively considered for solid-state batteries. Our simulations account for...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Tuning the acidity and textural properties of polyethyleneimine-supported adsorbents for enhanced economical CO2 capture By pubs.rsc.org Published On :: J. Mater. Chem. A, 2024, 12,30309-30317DOI: 10.1039/D4TA05215C, PaperBitan Ray, Sathyapal R. Churipard, Arjun Cherevotan, Diku Raj Deka, Devender Goud, Harishankar Kopperi, Sebastian C. PeterThe acidity and textural properties of polyethyleneimine-supported adsorbents are tuned to enhance the capture of carbon dioxide in an economical way.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Characterization of pitch carbon coating properties affecting the electrochemical behavior of silicon nanoparticle lithium-ion battery anodes By pubs.rsc.org Published On :: J. Mater. Chem. A, 2024, 12,30465-30475DOI: 10.1039/D4TA04478A, PaperZoey Huey, Maxwell C. Schulze, G. Michael Carroll, Chaiwat Engtrakul, Chun-Sheng Jiang, Steven C. DeCaluwe, Bertrand J. Tremolet de Villers, Sang-Don Han700 °C is the optimal heat treatment temperature for pitch-coated silicon electrodes. Both the amorphous carbon/pitch and silicon are active materials but store Li+ ions through different ion storage mechanisms and contribute to overall performance.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Microphase-separation-induced polyzwitterionic ionogel with tough, highly conductive, self-healing and shape–memory properties for wearable electrical devices By pubs.rsc.org Published On :: J. Mater. Chem. A, 2024, 12,30618-30628DOI: 10.1039/D4TA04228J, PaperGuang Zeng, Wenshuo Gao, Weicheng Qiu, Guanling Li, Shousen Chen, Xin He, Guoxing Sun, Weijia Yang, Yue XinA polyzwitterionic ionogel with a phase separation structure was designed to achieve a balance between mechanical robustness and ionic conductivity. This design holds immense potential for applications in wearable sensors.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties The composition/field-induced octahedral tilt, domain switching and improved piezoelectric properties of BF-BT ceramics during phase transition By pubs.rsc.org Published On :: J. Mater. Chem. A, 2024, 12,30420-30428DOI: 10.1039/D4TA03949A, PaperJinyu Chen, Chao Chen, Chong Zhao, Na Tu, Yunjing Chen, Xin Nie, Xiaokun Huang, Jun-Ming Liu, Xiangping JiangThe structural mechanism underlying the high piezoelectric activity of BF-BT was elucidated from the aspects of phase structure, domain dynamics, and octahedral torsion under an electric field.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Tailoring the electrocatalytic properties of novel microwave synthesized CuNd(2−x)GdxO4 nanoparticles for efficient total water splitting in alkaline media By pubs.rsc.org Published On :: J. Mater. Chem. A, 2024, 12,30850-30861DOI: 10.1039/D4TA05919K, PaperAnto Priyanka E, Sreenivasan Nagappan, J. Judith Vijaya, Angappan Sankaramahalingam, Subrata KunduCuNd(2−x)GdxO4 nanoparticles synthesized via microwave method as efficient OER and HER catalysts require low overpotentials exhibiting remarkable stability. Gd doping enhances charge transfer leading to optimized electrocatalysis.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Two options for using custom properties By www.quirksmode.org Published On :: Tue, 04 May 2021 15:16:56 +0100 Recently I interviewed Stefan Judis for my upcoming book. We discussed CSS custom properties, and something interesting happened. We had a period of a few minutes where we were talking past one another, because, as it turns out, we have completely opposite ideas about the use of CSS custom properties. I had never considered his approach, and I found it interesting enough to write this quick post. Option 1 Take several site components, each with their own link and hover/focus colours. We want to use custom properties for those colours. Exactly how do we do that? Before my discussion with Stefan that wasn’t even a question for me. I would do this: .component1 { --linkcolor: red; --hovercolor: blue; } .component2 { --linkcolor: purple; --hovercolor: cyan; } a { color: var(--linkcolor); } a:hover,a:focus { color: var(--hovercolor) } I set the normal and hover/focus colour as a custom property, and leave the definition of those properties to the component the link appears in. The first and second component each define different colours, which are deployed in the correct syntax. Everything works and all’s well with the world. As far as I can see now this is the default way of using CSS custom properties. I wasn’t even aware that another possibility existed. Option 2 Stefan surprised me by doing almost the complete opposite. He uses only a single variable and changes its value where necessary: .component1 { --componentcolor: red; } .component1 :is(a:hover,a:focus) { --componentcolor: blue; } .component2 { --componentcolor: purple; } .component2 :is(a:hover,a:focus) { --componentcolor: cyan; } a { color: var(--componentcolor) } At first I was confused. Why would you do this? What’s the added value of the custom property? Couldn’t you just have entered the colour values in the component styles without using custom properties at all? Well, yes, you could. But that’s not Stefan’s point. The point In practice, component definitions have way more styles than just colours. There’s a bunch of box-model properties, maybe a display, and possibly text styling instructions. In any case, a lot of lines of CSS. If you use custom properties only for those CSS properties that will change you give future CSS developers a much better and quicker insight in how your component works. If the definition uses a custom property that means the property may change in some circumstances. If it uses a fixed definition you know it’s a constant. Suppose you encounter this component definition in a codebase you just inherited: .component { --color: red; --background: blue --layout: flex; --padding: 1em; --borderWidth: 0.3em; display: var(--layout); color: var(--color); background: var(--background); padding: var(--padding); border: var(--borderWidth) solid black; margin: 10px; border-radius: 2em; grid-template-columns: repeat(3,1fr); flex-wrap: wrap; } Now you essentially found a definition file. Not only do you see the component’s default styles, you also see what might change and what will not. For instance, because the margin and border-radius are hard-coded you know they are never changed. In the case of the border, only the width changes, not the style or the colour. Most other properties can change. The use of display: var(--layout) is particularly revealing. Apparently something somewhere changes the component’s layout from grid to flexbox. Also, if it’s a grid it has three equal columns, while if it’s a flexbox it allows wrapping. This suggests that the flexbox layout is used on narrower screens, switching to a grid layout on wider screens. Where does the flexbox change to a grid? As a newbie to this codebase you don’t know, but you can simply search for --layout: grid and you’ll find it, probably neatly tucked away in a media query somewhere. Maybe there is a basic layout as well, which uses neither flexbox nor grid? Search for --layout: block and you’ll know. Thus, this way of using custom properties is excellently suited for making readable code bases that you can turn over to other CSS developers. They immediately know what changes and what doesn’t. Teaching aid? There’s another potential benefit as well: this way of using custom properties, which are essentially variables, aligns much more with JavaScript’s use of variables. You set an important variable at the start of your code, and change it later on if necessary. This is what you do in JavaScript all the time. Thus this option may be better suited to teaching CSS to JavaScripters, which remains one of my preoccupations due to the upcoming book. Picking an option Which option should you pick? That’s partly a matter of personal preference. Since the second option is still fairly new to me, and I rarely work on large projects, I am still feeling my way around it. Right at this moment I prefer the first way because I’m used to it. But that might change, given some extra time. Still, I think Stefan is on to something. I think that his option is very useful in large codebases that can be inherited by other developers. I think it deserves careful consideration. Full Article CSS for JavaScripters
properties Custom properties and @property By www.quirksmode.org Published On :: Wed, 21 Jul 2021 14:18:40 +0100 You’re reading a failed article. I hoped to write about @property and how it is useful for extending CSS inheritance considerably in many different circumstances. Alas, I failed. @property turns out to be very useful for font sizes, but does not even approach the general applicability I hoped for. Grandparent-inheriting It all started when I commented on what I thought was an interesting but theoretical idea by Lea Verou: what if elements could inherit the font size of not their parent, but their grandparent? Something like this: div.grandparent { /* font-size could be anything */ } div.parent { font-size: 0.4em; } div.child { font-size: [inherit from grandparent in some sort of way]; font-size: [yes, you could do 2.5em to restore the grandparent's font size]; font-size: [but that's not inheriting, it's just reversing a calculation]; font-size: [and it will not work if the parent's font size is also unknown]; } Lea told me this wasn’t a vague idea, but something that can be done right now. I was quite surprised — and I assume many of my readers are as well — and asked for more information. So she wrote Inherit ancestor font-size, for fun and profit, where she explained how the new Houdini @property can be used to do this. This was seriously cool. Also, I picked up a few interesting bits about how CSS custom properties and Houdini @property work. I decided to explain these tricky bits in simple terms — mostly because I know that by writing an explanation I myself will understand them better — and to suggest other possibilities for using Lea’s idea. Alas, that last objective is where I failed. Lea’s idea can only be used for font sizes. That’s an important use case, but I had hoped for more. The reasons why it doesn’t work elsewhere are instructive, though. Tokens and values Let’s consider CSS custom properties. What if we store the grandparent’s font size in a custom property and use that in the child? div.grandparent { /* font-size could be anything */ --myFontSize: 1em; } div.parent { font-size: 0.4em; } div.child { font-size: var(--myFontSize); /* hey, that's the grandparent's font size, isn't it? */ } This does not work. The child will have the same font size as the parent, and ignore the grandparent. In order to understand why we need to understand how custom properties work. What does this line of CSS do? --myFontSize: 1em; It sets a custom property that we can use later. Well duh. Sure. But what value does this custom property have? ... errr ... 1em? Nope. The answer is: none. That’s why the code example doesn’t work. When they are defined, custom properties do not have a value or a type. All that you ordered the browsers to do is to store a token in the variable --myFontSize. This took me a while to wrap my head around, so let’s go a bit deeper. What is a token? Let’s briefly switch to JavaScript to explain. let myVar = 10; What’s the value of myVar in this line? I do not mean: what value is stored in the variable myVar, but: what value does the character sequence myVar have in that line of code? And what type? Well, none. Duh. It’s not a variable or value, it’s just a token that the JavaScript engine interprets as “allow me to access and change a specific variable” whenever you type it. CSS custom properties also hold such tokens. They do not have any intrinsic meaning. Instead, they acquire meaning when they are interpreted by the CSS engine in a certain context, just as the myVar token is in the JavaScript example. So the CSS custom property contains the token 1em without any value, without any type, without any meaning — as yet. You can use pretty any bunch of characters in a custom property definition. Browsers make no assumptions about their validity or usefulness because they don’t yet know what you want to do with the token. So this, too, is a perfectly fine CSS custom property: --myEgoTrip: ppk; Browsers shrug, create the custom property, and store the indicated token. The fact that ppk is invalid in all CSS contexts is irrelevant: we haven’t tried to use it yet. It’s when you actually use the custom property that values and types are assigned. So let’s use it: background-color: var(--myEgoTrip); Now the CSS parser takes the tokens we defined earlier and replaces the custom property with them: background-color: ppk; And only NOW the tokens are read and intrepreted. In this case that results in an error: ppk is not a valid value for background-color. So the CSS declaration as a whole is invalid and nothing happens — well, technically it gets the unset value, but the net result is the same. The custom property itself is still perfectly valid, though. The same happens in our original code example: div.grandparent { /* font-size could be anything */ --myFontSize: 1em; /* just a token; no value, no meaning */ } div.parent { font-size: 0.4em; } div.child { font-size: var(--myFontSize); /* becomes */ font-size: 1em; /* hey, this is valid CSS! */ /* Right, you obviously want the font size to be the same as the parent's */ /* Sure thing, here you go */ } In div.child he tokens are read and interpreted by the CSS parser. This results in a declaration font-size: 1em;. This is perfectly valid CSS, and the browsers duly note that the font size of this element should be 1em. font-size: 1em is relative. To what? Well, to the parent’s font size, of course. Duh. That’s how CSS font-size works. So now the font size of the child becomes the same as its parent’s, and browsers will proudly display the child element’s text in the same font size as the parent element’s while ignoring the grandparent. This is not what we wanted to achieve, though. We want the grandparent’s font size. Custom properties — by themselves — don’t do what we want. We have to find another solution. @property Lea’s article explains that other solution. We have to use the Houdini @property rule. @property --myFontSize { syntax: "<length>"; initial-value: 0; inherits: true; } div { border: 1px solid; padding: 1em; } div.grandparent { /* font-size could be anything */ --myFontSize: 1em; } div.parent { font-size: 0.4em; } div.child { font-size: var(--myFontSize); } Now it works. Wut? Yep — though only in Chrome so far. This is the grandparent This is the parent This is the child What black magic is this? Adding the @property rule changes the custom property --myFontSize from a bunch of tokens without meaning to an actual value. Moreover, this value is calculated in the context it is defined in — the grandfather — so that the 1em value now means 100% of the font size of the grandfather. When we use it in the child it still has this value, and therefore the child gets the same font size as the grandfather, which is exactly what we want to achieve. (The variable uses a value from the context it’s defined in, and not the context it’s executed in. If, like me, you have a grounding in basic JavaScript you may hear “closures!” in the back of your mind. While they are not the same, and you shouldn’t take this apparent equivalency too far, this notion still helped me understand. Maybe it’ll help you as well.) Unfortunately I do not quite understand what I’m doing here, though I can assure you the code snippet works in Chrome — and will likely work in the other browsers once they support @property. Misson completed — just don’t ask me how. Syntax You have to get the definition right. You need all three lines in the @property rule. See also the specification and the MDN page. @property --myFontSize { syntax: "<length>"; initial-value: 0; inherits: true; } The syntax property tells browsers what kind of property it is and makes parsing it easier. Here is the list of possible values for syntax, and in 99% of the cases one of these values is what you need. You could also create your own syntax, e.g. syntax: "ppk | <length>" Now the ppk keyword and any sort of length is allowed as a value. Note that percentages are not lengths — one of the many things I found out during the writing of this article. Still, they are so common that a special value for “length that may be a percentage or may be calculated using percentages” was created: syntax: "<length-percentage>" Finally, one special case you need to know about is this one: syntax: "*" MDN calls this a universal selector, but it isn’t, really. Instead, it means “I don’t know what syntax we’re going to use” and it tells browsers not to attempt to interpret the custom property. In our case that would be counterproductive: we definitely want the 1em to be interpreted. So our example doesn’t work with syntax: "*". initial-value and inherits An initial-value property is required for any syntax value that is not a *. Here that’s simple: just give it an initial value of 0 — or 16px, or any absolute value. The value doesn’t really matter since we’re going to overrule it anyway. Still, a relative value such as 1em is not allowed: browsers don’t know what the 1em would be relative to and reject it as an initial value. Finally, inherits: true specifies that the custom property value can be inherited. We definitely want the computed 1em value to be inherited by the child — that’s the entire point of this experiment. So we carefully set this flag to true. Other use cases So far this article merely rehashed parts of Lea’s. Since I’m not in the habit of rehashing other people’s articles my original plan was to add at least one other use case. Alas, I failed, though Lea was kind enough to explain why each of my ideas fails. Percentage of what? Could we grandfather-inherit percentual margins and paddings? They are relative to the width of the parent of the element you define them on, and I was wondering if it might be useful to send the grandparent’s margin on to the child just like the font size. Something like this: @property --myMargin { syntax: "<length-percentage>"; initial-value: 0; inherits: true; } div.grandparent { --myMargin: 25%; margin-left: var(--myMargin); } div.parent { font-size: 0.4em; } div.child { margin-left: var(--myMargin); /* should now be 25% of the width of the grandfather's parent */ /* but isn't */ } Alas, this does not work. Browsers cannot resolve the 25% in the context of the grandparent, as they did with the 1em, because they don’t know what to do. The most important trick for using percentages in CSS is to always ask yourself: “percentage of WHAT?” That’s exactly what browsers do when they encounter this @property definition. 25% of what? The parent’s font size? Or the parent’s width? (This is the correct answer, but browsers have no way of knowing that.) Or maybe the width of the element itself, for use in background-position? Since browsers cannot figure out what the percentage is relative to they do nothing: the custom property gets the initial value of 0 and the grandfather-inheritance fails. Colours Another idea I had was using this trick for the grandfather’s text colour. What if we store currentColor, which always has the value of the element’s text colour, and send it on to the grandchild? Something like this: @property --myColor { syntax: "<color>"; initial-value: black; inherits: true; } div.grandparent { /* color unknown */ --myColor: currentColor; } div.parent { color: red; } div.child { color: var(--myColor); /* should now have the same color as the grandfather */ /* but doesn't */ } Alas, this does not work either. When the @property blocks are evaluated, and 1em is calculated, currentColor specifically is not touched because it is used as an initial (default) value for some inherited SVG and CSS properties such as fill. Unfortunately I do not fully understand what’s going on, but Tab says this behaviour is necessary, so it is. Pity, but such is life. Especially when you’re working with new CSS functionalities. Conclusion So I tried to find more possbilities for using Lea’s trick, but failed. Relative units are fairly sparse, especially when you leave percentages out of the equation. em and related units such as rem are the only ones, as far as I can see. So we’re left with a very useful trick for font sizes. You should use it when you need it (bearing in mind that right now it’s only supported in Chromium-based browsers), but extending it to other declarations is not possible at the moment. Many thanks to Lea Verou and Tab Atkins for reviewing and correcting an earlier draft of this article. Full Article CSS for JavaScripters
properties Enhanced magnetic properties and spin–phonon coupling in Ni-substituted α-Cu2V2O7: the role of bond length, bond angles, and distorted polyhedral structures By pubs.rsc.org Published On :: J. Mater. Chem. C, 2024, 12,17519-17532DOI: 10.1039/D4TC02838D, PaperA. Das, A. Banerjee, A. Tayal, S. BandyopadhyayNi-Doped Cu2V2O7 exhibits enhanced magnetic hysteresis, zero-field exchange bias, and strong spin–phonon coupling, making it a promising candidate for spintronics applications.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Modulation of photophysical properties in o-carborane derivatives and their application in white organic light-emitting diode devices By pubs.rsc.org Published On :: J. Mater. Chem. C, 2024, 12,17554-17562DOI: 10.1039/D4TC03085K, PaperJina Lee, Yeonju Jeong, Sunhee Lee, Yi Sak Lee, Bubae Park, Taekyung Kim, Won-Sik HanTwo derivatives of o-carborane, CAPCb and CAMCb, were synthesized and utilized in the fabrication of white OLED devices that exhibit cool white emission and specific CIE coordinates.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties One-pot and large-scale production of uniform ytterbium-doped perovskite nanocrystals with controllable optical properties By pubs.rsc.org Published On :: J. Mater. Chem. C, 2024, 12,17647-17657DOI: 10.1039/D4TC03364G, PaperJing Chu, Linxuan Zhang, Quanjie Lv, Yijun Han, Kang Sun, Ke TaoMonodispersed Yb3+:CsPbCl3 nanocrystals with tunable optical properties were synthesized via a scalable one-pot method. The mechanism of size evolution based on digestive ripening was proposed.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Ultra-low thermal conductivity and enhanced mechanical properties of high-entropy perovskite ceramics By pubs.rsc.org Published On :: J. Mater. Chem. C, 2024, 12,17687-17694DOI: 10.1039/D4TC03278K, PaperWenjing Qiao, Jiantuo Zhao, Yingwei Qi, Xiaopei Zhu, Xifei Wang, Zhizhi Xu, Mei Bai, Junwen Mei, Yanhua Hu, Xiaojie LouA novel entropy-stabilized ceramic system featuring a disordered perovskite structure manifests low thermal conductivity and superior mechanical properties.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Correction: Charge transfer properties of novel linear carbon chain-based dyes By pubs.rsc.org Published On :: J. Mater. Chem. C, 2024, 12,17704-17704DOI: 10.1039/D4TC90100B, Correction Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Giuseppe Consiglio, Adam Gorczyński, Salvatore Petralia, Giuseppe ForteThe content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Enhanced electrical properties of lead-free sodium potassium niobate piezoelectric ceramics prepared via cold sintering assisted sintering By pubs.rsc.org Published On :: J. Mater. Chem. C, 2024, Advance ArticleDOI: 10.1039/D4TC04031G, PaperYao Huang, Xinyue Song, Renbing Sun, Hai Jiang, Peng Du, Laihui LuoThe CSAS method can increase the density of the ceramics and reduce the volatilization of the A-site elements, thus changing the phase structure of the ceramics and making them high piezoelectric properties.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 Chemistry Full Article