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The structural, electronic and thermodynamic properties of the designed p-benzoquinone based dicationic ionic liquids: insight from DFT–GD3 and QTAIM

Mol. Syst. Des. Eng., 2024, Advance Article
DOI: 10.1039/D4ME00119B, Paper
Hossein Roohi, Sajedeh Habibipour, Khatereh Ghauri
In 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.
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Computational-assisted molecular design, synthesis and application of benzobisthiadiazole-based near-infrared dye in electrowetting displays

Mol. Syst. Des. Eng., 2024, 9,1144-1154
DOI: 10.1039/D4ME00115J, Paper
Junheng Chen, Haoteng Lin, Xintong Wang, Dinggui He, Baoyi Luo, Yuanyuan Guo, Wangqiao Chen, Guofu Zhou
Computational-assisted molecular design of benzobisthiadiazole-based donor–acceptor–donor type near-infrared dyes, their synthesis and application as colored inks in electrowetting displays.
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Design strategy and molecular level understanding: hole transport materials with suitable transition dipole orientation for OLEDs

Mol. Syst. Des. Eng., 2024, 9,1116-1129
DOI: 10.1039/D3ME00127J, Paper
Krishan Kumar, Sunil Kumar, Anirban Karmakar, Dipanshu Sharma, Feng-Rong Chen, Mangey Ram Nagar, Jwo-Huei Jou, Subrata Banik, Subrata Ghosh
A combined experimental and theoretical study on a group of phenothiazine-substituted pyridine is reported.
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Crafting porous nanoscaled architecture as a potential frontier for drug delivery

Mol. Syst. Des. Eng., 2024, 9,1085-1106
DOI: 10.1039/D4ME00098F, Review Article
Koyeli Girigoswami, Pragya Pallavi, Agnishwar Girigoswami
Porous nanostructures exhibit remarkable nanoplatforms for payload delivery to diseased cells with high loading capacity, favorable release profiles, improved hemocompatibility, biocompatibility, and safe clearance after biodegradation.
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Self-supervised graph neural networks for polymer property prediction

Mol. Syst. Des. Eng., 2024, 9,1130-1143
DOI: 10.1039/D4ME00088A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Qinghe Gao, Tammo Dukker, Artur M. Schweidtmann, Jana M. Weber
Self-supervised learning for polymer property prediction in scarce data domains.
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Construction of amide-bonded supramolecular multifunctional fillers towards boosted self-healing, thermal conductivity and dielectric properties

Mol. Syst. Des. Eng., 2024, 9,1167-1178
DOI: 10.1039/D4ME00114A, Paper
Junlong Yao, Zongqiang Fu, Huan Yang, Lin Gao, Xueliang Jiang, Wei Nie, Zhengguang Sun, Haolan Lu, Meiyun Lin, Jinglou Xu
The 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.
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Selective mineralization at hydrogel interface induced by fusion between peptide hydrogels

Mol. Syst. Des. Eng., 2024, 9,1107-1115
DOI: 10.1039/D4ME00112E, Paper
Yongbaek Kim, Hiroto Isobe, Keishi Nishio, Kazuki Murai
Biomineralization has garnered attention not only for its fundamental role in understanding the mechanisms of biomineral formation but also as a method for fabricating next-generation functional materials.
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Dual responsive fluorescence switching of organohydrogel towards base/acid

Mol. Syst. Des. Eng., 2024, Advance Article
DOI: 10.1039/D4ME00067F, Communication
Manish Kumar Dixit, Moupia Mukherjee, Bharat Kumar Sahu, Abul Kalam, Mrigendra Dubey
Herein, we report a dual acid/base responsive fluorescent and simultaneous reversible phase transformative organohydrogel (OHG).
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DORA-XGB: An improved enzymatic reaction feasibility classifier trained using a novel synthetic data approach

Mol. Syst. Des. Eng., 2024, Accepted Manuscript
DOI: 10.1039/D4ME00118D, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Yash Chainani, Joseph Ni, Kevin Shebek, Keith Tyo, Linda J. Broadbelt
Retrobiosynthesis tools harness the inherent promiscuities of enzymes for the de novo design of novel biosynthetic pathways to key small molecules. Many existing pathway search algorithms rely on exhaustively enumerating...
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Elucidating the interplay between entropy-driven and patch-mediated bonding in directing nanoscale assemblies

Mol. Syst. Des. Eng., 2024, Advance Article
DOI: 10.1039/D4ME00153B, Paper
Kireeti Akkunuri, Xiangyu Zhang, Thi Vo
The interplay between directional patchy attraction and shape-driven entropic forces sculpts the spatial and orientational orderings between anisotropic building blocks, giving rise to symmetry breaking of pre-programmed interactions between particles.
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Development of xanthan gum-based solid desiccants for the extraction of water vapors from humid air

Mol. Syst. Des. Eng., 2024, Advance Article
DOI: 10.1039/D4ME00134F, Paper
Hemant Mittal, Ali Al Alili, Saeed M. Alhassan, Naved I. Malek, Md. Didarul Islam
A xanthan gum-acrylamide desiccant with interconnected capillary channels was prepared and showed 1.38 g g−1 water adsorption at 90% RH and 25 °C, retaining 70% capacity over 20 cycles, proving its effectiveness as a salt-free desiccant.
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The parallel




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He welcomes us




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Help while you can




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Religious symbols




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Revelation of Cosmic form




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Jnana dispels ignorance




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For the welfare of all




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Seeking Acharya’s help to attain liberation




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Synergistic effects of vanadium incorporation in cobalt-based LDH on electron and proton transfer during electrocatalytic benzyl alcohol oxidation

New J. Chem., 2024, Advance Article
DOI: 10.1039/D4NJ00728J, Paper
Jingjing Bai, Liang Chen, Chenghang Lv, Hongyu Ruo, Yanlong Pan, Shoudong Xu, Jiaqi Chen, Bingchuan Yang, Ding Zhang, Huimin Yang
Electricity-driven water splitting is a promising approach for cost-effective and environment-friendly hydrogen production.
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Catalytic Ethynylation of Formaldehyde for Selective Propargyl Alcohol Production Using the Copper Metal Organic Framework HKUST-1

New J. Chem., 2024, Accepted Manuscript
DOI: 10.1039/D3NJ06001B, Paper
Wanxi Yang, Wencai Peng, Han Li, Jin Mao, Liqiang Qian, Qingyu Zhang
HKUST-1 with high crystallinity has been successfully synthesized by solvothermal method using Cu(NO3)2·3H2O as a copper source, 1,3,5-benzenetricarboxylic acid as organic ligand, and N,N-dimethylformamide as solvent. HKUST-1 exhibited a typical...
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Solvent and Stoichiometry-dependent Versatile Organogelation and Robust Crystallization from Supramolecular Association of Adipic Acid and Triethanolamine

New J. Chem., 2024, Accepted Manuscript
DOI: 10.1039/D4NJ00559G, Paper
Gerald Lepcha, Indrajit Pal, Santanu Majumdar, Yogesh Dhasmana, Sanjay Mondal, Ennio Zangrando, Deepak Chopra, Biswajit Dey
Supramolecular self-assembly directed two unique organogels were achieved through varying gel-immobilized solvents. One gel is comprised of adipic acid (ADP) and triethanolamine (TEA) in pure dimethylformamide medium (i.e., ADP-TEA-DMF), while...
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A rapid and selective “on-off” fluorescence detection of lethal pulmonary agent phosgene with theoretical approach: a cost-effective sensing tool for household bleach and soil analysis

New J. Chem., 2024, Accepted Manuscript
DOI: 10.1039/D4NJ00774C, Paper
Malavika S. Kumar, Malay Dolai, Avijit Kumar Das
A fluorescent probe, 4-(di-phenylamino)-benzaldehyde oxime (DPBO), has been developed comprising of 4-(diphenylamino) benzaldehyde as the fluorophore and hydroxyl amine, where the resutant oxime group leads to the formation of a...
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Effects of Mixed Phases on Ionic Conductivities for (LaF3)1–x(PbF2)x Fast-Fluoride-Ion-Conducting Solid Electrolytes

New J. Chem., 2024, Accepted Manuscript
DOI: 10.1039/D4NJ01063A, Paper
Ming Zhang, Yaowei Hao, Qiaojun Nie, Xiaocao Cao, Jiafan Zheng, Kai Zhang, Jun Zheng, Haodong Wang, Yafang Zhao, Jiayi Liu, Zhiguang Lin, Zhongrong Shen
The research on all-solid-state fluoride-ion batteries (FIBs) with a high theoretical energy density has attracted considerable attention due to their enhanced safety features and superior capacity. The selection of solid...
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Temperature-dependent structural and optical properties of Sb-doped SnO2 nanoparticles and their electrochemical analysis for supercapacitor application

New J. Chem., 2024, Advance Article
DOI: 10.1039/D4NJ00918E, Paper
Towseef Ahmad, Mohd Zubair Ansari
Transparent conducting oxides (TCOs) play an important role in advanced energy harvesting and storage systems, as well as cutting-edge display technology.
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Metal–organic frameworks constructed using acid–base mixed ligands, carboxylic acids and N-containing chalcone, and their catalytic performance for Knoevenagel condensation

New J. Chem., 2024, Advance Article
DOI: 10.1039/D3NJ05164A, Paper
Limin Cheng, Junyong Zhang, Caihong Zhan, Hao Xu, Chunhua Gong, Jingli Xie
MOF materials constructed using acid–base mixed ligands serve as efficient and economical porous heterogeneous catalysts for Knoevenagel condensation.
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Structural optimization of icaritin for advanced cancer: novel carbamates via oral administration

New J. Chem., 2024, Advance Article
DOI: 10.1039/D3NJ05723B, Paper
Fengxiao Li, Weiping Wang, Jiaqi Fan, Yixiu Zhai, Jiaming Zhang, Tianhong Zhang, Qikun Jiang
Carbamates of icaritin (3N-Me and 3N-Et) are synthesized first to overcome the challenge of the phase II metabolism of ICT. 3N-Me has potential as a novel advanced cancer treatment agent via oral administration in the future.
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A novel Eu3+ activated Ca3Zn3Te2O12 tellurate red phosphor for white LEDs with high color stability and color purity

New J. Chem., 2024, Accepted Manuscript
DOI: 10.1039/D4NJ01281J, Paper
Feiyan Xie, Junqiang Gu, Dekang Xu, Qiancheng Xiong, Jinyu Yang, Xiangjian Ou, Dawei Wen
Research into red phosphors with a high color rendering index is particularly compelling, given the absence of a red component in the spectrum of commercial phosphor-converted white light-emitting diodes, which...
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A Novel In-Syringe Cloud Point Extraction Method for the Determination of Cadmium and Lead in Human Hair Samples

New J. Chem., 2024, Accepted Manuscript
DOI: 10.1039/D4NJ00335G, Paper
Hesane Zolfaghari, Seyed Mosayeb Daryanavard, Aqil Gholamshahzadeh
The measurement of contaminant elements, especially cadmium and lead, in biological samples typically requires time-consuming sample preparation methods that consume organic solvents that are harmful to humans and the environment....
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Isolation and characterization of novel degradation products in Fenoverine by LC-QTOF-MS/MS, LC-MSn and 2D-NMR

New J. Chem., 2024, Accepted Manuscript
DOI: 10.1039/D3NJ05623F, Paper
Krishnam Raju CH, Shanmukha Kumar Jagarlapudi, Yesudas Kada, Sanath Kumar Goud Palusa
This study investigates the degradation profile of Fenoverine (FEN), an antispasmodic drug, following the International Conference on Harmonization (ICH) Q1A (R2) guidelines. FEN is stable in the presence of light,...
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Exploring the impact of a cetyltrimethylammonium bromide surfactant on the electrochemical performance of tungsten oxide thin films

New J. Chem., 2024, Advance Article
DOI: 10.1039/D3NJ05635J, Paper
Munazza Razzaq, Muhammad Saifullah, Ramzan Akhtar, Muhammad Jawad Khan, Zahid Imran, Muhammad Rehan, Ahsan Jamal, Sajid Iqbal, Mohsin Ali Raza Anjum, Sheeraz Mehboob
A WO3 thin film prepared with a CTAB/Na2WO4·2H2O molar ratio of 2.451 exhibits considerably improved current density, charge storage capacity, and diffusion kinetics.
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Tailoring of novel morpholine-sulphonamide linked thiazole moiety as dual targeting DHFR/DNA gyrase inhibitors: Synthesis, antimicrobial, antibiofilm activities and DFT with molecular modelling studies

New J. Chem., 2024, Accepted Manuscript
DOI: 10.1039/D3NJ05774G, Paper
Moaz M. Abdou, Essam Eliwa, Mohamed Abdel Reheim, Ahmed Abu-Rayyan, Shimaa M. Abd El-Gilil, Mohammed Abu-Elghait , Mohamed H. Sharaf, Mohamed Kalaba, Ahmed Halawa, Walid Elgammal
Herein, the chemical synthesis of new thiazoles-based benzenesulfonamide-linked morpholine 4a,b–7 via late-stage thiazolation of the corresponding thiosemicarbazone 3 was reported. The skeletal formulas of the new compounds were confirmed by...
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Peptide-linked perylenebisimide and ferrocene dicarboxylic acid conjugates with tunable optoelectronic properties

New J. Chem., 2024, 48,7225-7234
DOI: 10.1039/D3NJ05809C, Paper
Biswanath Hansda, Soumyajit Hazra, Niladri Hazra, Purnadas Ghosh, Arindam Banerjee
Peptide linked perylenebisimide and ferrocene dicarboxylic acid conjugates display wonderful and tunable optoelectronic properties.
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Photothermal properties of MXenes and sterilization of MRSA by Nb2C/Gel with a low power NIR-II laser

New J. Chem., 2024, 48,7045-7051
DOI: 10.1039/D4NJ00245H, Paper
Yekai Zheng, Xinyi Fu, Li Jiang, Denghao Li, Weidan Zhao, Mi Liu, Jiali Liu, Shangzhong Jin, Yan Zhou
A 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.
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SnS2 decorated biochar: a robust platform for the photocatalytic degradation and electrochemical sensing of pollutants

New J. Chem., 2024, 48,7111-7124
DOI: 10.1039/D4NJ00231H, Paper
Firdous Ahmad Ganaie, Zia ul-Haq, Arshid Bashir, Aaliya Qureashi, Irfan Nazir, Kaniz Fatima, Altaf Hussain Pandith, Mohsin Ahmad Bhat
We report the decoration of biochar with self-assembled SnS2 nanoflakes for methylene blue degradation and electrochemical sensing of Hg2+ and Pb2+ ions.
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Design and synthesis of core shells HZSM-5@MCM-41 with variable acidity and mesoporosity for lignin-catalyzed fast pyrolysis to prepare aromatics

New J. Chem., 2024, 48,7235-7243
DOI: 10.1039/D4NJ00530A, Paper
Yiwen Dai, Bin Guan, Xingxiang Wang, Jiaqi Liu, Zehua Huang, Bin Dai, Jichang Liu, Jiangbing Li
In this study, a uniform micro/mesoporous core–shell composite HZSM-@MCM-41 comprising zeolite was successfully prepared by coating mesoporous MCM-41 shells on nanosized ZSM-5 cores using a two-step hydrothermal method.
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Impact of Cr doping on the structural and optoelectronic properties of a CsPbIBr2 perovskite solar cell

New J. Chem., 2024, 48,7205-7212
DOI: 10.1039/D4NJ00681J, Paper
M. I. Khan, Ali Mujtaba, Saddam Hussain, Asif Hussain, Dalil Bulayis N AlResheedi, Zainab Mufarreh Elqahtani, El Sayed Yousef, Norah Alwadai
The Cr–CsPbIBr2 device showed enhanced performance, with increased grain size, reduced energy band gap, and elevated efficiency from 9.64% to 12.06%.
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Efficient elimination of Hg(II) from water bodies with acid-modified magnetic biomass spent tea leaves: conditional optimization and application

New J. Chem., 2024, 48,7413-7429
DOI: 10.1039/D4NJ00576G, Paper
Dingli Cheng, Yiwen Li, Xinyu Zheng, Yongfu Guo
To effectively enhance the resource utilization of biomass waste, a acid-modified magnetic biomass spent tea leaves (NiFe2O4/STLs) was prepared via the pyrolysis and co-precipitation methods and used to eliminate mercury (Hg(II)) from water bodies.
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Adsorption behavior of chloramphenicol on an activated carbon from pomelo peel using KHCO3 activator

New J. Chem., 2024, 48,7081-7091
DOI: 10.1039/D3NJ05838G, Paper
Haixia Li, Hai Zhu, Junqiang Qiu, Danning Zheng, Lifang Gao, Dan Zhou, Dan Xu
The pomelo peel-based activated carbon as a high-performance adsorbent for chloramphenicol is synthesized by KHCO3 activator through a solid pyrolysis method.
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Research progress of Co-based spinel oxide materials for direct methanol fuel cells

New J. Chem., 2024, 48,7148-7167
DOI: 10.1039/D3NJ05431D, Paper
Zhiyang Zhong, Qinghui Zhang, Yingying Zhu, Bingyu Chen, Siyan Xu, Tianyu Shen, Aijuan Xie, Shiping Luo
With decades of research, both the synthesis and applications of spinels have achieved greatly increased development. The preparation, regulation strategies, and their application in MOR of Co based spinels are reviewed in this paper.
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Ligand-free ultrasmall palladium nanoparticle catalysis for the Mizoroki–Heck reaction in aqueous micelles

New J. Chem., 2024, 48,7102-7110
DOI: 10.1039/D3NJ05715A, Paper
Xiaojun Luo, Siyuan Wu, Linxi Hou, Xin Ge
A simple and sustainable strategy is proposed to construct a nanoreactor by connecting micelles with in-situ prepared ultrasmall Pd NPs to efficiently catalyze the Mizoroki-Heck reaction.
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Self-assembled superstructures derived from suitably substituted phenanthro[9,10-d] imidazole-based Zn(II)/Cd(II) complexes for selective detection of acetone

New J. Chem., 2024, 48,7456-7468
DOI: 10.1039/D4NJ00450G, Paper
Mallayasamy Siva, Sheethal Sasi, Priya Rana, Raj Kumar Bera, Yuvaraj Sivalingam, Priyadip Das
Newly synthesized (L1)2M, (L2)2M, and (L3)2M (M = Zn(II)/Cd(II)) self-assembled into well-ordered superstructures and exhibited promising potential for developing a new class of sensor devices for human health monitoring and environmental safety measurements.
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Preparation of hydrogels with self-reinforced mechanical properties using ball-milled microcrystalline cellulose and regenerated cellulose from deep eutectic solvent

New J. Chem., 2024, 48,7405-7412
DOI: 10.1039/D4NJ00622D, Paper
Yi Zhang, Yingming Zhu, Kejing Wu, Yingying Liu, Houfang Lu, Bin Liang
Choline 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.
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Novel composite of ZnMoO4/Ni(OH)2 as an electrode material for enhanced performance in energy-storage applications

New J. Chem., 2024, 48,7362-7369
DOI: 10.1039/D4NJ00513A, Paper
Barani Kumar Duvaragan, Ganesan Shanmugam, Arif Mohamed Shahul Hameed, Vetrivel Ramalingam
The as-prepared composite of micro-flower structure of ZnMoO4 with Ni(OH)2 nano-flower were employed as electrode materials for supercapacitors.
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Design, synthesis, and biological evaluation of a 99mTc-labeled small-molecule tracer for PD-L1 imaging

New J. Chem., 2024, 48,7300-7307
DOI: 10.1039/D3NJ05843C, Paper
Chunxiong Lu, Dandan Zhu, Peng Zhou, Kangxia Yu, Yaling Liu, Hongyong Wang, Hao Wu, Jun Wu, Guoqing Han, Pei Zou
Illustration of [99mTc]Tc-SG2C-CBM for imaging PD-L1.
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Design and synthesis of few-layer molybdenum oxide selenide encapsulated in a 3D interconnected nitrogen-doped carbon anode toward high-performance sodium storage

New J. Chem., 2024, 48,7370-7378
DOI: 10.1039/D4NJ00389F, Paper
Yonghong Qin, Shahriman Zainal Abidin, Azhari Bin Md Hashim, Oskar Hasdinor Hassan, Xiaojun Zhao
Novel few-layered MoO3–MoSe2 encapsulated in a 3D NC skeleton is constructed to improve the electrochemical performances of SIBs.
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Investigating drug abuse in hair samples using the electrospun PEDOT–CNT nanostructure along with EA-IT-SPME

New J. Chem., 2024, 48,7277-7286
DOI: 10.1039/D4NJ00023D, Paper
Negar Sabahi Moosavi, Yadollah Yamini, Payam Osooli
Electrospinning, a simple and low-cost method, is one of the best ways to produce nanoscale porous adsorbents.
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Citrus sap-stabilized regulated cobalt ferricyanide efficiently enhanced electrocatalytic activity and durability for oxygen evolution

New J. Chem., 2024, 48,7070-7080
DOI: 10.1039/D4NJ00704B, Paper
Muthukumaran Sangamithirai, Venkatachalam Ashok, Arunagiri Gayathri, Murugan Vijayarangan, Jayaraman Jayabharathi
Citrus sap-stabilized RCoFe nanoplatelets were synthesized by simple co-precipitation, and are highly efficient and stable electrocatalysts for solar cell water splitting (1.56 V).
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Nanopolyhedral Zn/Fe-NC derived from bimetallic zeolitic imidazole frameworks as an efficient catalyst for the oxygen reduction reaction in an air-cathode microbial fuel cell

New J. Chem., 2024, 48,7092-7101
DOI: 10.1039/D3NJ05279F, Paper
Qianwu Wang, Jingzhao Lu, Songlin Liu, Boqu Yu, Bolong Liang
The synergistic effect of Zn, N and moderate Fe doping enhances the ORR performance. The maximum power density of the Zn/Fe-NC-0.5 MFC is 1954 ± 20 mW m−2.
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Persulfate promoted regioselective C-1 thiocyanation of imidazo[1,5-a]pyridines under visible light irradiation in water

New J. Chem., 2024, 48,7041-7044
DOI: 10.1039/D4NJ00327F, Communication
Pallavi Saha, Samarpita Das, Harish K. Indurthi, Rohit Kumar, Deepak K Sharma
A visible light-mediated, photocatalyst-free, persulfate-promoted approach has been explored for regioselective C-1 thiocyanation of imidazo[1,5-a]pyridines.
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