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Rationalizing polymorphism with local correlation-based methods: a case study of pnictogen molecular crystals

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03697B, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Ahmet Altun, Eduardo Schiavo, Michael Mehring, Stephan Schulz, Giovanni Bistoni, Alexander A. Auer
Combined Hartree–Fock plus London Dispersion (HFLD) and fragment-pairwise Local Energy Decomposition (fp-LED) enables computation of lattice energies, their breakdown into pairwise terms, and assessment of relative stability sources in polymorphs.
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Band alignment in CdS-α-Te van der Waals heterostructures for photocatalytic applications: Influence of biaxial strain and electric field

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03368J, Paper
Tejaswini G, Anjana E Sudheer , Muthu Vallinayagam, Matthias Posselt, Matthias Zschornak, Maniprakash S, D. Murali
We present a comprehensive theoretical analysis of the structural and electronic properties of a van der Waals heterostructure composed of CdS and α-Te single layers (SLs). The investigation includes an...
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Extraction mechanism of phenolic compounds by deep eutectic solvents: DFT and molecular dynamics studies

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Published On ::

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03453H, Paper
Lan Yi, Jinwen Wang, Jixing Liu, Hao Luo, Xiaoqin Wu, Wen-Ying Li
The mechanism of a deep eutectic solvent consisting of choline chloride and glycerol (ChCl/GLY) for extracting phenolic compounds from coal tar was theoretically studied using density functional theory and molecular...
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Identifying Winner-Takes-All Emergence in Random Nanowire Networks: an Inverse Problem

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03242J, Paper
Fábio Rangel Duarte, shardul mukim, Mauro Ferreira, Claudia Gomes da Rocha
Random nanowire networks (NWNs) are interconnects that enable the integration of nanoscopic building blocks (the nanowires) in a disorganized fashion, enabling the study of complex emergent phenomena in nanomaterials and...
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Breaking barriers: Display by neurodiverse artists at Salar Jung Museum in Hyderabad

By www.thehindu.com
Published On :: Tue, 22 Oct 2024 15:27:19 +0530

The Art Sanctuary presents a curated art show created by neurodiverse individuals, for the first time in Hyderabad


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Indie bands: The challenge of zeroing in on the right mix

By www.thehindu.com
Published On :: Tue, 12 Nov 2024 15:56:47 +0530

Indie musicians fuse genres and tap into social media to capture their audience, but still struggle to record and release an album


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The Importance of Title Tags: Tips and Tricks to Optimize for SEO

By webdesignerdepot.com
Published On :: Fri, 13 Sep 2024 05:30:00 +0000

When it comes to on-page SEO, there’s one element that plays a pivotal role in both search engine rankings and user engagement: the HTML title tag. Often overlooked, this small but mighty piece of code can have a significant impact on how your website is perceived by search engines like Google and by potential visitors browsing the search engine results pages.


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Empowering ultrathin polyamide membranes at the water–energy nexus: strategies, limitations, and future perspectives

By pubs.rsc.org
Published On ::

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00803G, Review Article
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Pulak Sarkar, Chenyue Wu, Zhe Yang, Chuyang Y. Tang
This review details the design and creation of ultrathin polyamide membranes with significant enhancement in water permeance along with the limitations and potential strategies to empower their efficacy in ionic and molecular separations.
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Radical reactions enabled by polyfluoroaryl fragments: photocatalysis and beyond

By pubs.rsc.org
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Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00889D, Review Article
Mikhail O. Zubkov, Alexander D. Dilman
The review summarizes advances in the radical chemistry of polyfluorinated arenes under photocatalytic conditions. The fluoroaryl fragment serves as enabling motif for the reaction design and efficient generation of reactive intermediates.
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Double-cavity cucurbiturils: synthesis, structures, properties, and applications

By pubs.rsc.org
Published On ::

Chem. Soc. Rev., 2024, 53,3536-3560
DOI: 10.1039/D3CS00961K, Review Article
Qing Li, Zhengwei Yu, Carl Redshaw, Xin Xiao, Zhu Tao
This review article presents the structures, properties, and the emerging applications of a subset of cucurbit[n]uril-type receptors that have two cavities.
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Emerging polymeric materials for treatment of oral diseases: design strategy towards a unique oral environment

By pubs.rsc.org
Published On ::

Chem. Soc. Rev., 2024, 53,3273-3301
DOI: 10.1039/D3CS01039B, Review Article
Open Access
Bo Jia, Beibei Zhang, Jianhua Li, Jinlong Qin, Yisheng Huang, Mingshu Huang, Yue Ming, Jingjing Jiang, Ran Chen, Yufen Xiao, Jianzhong Du
We highlight the recent progress and design strategies of polymeric materials with tailored functions to overcome the highly movable and wet, microbial and inflammatory environment in the oral cavity for treatment of oral diseases.
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Low oxidation state and hydrido group 2 complexes: synthesis and applications in the activation of gaseous substrates

By pubs.rsc.org
Published On ::

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D4CS00097H, Review Article
Matthew J. Evans, Cameron Jones
This review summarises advances in the chemistry of low-oxidation state and hydrido group 2 metal complexes, focussing on their use for the reductive activation of feed-stock gaseous small molecules, and their subsequent transformation into value added products.
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Construction of olefinic coordination polymer single crystal platforms: precise organic synthesis, in situ exploration of reaction mechanisms and beyond

By pubs.rsc.org
Published On ::

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS01050C, Review Article
Qiaoqiao Zhang, Yong Wang, Pierre Braunstein, Jian-Ping Lang
Olefinic coordination polymers were used as universal single crystal platforms for precise organic synthesis, in situ mechanism exploration and photochemical applications.
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Advances in morphology-controlled alumina and its supported Pd catalysts: synthesis and applications

By pubs.rsc.org
Published On ::

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00776F, Review Article
Yanpeng Yang, Chenglin Miao, Ruoyu Wang, Rongxin Zhang, Xiaoyu Li, Jieguang Wang, Xi Wang, Jiannian Yao
This review highlights the preparation and regulation strategies of alumina materials from different dimensions and summarizes the preparation, metal–support interaction, and application of Pd/Al2O3 catalysts on important industrial catalysis.
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SERS in 3D cell models: a powerful tool in cancer research

By pubs.rsc.org
Published On ::

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS01049J, Review Article
Open Access
Lara Troncoso-Afonso, Gail A. Vinnacombe-Willson, Clara García-Astrain, Luis M. Liz-Márzan
3D cancer models recapitulate the tumor microenvironment and serve as a platform to study cancer cell behavior, drug discovery and early diagnosis, which can be monitored chemically with subcellular resolution in real time, via SERS.
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Self-indicating polymers: a pathway to intelligent materials

By pubs.rsc.org
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Chem. Soc. Rev., 2024, 53,4045-4085
DOI: 10.1039/D3CS00431G, Review Article
Mobina Bayat, Hanieh Mardani, Hossein Roghani-Mamaqani, Richard Hoogenboom
Self-indicating polymers undergo detectable variations in response to stimuli. Important mechanisms of self-indication are aggregation, phase transition, covalent and non-covalent bond cleavage, isomerization, charge transfer, and energy transfer.
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Degradable biomedical elastomers: paving the future of tissue repair and regenerative medicine

By pubs.rsc.org
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Chem. Soc. Rev., 2024, 53,4086-4153
DOI: 10.1039/D3CS00923H, Review Article
Ben Jia, Heyuan Huang, Zhicheng Dong, Xiaoyang Ren, Yanyan Lu, Wenzhi Wang, Shaowen Zhou, Xin Zhao, Baolin Guo
This review critically analyzes degradable biomedical elastomers, focusing on their degradation, synthesis, microstructure, and role in tissue repair. It guides experts in balancing degradation with tissue repair for improved applications.
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Progress and perspectives on iron-based electrode materials for alkali metal-ion batteries: a critical review

By pubs.rsc.org
Published On ::

Chem. Soc. Rev., 2024, 53,4154-4229
DOI: 10.1039/D3CS00819C, Review Article
Junzhe Li, Chao Wang, Rui Wang, Chaofeng Zhang, Guanjie Li, Kenneth Davey, Shilin Zhang, Zaiping Guo
This review critically evaluates recent advances in iron-based electrode materials and applications in alkali metal ion batteries, covering chemical synthesis, structural design, and modification strategies, with insights into future directions.
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INTERVIEW | India needs to do well in the first three matches in Paris: Herman Kruis

By www.thehindu.com
Published On :: Wed, 24 Jul 2024 00:19:05 +0530

The Dutchman believes that although Indian hockey, in the last eight years, has taken a very big step forward, the bigger need is to develop coaches at the grassroots level so the basics are taught right; the High Performance Director also stresses on the need for better infrastructure


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Paris Olympics: Yves du Manoir — living over a century

By www.thehindu.com
Published On :: Sat, 27 Jul 2024 21:39:44 +0530

It predated hockey’s Games debut and after 100 years, it will incidentally host the same sport; Harmanpreet sees this as motivation and wants to make it all the more memorable by winning gold


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Paris Olympics: Harmanpreet's late strike hands India 1-1 draw against Argentina

By www.thehindu.com
Published On :: Mon, 29 Jul 2024 18:16:19 +0530

Lucas Martinez gave Argentina the lead in the 22nd minute before Harmanpreet converted India's 10th and last penalty corner to pick up a crucial point from the game.


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Paris Olympics: Harmanpreet’s brace enables India to overcome Ireland challenge

By www.thehindu.com
Published On :: Tue, 30 Jul 2024 19:04:53 +0530

With two wins and a draw, India has gathered seven points from three matches and has almost made it to the quarterfinals.


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Paris Olympics: Men’s hockey team peaking at right time, faces Great Britain in quarterfinals

By www.thehindu.com
Published On :: Sat, 03 Aug 2024 21:17:49 +0530

Harmanpreet Singh-led outfit has lifted its game steadily in the Olympics and is likely to throw a different challenge against Great Britain


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Paris Olympics: Sreejesh walks off into the sunset in glorious style

By www.thehindu.com
Published On :: Thu, 08 Aug 2024 22:21:50 +0530

The Indian team was successful in its ‘win it for Sreejesh’ campaign to make the stalwart’s last dance a memorable one before carrying him on their shoulders like a victorious warrior.


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Paris Olympics: Bronze medal is important for better future of Indian hockey, says Dilip Tirkey

By www.thehindu.com
Published On :: Fri, 09 Aug 2024 21:49:37 +0530

For its rich history and the folklore stuff Indian hockey has provided for 96 years in the Olympics, it is not surprising when the countrymen react emotionally to an Olympic high.


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Implement no detention policy till Class V in schools: panel

By www.thehindu.com
Published On :: Sat, 28 May 2016 19:46:13 +0530

‘Hold examinations from Class VI onwards’


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Fund thesis: AI is the X-factor 

By www.thehindubusinessline.com
Published On :: Sun, 19 May 2024 21:01:00 +0530

Why VC firm Good Capital wants to be an early investor in AI-powered businesses


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SaaS: The clouds with the silver lining

By www.thehindubusinessline.com
Published On :: Sun, 02 Jun 2024 20:51:00 +0530

How software-as-a-service thrives in India even amid a downturn in the country’s start-up ecosystem


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Synthesis of heteroleptic bis-phosphine bis-NHC iron (0) complexes: a strategy to enhance small molecule activation

By pubs.rsc.org
Published On ::

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC05463F, Communication
Open Access
Christian M. Andre, Nathaniel K. Szymczak
We report low-valent iron complexes containing bis-NHC and bis-phosphine donor ligands that coordinate and strongly activate N2 and CO.
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Alkenylation of unactivated alkanes: synthesis of Z-alkenes via dual Co-TBADT catalysis

By pubs.rsc.org
Published On ::

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC04651J, Communication
Vetrivelan Murugesan, Anagha Syam, Guru Vigknesh Anantharaj, Ramesh Rasappan
Hydroalkylation of terminal alkynes using unactivated alkanes under dual Co-TBADT catalysts is reported. Our cobalt-HAT catalysis achieves the desired Z alkene with excellent regio- and diastereoselectivity via C–H activation.
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Direct alkene functionalization via photocatalytic hydrogen atom transfer from C(sp3)–H compounds: a route to pharmaceutically important molecules

By pubs.rsc.org
Published On ::

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC05026F, Highlight
Hangqian Fan, Yuxin Fang, Jingbo Yu
Direct functionalization of alkenes with C(sp3)–H substrates offers unique opportunities for the rapid construction of pharmaceuticals and natural products.
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Expedient (3+3)-annulation of carbonyl ylides with azaoxyallyl cations: formal access to oxa-benzo[c]azepin-3-ones

By pubs.rsc.org
Published On ::

Chem. Commun., 2024, 60,13368-13371
DOI: 10.1039/D4CC04946B, Communication
Kshitiz Verma, Hemanga Bhattacharyya, Sharajit Saha, Tharmalingam Punniyamurthy
Cascade C–C/C–N bond formation of carbonyl ylides with azaoxyallyl cations generated in situ using Rh-catalysis has been accomplished in the presence of a base at room temperature.
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Enhancing the performance of ionic conductivity for solid-state electrolytes: an effective strategy of injecting lithium ions within anionic metal–organic frameworks

By pubs.rsc.org
Published On ::

Chem. Commun., 2024, 60,13416-13419
DOI: 10.1039/D4CC04515G, Communication
Lu Shi, Xin Wang, Zhiliang Liu
An ionotropic MOF (Li+[Cu-BTC]) with lithium ions in the pores of the lattice was synthesized, which displays outstanding lithium ionic conducting properties over a wide temperature range.
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Bioinspired hydrogels: polymeric designs towards artificial photosynthesis

By pubs.rsc.org
Published On ::

Chem. Commun., 2024, 60,13314-13324
DOI: 10.1039/D4CC04033C, Feature Article
Open Access
Reina Hagiwara, Ryo Yoshida, Kosuke Okeyoshi
This Feature Article outlines the design of polymer networks for water splitting induced by visible light to develop artificial chloroplasts. The network serves as a mediator for photoinduced electron transfer among precisely organised molecules.
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Palladium catalyzed C(sp3)-H alkylation of 8-methylquinolines with aziridines: access to functionalized γ-quinolinylpropylamines

By pubs.rsc.org
Published On ::

Chem. Commun., 2024, Accepted Manuscript
DOI: 10.1039/D4CC05275G, Communication
Anita Sahoo, Tripti Paul, Shubhajit Basak, Tharmalingam Punniyamurthy
Palladium-catalyzed directed site-selective C(sp3)-H alkylation of 8-methylquinolines has been accomplished using aziridine as an alkylating source via a sequential C-H and C-N bond activation. Site selectivity, funtional group tolerance and...
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Copper nanoclusters: emerging photoredox catalysts for organic bond formations

By pubs.rsc.org
Published On ::

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC04774E, Feature Article
Open Access
Arunachalam Sagadevan, Kathiravan Murugesan, Osman M. Bakr, Magnus Rueping
In this feature article, we provide an overview of the photocatalytic capabilities of copper-based nanoclusters for organic bond-forming reactions.
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Sponsoring dependencies: The next step in open source sustainability

By humanwhocodes.com
Published On :: Tue, 14 Jun 2022 00:00:00 +0000

When the JavaScript Standard Style (StandardJS) project1 decided to show ads during installation, the backlash was swift and harsh. The project is an opinionated JavaScript style guide, formatter, and linter all in one, and it was also the first npm project to try and raise money by inserting an ad in the command line.2 The...


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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

By pubs.rsc.org
Published On ::

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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From byproducts to NLO-active dyes: catalyst-free transfer hydrogenation in the modular synthesis of merocyanines

By pubs.rsc.org
Published On ::

New J. Chem., 2024, Advance Article
DOI: 10.1039/D4NJ00820K, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Jie Zou, Yi Pan, Di Zhang, Jie Zhang, Weilong Chen, Hongyan Sun, Kai-Chung Lau, Jingdong Luo
Direct transfer hydrogenation from a strong electron donor to highly polarizable hemicyanines was discovered in the synthesis of push–pull chromophores. The reaction mechanism and experimental results were elucidated using DFT calculations.
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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

By pubs.rsc.org
Published On ::

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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Efficient elimination of Hg(II) from water bodies with acid-modified magnetic biomass spent tea leaves: conditional optimization and application

By pubs.rsc.org
Published On ::

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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Magnesium(II) complexes supported by indole- and pyrrole-containing Schiff-base ligands: syntheses, structures, and applications as precatalysts in the hydroboration of nitriles and alkynes

By pubs.rsc.org
Published On ::

New J. Chem., 2024, 48,7125-7133
DOI: 10.1039/D4NJ00492B, Paper
Mengxiang Wu, Ling Chen, Xiaohan Yang, Yahong Li
Five magnesium compounds were synthesized. They are active precatalysts for the hydroboration of nitriles and alkynes. The catalytic reactions feature mild reaction conditions, excellent functional group tolerance, and high yields.
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Depolymerization mechanism of MgO on a silicate microstructure under different CaO contents: a theoretical and experimental study

By pubs.rsc.org
Published On ::

New J. Chem., 2024, 48,7480-7488
DOI: 10.1039/D4NJ00454J, Paper
Maierhaba Abudoureheman, Lanzhen He, Fangru Ma, Bo Wei, Jianjiang Wang, Quan Zhu, Hong Yao
The mechanism of the effect of MgO on the microstructure depolymerization of Zhundong coal ash under the condition of different CaO contents was studied using molecular dynamics simulation and experimental methods.
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Rhodium-catalysed homo-coupling of terminal alkynes: divergent synthesis of bioactive 1,3-diynes and conjugated enediynes

By pubs.rsc.org
Published On ::

New J. Chem., 2024, 48,7517-7523
DOI: 10.1039/D4NJ00366G, Paper
Yijie Xiao, Lijie Lv, Nanxuan Luo, Peirui Zhao, Yao Chen, Zhangshun Luo, Houhua Yin, Yi He, Shenyou Nie
C(sp)–C(sp) cross-coupling of terminal alkynes represents a robust tool for building biologically active 1,3-diynes although confronted with huge challenges regarding selectivity control.
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Copper(II) complexes of sterically hindered phenolic Schiff bases: synthesis, characterization, interaction with biomolecules, and antioxidant and antimicrobial activity

By pubs.rsc.org
Published On ::

New J. Chem., 2024, 48,7134-7147
DOI: 10.1039/D4NJ00430B, Paper
Iveta S. Turomsha, Maxim Y. Gvozdev, Nikolai P. Osipovich, Viktoryia A. Staravoitava, Dmitriy I. Shiman, Natalia V. Loginova
Phenolic Schiff bases and their Cu(II) complexes have been synthesized and characterized by physicochemical methods. The complexes exhibit low cell toxicity and high antioxidant and antibacterial activity, as evidenced by molecular docking studies.
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Oxazoline amino acid bioconjugates: one-pot synthesis and analysis of supramolecular interactions

By pubs.rsc.org
Published On ::

New J. Chem., 2024, Advance Article
DOI: 10.1039/D4NJ00995A, Paper
Marija Bakija, Berislav Perić, Srećko I. Kirin
Oxazoline amino acid bioconjugates were synthesized; the relative stability of a supramolecular dimer of a tris-derivative was investigated using mean absolute error values (MAE), derived from 1H NMR experiments and DFT calculations.
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Facile synthesis of spiro-pyrazolone-tetrahydrofurans/pyrans: ipso-cyclization of arylidene pyrazolones with haloalcohols

By pubs.rsc.org
Published On ::

New J. Chem., 2024, Advance Article
DOI: 10.1039/D4NJ00447G, Paper
Kavyashree Kuppayya Gond, Mahagundappa Rachappa Maddani
Facile synthesis of spiro-pyrazolone-tetrahydrofurans & pyrans by base-mediated cascade ipso-cyclization of haloalcohols & arylidine pyrazolones is realised. Features include brief reaction time, practicality, good yields and mild reaction conditions.
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Sulfonic groups modified carbon nanotubes: the decorative strategy for enhancing the performance of lithium-sulfur batteries

By pubs.rsc.org
Published On ::

New J. Chem., 2024, Accepted Manuscript
DOI: 10.1039/D4NJ00927D, Communication
Chensong Yang, Yakun Tang, Yue Zhang, Xingyan Zeng, Mengyao Dai, Lang Liu
Porous carbon nanotubes can not only provide a large surface area for anchoring sulfur and restraining polysulfides, but also provide continuous conductive networks to facilitate ion transport in lithium-sulfur batteries...
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Updates to the Google Photos APIs: Picker API launch and Library API changes

By developers.googleblog.com
Published On ::

The new Picker API enables secure photo selection, while the Library API will focus on managing photos and videos uploaded by your application.


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Vizag Reads: A silent book-reading community in Visakhapatnam

By www.thehindu.com
Published On :: Fri, 23 Jun 2023 12:21:46 +0530

Vizag Reads, a quiet reading community, meets every Sunday at VMRDA Central Park. It is the Visakhapatnam chapter of Cubbon Reads in Bengaluru, an initiative that has turned into a worldwide silent reading movement with more than 30 chapters across India and around 15 internationally


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