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A theoretical investigation on the OER and ORR activity of graphene-based TM–N3 and TM–N2X (X = B, C, O, P) single atom catalysts by density functional theory calculations

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03779K, Paper
Jiaxiang Wu, Erjun Kan, Cheng Zhan
Promising ORR/OER single atom catalysts have been designed in the form of TM–N2X via DFT simulation.
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Unveiling the potential of aluminum-decorated 3D phosphorus graphdiyne as a catalyst for N2O reduction

Phys. Chem. Chem. Phys., 2024, 26,27677-27683
DOI: 10.1039/D4CP02686A, Paper
Shehzad Ahmed, Adnan Ali Khan, Danish Khan, Awais Ghani, Rashid Ahmad, Tian Xiaoqing, Imran Muhammad
This study reveals the exceptional reactivity and efficiency of 3D-Al/PGDYN catalysts for the reduction of N2O and CO with minimal energy barriers.
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Performance of functionalized graphene oxide with organic radical scavengers in proton exchange membranes

Phys. Chem. Chem. Phys., 2024, 26,27817-27828
DOI: 10.1039/D4CP03151B, Paper
Yu Hu, Jiaxing Wang, Shuai Wang, Yuan Feng
A diazonium salt reaction is used to prepare benzoic acid-functionalized graphene oxide as a bi-functional filler for a Nafion membrane, and the corresponding composite membrane has improved chemical durability and proton conductivity.
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Exploring the valleytronic, optical, and piezoelectric properties of Janus MoBXY2 (X = N, P; Y = S, Se, Te) monolayers for multifunctional applications

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03793F, Paper
Luogang Xie, Lingli Wang, YanDong Ma, Hongyan Lu, Yang Yang
Unveiling novel Janus MoBXY2 monolayers with unique valleytronic, optical, and piezoelectric properties for multifunctional applications.
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Unveiling distinct bonding patterns in noble gas hydrides via interference energy analysis

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP04028G, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Lucas Araujo, Marco A. C. Nascimento, Thiago M. Cardozo, Felipe Fantuzzi
SCGVB calculations show that in noble gas hydride ions NgH+ (Ng = He–Ar), energy well formation is driven by quantum interference. At equilibrium bond lengths, HeH+ and ArH+ exhibit covalent Ng+–H bonds, while NeH+ possesses a dative Ne → H+ bond.
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Self-Healing in Dielectric Capacitors: a Universal Method to Computationally Rate Newly Introduced Energy Storage Designs

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03988B, Paper
Nadezhda Andreeva, Vitaly V. Chaban
Metalized-film dielectric capacitors provide lump portions of energy on demand. While the capacities of various capacitor designs are comparable in magnitude, their stabilities make a difference. Dielectric breakdowns – micro-discharges...
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Structural Distortion Driven Polaronic Transport and Table-like Magnetocaloric Properties in Polycrystalline Tb0.7Sr0.3MnO3 compound

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03760J, Paper
Dipak Mazumdar, I. Das, Kalipada Das
This 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...
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Deciphering nonlinear optical properties in functionalized hexaphyrins via explainable machine learning

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03303E, Paper
Eline Desmedt, Michiel Jacobs, Mercedes Alonso, Freija De Vleeschouwer
The 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.
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Magnetic field enhanced discharge and water activation of atmospheric pressure plasma jet: effect of assistance region and underlying physico-chemical mechanism

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03938F, Paper
Xiongfeng Zhou, Bin Chen, Hua Liao, Kun Liu
Magnetic field-assistance holds the promise of becoming a new or complementary approach to enhance the efficiency of atmospheric pressure plasma jet (APPJ), but there is currently a lack of research...
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Uniaxial Tensile Strain Impact on 1T-NbS2 Monolayers as Cathode Material for Lithium-Sulfur Batteries

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03156C, Paper
Shanling Ren, Xiaocong Tan, Xin Huang, zhihong yang, Yunhui Wang
In this work, we report our study on asymmetrical Janus TiSSe monolayers as cathode materials for lithium-sulfur batteries by first-principles calculations, encompassing adsorption, catalytic, and conductive properties. The results indicate...
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Extraction mechanism of phenolic compounds by deep eutectic solvents: DFT and molecular dynamics studies

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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Hyrox races launch in India with first event scheduled for 2025 in Mumbai

Hyrox, the world series of indoor hybrid fitness racing, launched in India on October 17 this year. The first race is scheduled for May 3, 2025, in Mumbai




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Unfolding the beauty of origami

Have you ever found a piece of paper and folded it into something beautiful like a flower or an aeroplane? If so, then you dabbled into the art of paper folding called Origami. From simple cranes to creative geometric stuff, origami is more than paper folding; it combines art, culture and science. Let’s unfold everything about origami!




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Breaking barriers: Display by neurodiverse artists at Salar Jung Museum in Hyderabad

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




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Old Mahabalipuram Road, a late-night food haven for the young and old




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Hyderabad’s physician-musician Dr Bunty has composed for 100 Telugu serials

As a new serial Abhinandana airs on Gemini, Dr Bunty talks about navigating dual vocations




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A documentary, new launches mark Hindustan Trading Company’s 50th anniversary

Hindustan Trading Company turns 50 this week with new products, and a documentary on late founder PN Venketakrishnan



  • Life & Style

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How Jodhpur RIFF has shrunk the music world

The annual festival held at Mehrangarh Fort presents music beyond classifications and divides.




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Chennai | Catch Aladdin live as Union Christian School brings the magic to Museum Theatre

Get ready to be swept away on a magical journey as the timeless tale of Aladdin comes to life on stage




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Check out Amritsar’s experimental Asian diner with sushi and omakase counters — Shiso




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Chennai’s House of Thinai launches travelling exhibition linking Madras checks and generative art technology

Alongside championing jamakalam and Lambadi embroidery on furniture, House of Thinai’s latest initiative links Madras checks and generative art technology



  • Life & Style

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How Studio Saar’s The Third Space in Udaipur spotlights the power of community 

Drawing from Udaipur’s traditional havelis, The Third Space in Udaipur aims at being a space for locals to engage in a range of workshops and activities



  • Life & Style

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World Kindness Day celebration brings community art to Chennai

Chennai celebrates kindness through a 20-feet-wide canvas decorated and painted over three days by more than 1,200 people A celebration of kindness brings Chennai together through community art, shared traditions and meaningful gestures



  • Life & Style

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Eeshaan Kashyap for Sarita Handa | In the mood for ghungroo

Musical anklets, traditional blooms and an old textile motif are reimagined in this Eeshaan Kashyap for Sarita Handa collection



  • Homes and gardens

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Understanding the encumbrance certificate

All the details of any transaction on the property will be listed in it. It is important for you to get this certificate if you plan to buy the property or take a home loan, says Preenand P.



  • Q & A

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PIX: Arjun Rampal Hits 50!

'Went for a white party where the host turns up in green.'




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House hunting madness

As a single, working girl living far from home I, tired of the unscrupulous landlord of my paying guest accommodation (guest! Right! Sigh…), decided to spread my wings and taste life all on my own…in an apartment all to myself! But if only wishes were horses…




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Sounding out swarms

Swarms of midges exhibit many of the unusual characteristics of collective behaviour. Jennifer Ouellette meets one physicist who studies them with sound




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Building a firm foundation in vacuum technology

Sponsored article: One company's evolution from a small component manufacturer to a major supplier of precision vacuum equipment highlights the importance of expert knowledge for winning customer trust




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Unlocking the potential of metal ligand cooperation for enantioselective transformations

Chem. Soc. Rev., 2024, 53,3216-3223
DOI: 10.1039/D3CS00998J, Viewpoint
Open Access
Tizian-Frank Ramspoth, Johanan Kootstra, Syuzanna R. Harutyunyan
Metal–ligand cooperation, (MLC) is a versatile catalysis concept. Herein, we discuss the historical context, mechanisms, and applications, suggesting exploring MLC for enantioselective transformations beyond (de)hydrogenative processes.
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Recent advances in Rh(I)-catalyzed enantioselective C–H functionalization

Chem. Soc. Rev., 2024, 53,3457-3484
DOI: 10.1039/D3CS00762F, Review Article
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Yue Zhang, Jing-Jing Zhang, Lujun Lou, Ruofan Lin, Nicolai Cramer, Shou-Guo Wang, Zhen Chen
This review aims to provide the most comprehensive and up-to-date summary of recent advances in Rh(I)-catalyzed enantioselective C−H functionalization highlighting diverse reaction development, chiral ligand design and mechanistic investigation.
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Emerging polymeric materials for treatment of oral diseases: design strategy towards a unique oral environment

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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Visible photons as ideal reagents for the activation of coloured organic compounds

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS01129A, Review Article
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Lorenzo Di Terlizzi, Luca Nicchio, Stefano Protti, Maurizio Fagnoni
In search for the perfect wave(length). This review is dedicated to recent efforts in the development of visible light driven photochemical strategies occurring in coloured organic compounds.
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DNA nanostructures for exploring cell–cell communication

Chem. Soc. Rev., 2024, 53,4020-4044
DOI: 10.1039/D3CS00944K, Review Article
Ya Wang, Yamin Xiong, Kangqi Shi, Clement Yaw Effah, Lulu Song, Leiliang He, Jianbo Liu
This review is dedicated to offering a new perspective on using DNA nanostructures to explore the progress of cell–cell communication.
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On the fundamentals of quantum rate theory and the long-range electron transport in respiratory chains

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00662J, Tutorial Review
Paulo Roberto Bueno
The quantum rate concept v = E/h = c*/L implies relativistic electrodynamics, permitting the transport of electrons in long-range paths of length L and explaining the respiration mechanism if a suitable Boltzmannian statistical setting of E is applied.
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A day to remember for Arjun Rao & Satish Rajagopal




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Bull runs, a Mercedes farewell tour, driver churn: Formula One storylines to keep an eye on

Racing fans will have to wait until next year to savour the tasty prospect of Lewis Hamilton turning out for Ferrari, but that doesn’t mean 2024 is merely the lull before the storm




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Uncertainty surrounds MotoGP Bharat




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Unfazed by fire in McLaren’s facility, Norris edges Verstappen for pole at Spanish GP

Lando Norris has snatched pole position from Max Verstappen during qualifying for the Spanish Grand Prix




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F1: Lando Norris takes Hungary pole in McLaren front row lockout

Lando Norris leads Oscar Piastri in McLaren qualifying one-two; Verstappen comes third




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MOTORSPORTS | Young Indian racers excited for Formula 4 Indian championship




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Indian Racing Festival | Chennai dazzles under lights with action-packed races

The on-track drama was exciting, and barring a minor incident during the first Indian Racing League race, the event passed off without hiccups.




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A unique approach to nurturing Indian motorsport engineers — the L.I.M.E. way

United Motorsports Academy — founded by former Red Bull engineer Sangodkar, and Rane — provides a two-week course to qualify for an internship in the IRL and F4 series as part of a scholarship called Launchpad for Indian Motorsports Engineers; students learn about the basics and intricacies of the sport which gives them an opening into the world of fast-paced action




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Andrea Kimi Antonelli: the wunderkind who sparked Mercedes’ leap of faith

The German team’s decision to replace the Ferrari-bound Lewis Hamilton with an 18-year-old rookie next season has generated considerable excitement in Formula One. Although the Italian has dominated the junior categories, the step up will be unlike anything he has experienced




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At the brand new Madras International Karting Arena, drive on the track that Mika Hakkinen, Narain Karthikeyan, and Karun Chandhok raced on

At the brand new Madras International Karting Arena, drive on the track that Mika Hakkinen, Narain Karthikeyan, and Karun Chandhok raced on The 1.2 kilometre track is India’s first karting circuit built to FIA-CIK (Commission Internationale de Karting) specifications



  • Life & Style

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Verstappen made to complete a day of community service for swearing

Say what




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Ajith Kumar announces his own racing team; Fabian Duffieux onboard as its official racing driver

The new team is set to participate in various international racing series, starting with the competitive 24H European series in the Porche 992 GT3 cup category




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Mercedes Benz launches the new E-Class LWB business sedan

Mercedes-Benz India has launched the much-anticipated all-new E-Class Long Wheelbase Known for its impeccable blend of luxury, technology, and comfort, the E-Class remains the most successful luxury sedan in India, cementing its legacy as the longest-running production car in the Indian market since its introduction in 1995.




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Honda Motorcycle and Scooter India unveils India’s first 300cc flex-fuel bike 

Honda Motorcycle &and Scooter India has launched the new CB300F Flex-Fuel, marking a notable step towards environmentally friendly mobility solutions in India. The motorcycle is India’s first 300cc flex-fuel vehicle and aligns with the country’s broader goals of promoting greener technologies. 




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Paris Olympics 2024: This opportunity motivates me to work..., says Sanjay ahead of debut

India will commence their Paris 2024 Olympics campaign on July 27, when they take on New Zealand in their first pool B match