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First-principles study on the lithiation process of amorphous SiO anode for Li-ion batteries with Bayesian optimization

Phys. Chem. Chem. Phys., 2024, 26,27561-27566
DOI: 10.1039/D4CP02533D, Paper
Ryoya Shintaku, Tomoyuki Tamura, Shogo Nogami, Masayuki Karasuyama, Takakazu Hirose
Bayesian optimization allows theoretical investigation of the lithiation process of amorphous SiO anode materials for lithium (Li) ion batteries (LIBs).
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Impact of valley degeneracy on the thermoelectric properties of zig-zag graphene nanoribbons with staggered sublattice potentials and transverse electric fields

Phys. Chem. Chem. Phys., 2024, 26,27591-27601
DOI: 10.1039/D4CP03178D, Paper
David M. T. Kuo
This study investigates the band inversion of flat bands in zig-zag graphene nanoribbons (ZGNRs) using a tight-binding model.
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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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Molten salt synthesized Tb3+, Pr3+ or Dy3+ single doped CaTa4O11 with persistent luminescence

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03989K, Paper
Yuhan Fan, Yongze Cao, Meiling Li, Sai Xu, Yichao Wang, Xizhen Zhang, Jinsu Zhang, B. J. Chen
A series of Tb3+, Pr3+ and Dy3+ monodoped CaTa4O11(CTO) persistent luminescence (PersL) phosphors have been successfully synthesized by molten salt method with KCl flux. The PersL color is green and...
The content of this RSS Feed (c) The Royal Society of Chemistry




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DFT rationalization of the mechanism and selectivity in a gold-catalyzed oxidative cyclization of diynones with alcohols

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP01700E, Paper
Guowei Yan, Ji Ma, Simeng Qi, Alexander M. Kirillov, Lizi Yang, Ran Fang
The mechanism, regioselectivity, and chemoselectivity in a gold-catalyzed oxidative cyclization of diynones with alcohols to give furan-3-carboxylate derivatives were explored by density functional theory (DFT).
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Prediction of high-temperature superconductors at ambient pressure with diamond-like structures: B2CX (X = N, P)

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03755C, Paper
Yi Wan, Ying-Jie Chen, Shu-Xiang Qiao, Kai-Yue Jiang, Guo-Hua Liu, Na Jiao, Ping Zhang, Hong-Yan Lu
We predict B2CX (X = N, P) are standard phonon-mediated superconductors with Tc = 44.3–46.1 K, higher than most diamond-like superconductors. Coupling between metallic σ electrons and softened E phonons contributes greatly to their superconductivity.
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A Comprehensive Guide for Accurate Conformational Energies of Microsolvated Li+ Clusters with Organic Carbonates

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03487B, Paper
Arseniy A. Otlyotov, Andrey Moshchenkov, Timofey P. Rozov, Anna A. Tuma, Alexander S. Ryzhako, Yury Minenkov
Organic carbonates and their mixtures are frequently used in electrolyte solutions in lithium-ion batteries. Rationalization and tuning of the related Li+ solvation processes are rooted in the proper identification of...
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Theoretical Insights into the Vibrational Spectra and Chemical Bonding of Ln(III) Complexes with a Tripodal N4O3 Ligand Along the Lanthanide Series

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03677H, Paper
Francielle C Machado, Mateus M Quintano, Carlos Vital dos Santos Junior, Albano Carneiro Neto, Elfi Kraka, Ricardo Luiz Longo, Renaldo Tenorio Moura Jr.
{This study provides new theoretical insights into the vibrational spectra of Ln(III) complexes, along the lanthanide series by utilizing the LModeAGen protocol and integrating cutting-edge topological ideas. It provides a...
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Multi-scale study on the electrochemical behavior and corrosion mechanism of 5083 aluminum alloy with different microstructures in a NaCl environment

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03380A, Paper
Zhijie Dai, Zhengbing Xiao, Dahong Zhao, Sunhang Xiao, Yuanchun Huang, Qingsong Dai
Multi-scale study on the electrochemical behavior and corrosion mechanism of 5083 aluminum alloy with different microstructures in a NaCl environment.
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Rationalizing polymorphism with local correlation-based methods: a case study of pnictogen molecular crystals

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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Deciphering the spectroscopic and thermodynamic aspects of binding of biologically important antioxidants with the alkali induced state of human serum albumin

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03636K, Paper
Anjali Maheshwari, Nand Kishore
Protein–ligand interactions are crucial for developing and identifying novel therapeutic targets.
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A composite of pineapple leaf-derived porous carbon integrated with ZnCo-MOF for high-performance supercapacitors

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02882A, Paper
Xiaoxiao Ma, Yunfan Bai, Shuangli Chen, Zhixian He, Pingping Wu, Yabing Qi, Sijing Zhang
Pineapple leaf-derived biochar (PLB) served as a carrier for ZnCo-MOF in the preparation of ZnCo-MOF@PLB-800. The porous structure of PLB reduced ZnCo-MOF aggregation, enhancing electron transfer and the conductivity of the electrode material.
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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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Check out Amritsar’s experimental Asian diner with sushi and omakase counters — Shiso




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Sula Vineyards celebrates 25 years with new Merlot and a focus on sustainability

As Nashik’s Sula Vineyards celebrates 25 years with the launch of a merlot, the winery is eager to explore the evolving Indian wine market



  • Life & Style

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Thiruvananthapuram is set for Deepavali with handmade lanterns, and hampers with festive treats

Home cooks and craftspersons in Thiruvananthapuram have a rich spread of goodies and artefacts for Deepavali




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The Lab in Goa spotlights cocktails with stories and local culture

Tucked into a new boutique hotel, Amaraanth, The Lab is Goa’s latest cocktail address. Try red amaraanth, a local curry and sarsaparilla in cocktails with meaningful backstories that spotlight the local culture




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Correlating concerted cations with oxygen redox in rechargeable batteries

Chem. Soc. Rev., 2024, 53,3561-3578
DOI: 10.1039/D3CS00550J, Review Article
Shiqi Wang, Lifan Wang, David Sandoval, Tongchao Liu, Chun Zhan, Khalil Amine
This review underscores the critical importance of oxygen redox and elucidates the precise commonalities of cations in regulating oxygen redox.
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Engineered two-dimensional nanomaterials based diagnostics integrated with internet of medical things (IoMT) for COVID-19

Chem. Soc. Rev., 2024, 53,3774-3828
DOI: 10.1039/D3CS00719G, Review Article
Mohd. Abubakar Sadique, Shalu Yadav, Raju Khan, Avanish K. Srivastava
Engineered 2D nanomaterials-based smartphone-assisted detection approaches integrated with IoMT, focusing on reliable, sensitive, and rapid diagnostics for COVID-19.
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Recent advances in the chemistry of isolable carbene analogues with group 13–15 elements

Chem. Soc. Rev., 2024, 53,3896-3951
DOI: 10.1039/D3CS00784G, Review Article
Mian He, Chaopeng Hu, Rui Wei, Xin-Feng Wang, Liu Leo Liu
This review provides an overview of main group carbene analogues, covering recent advancements, synthesis strategies, and the diverse reactivity of elements in groups 13–15 based on their structural characteristics.
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F1 champion Sebastian Vettel gets back behind the wheel with Porsche to test a Le Mans car

Four-time Formula 1 champion Sebastian Vettel is getting back behind the wheel




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Carlos Sainz — the smooth operator with a hard edge

The 29-year-old returned from emergency appendix surgery to win the Australian GP, remaining the only driver outside Red Bull to triumph since 2022. Out of contract at the end of the season, the Spaniard’s analytical approach and aggressive driving style are set to attract top suitors




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Hamilton ends win drought with record ninth British victory

Mercedes driver’s last win before Silverstone was in Saudi Arabia on Dec. 5, 2021, and Sunday was a record-extending 104th of his career




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Indian racing festival 2024 hits Chennai with Formula 4 and India’s first night race

Experience the thrill of high-octane racing as the Indian Racing Festival 2024 revs up Chennai 




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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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Paris Olympics hockey: Stern New Zealand test awaits India as it aims to begin campaign with a win

Harmanpreet’s men, who chose to skip the opening ceremony to concentrate on the match at the Yves-du-Manoir Stadium, will be vying to improve their medal colour in Paris




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Sreejesh’s father swells with pride watching his last hurrah ending in Olympic glory

At that time, it cost around ₹10,000, which was a big sum for an ordinary farmer like me. But I did what I had to and bought him the kit, says P.V. Raveendran, father of goalkeeper and two-time Olympic medallist P.R. Sreejesh




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P.R. Sreejesh: Man with lightning reflexes

The former Indian hockey team goalkeeper, who has hung up his boots after an illustrious career, takes over as the junior men’s team coach on October 1




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With a new coach and captain, Japan hockey hopes to get back to winning ways




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Karthi’s brace helps Secretariat share honours with Odisha

In the second match of the day, former champion BPCL edged out Hockey Unit of Tamil Nadu 2-1




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Odisha impresses with win over NCOE; IOC drubs Central Secretariat




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Railways enters semifinals with a hard-fought win over BPCL




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IOC draws with NCOE; Railways thrashes TN

With four of its key players suffering from viral fever, IOC wasn’t keen to push them, and it reflected in the way the team performed on the field




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Sreejesh withdraws from the HIL player auction to focus on coaching and mentorship instead

In an exclusive interaction with The Hindu, Sreejesh confirms that he had written to Hockey India indicating his desire to step away from the field and groom the next generation of players.




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More options with IB, IGCSE

These curricula prepare students for a university experience at home and abroad.




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How to spacewalk : step-by-step with shuttle astronauts / created by Kathryn D. Sullivan, the first American woman to walk in space, and Michael J. Rosen ; illustrated with images from NASA and drawings by Michael J. Rosen

Sullivan, Kathy, 1951- author




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Mae and Gerty and the matter with matter / by Elaine Vickers ; illustrated by Erica Salcedo

Vickers, Elaine, author




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Selling 3G with 2G mindset

Old world systems hamper the 3G user experience



  • Thomas K Thomas

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Mind over matter : hard-won battles on the road to hope / Jordin Tootoo with Stephen Brunt

Tootoo, Jordin, 1983- author




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Dogtown / Katherine Applegate and Gennifer Choldenko ; with illustrations by Wallace West

Applegate, Katherine, author




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Poems to fall in love with / chosen and illustrated by Chris Riddell




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Can you hear the plants speak? / Nicholas Hummingbird with Julia Wasson ; illustrations by Madelyn Goodnight

Hummingbird, Nicholas, author




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Electricity / Victoria M. Williams ; illustrated by Miguel Bustos ; with expert advice from Thomas Banyard

Williams, Victoria (Science writer), author




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An app with a taste for Indian languages 

Language Curry offers digital means to achieve multilingual proficiency




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Cool venture! Sunglasses with upcycled style quotient

Pune-based Without crafts eyewear from recycled plastic waste




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Twinning climate tech with profits

Avaana Capital looks for problem solvers with a differentiated approach




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A road inspector with AI prowess

HanuAI uses artificial intelligence to detect and record defects on major and minor roads




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Sex-tech: Mixing pleasure with business

Set to hit $2.09 billion by 2030, the booming sexual wellness industry in India is proving irresistible to fund houses 




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What’s experience got to do with starting up?

How important is work experience before venturing into entrepreneurship?




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SaaS: The clouds with the silver lining

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