ali

Utilizing solid-state nanopore sensing for high-efficiency and precise targeted localization in antiviral drug development

Analyst, 2024, 149,5313-5319
DOI: 10.1039/D4AN00946K, Paper
Wei Xu, Lichun Zou, Haiyan Wang, Changhui Xu, Qinyang Fan, Jingjie Sha
The efficient identification and validation of drug targets are paramount in drug discovery and development.
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ali

A simple spectrogram model for high-accuracy spectral calibration of VIPA spectrometers

Analyst, 2024, 149,5455-5462
DOI: 10.1039/D4AN00965G, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Hao Zhou, Weixiong Zhao, Weihua Cui, Bingxuan Lv, Bo Fang, Nana Yang, Guangfeng Xiang, Weijun Zhang, Lunhua Deng, Weidong Chen
A simple five-parameters spectrogram model for the VIPA spectrometer frequency calibration is developed, which has the advantages of high accuracy, simple setup and easy-to-solve.
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Liquid saliva-based Raman spectroscopy device with on-board machine learning detects COVID-19 infection in real-time

Analyst, 2024, 149,5535-5545
DOI: 10.1039/D4AN00729H, Paper
Open Access
Katherine J. I. Ember, Nassim Ksantini, Frédérick Dallaire, Guillaume Sheehy, Trang Tran, Mathieu Dehaes, Madeleine Durand, Dominique Trudel, Frédéric Leblond
Raman spectroscopy and machine learning is used in combination to detect COVID-19 positive saliva in liquid form.
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Electrochemical Sensing of Sodium ions present in Bovine Serum using 4-tert Butylcalix[4]arene as Receptor

Analyst, 2024, Accepted Manuscript
DOI: 10.1039/D4AN01297F, Paper
Adrian Ebenazer Paul, Gaurav Gaur, Abdullah Alswieleh, Jerry J. Wu, Sambandam Anandan
The concentration of sodium ions can cause severe imbalances (high pressure on blood vessels, swelling of the muscular tissues, and misfunctioning of the whole nervous system) to the system in...
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ali

Exploring gunshot residue detection in fingerprints by functionalized particle-coupled matrix-assisted laser desorption/ionization mass spectrometry

Analyst, 2024, Advance Article
DOI: 10.1039/D4AN01260G, Paper
Sunil S. Adav, Yan Wen Crystal Tan, Choon Teck Low, Song Wei Loo, Ridhwan Yusoff, Archana Gautam, Yuk Lin Yong, Chiew Yung Yang, Chin Chin Lim, Kee Woei Ng
In firearm forensic investigations, detecting gunshot residue (GSR) is crucial for linking firearms to suspects and determining firing distance for forensic reconstruction.
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ali

In silico validation of allosteric inhibitors targeting Zika virus NS2B–NS3 protease

Phys. Chem. Chem. Phys., 2024, 26,27684-27693
DOI: 10.1039/D4CP02867H, Paper
Yeng-Tseng Wang, Yuan-Chin Hsieh, Tin-Yu Wu
The Zika virus (ZIKV), a member of the Flaviviridae family, poses a major threat to human health because of the lack of effective antiviral drugs.
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ali

Simulated conformality of atomic layer deposition in lateral channels: the impact of the Knudsen number on the saturation profile characteristics

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP00131A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Christine Gonsalves, Jorge A. Velasco, Jihong Yim, Jänis Järvilehto, Ville Vuorinen, Riikka L. Puurunen
Systematic analysis of saturation profile characteristics allowed development of an extended slope method that relates the slope of the adsorption front to the sticking coefficient for any Knudsen number.
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ali

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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ali

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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ali

20-electron exohedral alkaline-earth-metallofullerenes M(C60)3 (M = Ca, Sr, Ba)

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03404J, Paper
Feiyang Huang, Jian Zhou, Tao Yang
Electron counting rules are powerful for determination of chemically stable complexes for various elemental groups. While the 18-electron rule has been established for transition metals, recent experiments have discovered that...
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ali

Density scaling and isodynes in glycerol-water mixtures

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP02231A, Paper
David B. Noirat, Bernhard Frick, Bo Jakobsen, Markus Appel, Kristine Niss
This paper presents dielectric and neutron spectroscopy data on two different glycerol-water mixtures at elevated pressures. Glycerol-water liquid mixtures have a high concentration of hydrogen bonds which usually is expected...
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ali

Insight into the potential of M–NbS2 (M = Pd, Ti and V) monolayers as anode materials for alkali ion (Li/Na/K) batteries

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03744H, Paper
Meixia Xiao, Shuling Xu, Haiyang Song, Zhifei Sun, Jiaying Bi, Beibei Xiao
First-principles calculations were conducted to explore the effects of Pd, Ti and V doping on the performance of NbS2 monolayers as electrode materials for alkali ion batteries.
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ali

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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ali

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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ali

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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ali

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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ali

Band alignment in CdS-α-Te van der Waals heterostructures for photocatalytic applications: Influence of biaxial strain and electric field

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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ali

Annealing approach to form a nanotube from graphdiyne ribbon: A theoretical prediction

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03573A, Paper
Bo Song, Kun Cai, Jiao Shi, Qinghua Qin
A precisely controllable heat treatment process is critical for nanofabrication. We developed a two-step method to fabricate a graphdiyne nanotube (GNT) through heat treatment in an argon environment. Initially, we...
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ali

Anna Samuel’s hyper reality cakes come in the form of biryanis and kappa-meen curry

Anna’s cakes are customised to suit client’s tastes and each is a piece of edible art




ali

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




ali

Sanjeev Abhyankar’s Deepavali concert in Hyderabad

The musical concert at 6am will have a combination of classical and devotional songs




ali

Thoughtfully curated Deepavali hamper guide for Visakhapatnam

These Visakhapatnam-based enterprises have curated sustainable Deepavali hampers spreading festive joy with handmade gifts



  • Life & Style

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Handmade and hand-painted diyas for Deepavali

Meet these women whose handcrafted and hand-painted diyas will light up homes this Deepavali



  • Life & Style

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Planning to order bakshanams for Deepavali? Chennai’s caterers have you covered

This Deepavali, Chennai’s caterers are turning wedding halls into massive festival kitchens, complete with free snacks and courier collection centres. We drop in for adirasam and details




ali

Dress up tangerines for Diwali

Red and white combinations are big this season, say the founders of Iris Lane as they share tablescaping hacks for Diwali



  • Homes and gardens

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The 2024 Diwali home edit

Amp up the festive spirit with taash inspired cushions, Parsi Gara linen, and golden cloth chandeliers



  • Homes and gardens

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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




ali

Indian contemporary art on show at Lalit Kala Akademi in Chennai

From bright expressionism to figurative sculptures, diverse work of five Indian contemporary artists populate Lalit Kala Akademi




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Cyrus Broacha decodes Deepavali at Mumbai’s Malabar Hill

Everyone and their mother puts up a Deepavali special during this festive season. Our columnist, however, is determined to stand out



  • Life & Style

ali

Intracellular microbial rhodopsin-based optogenetics to control metabolism and cell signaling

Chem. Soc. Rev., 2024, 53,3327-3349
DOI: 10.1039/D3CS00699A, Review Article
Anastasiia D. Vlasova, Siarhei M. Bukhalovich, Diana F. Bagaeva, Aleksandra P. Polyakova, Nikolay S. Ilyinsky, Semen V. Nesterov, Fedor M. Tsybrov, Andrey O. Bogorodskiy, Egor V. Zinovev, Anatolii E. Mikhailov, Alexey V. Vlasov, Alexander I. Kuklin, Valentin I. Borshchevskiy, Ernst Bamberg, Vladimir N. Uversky, Valentin I. Gordeliy
Organelle optogenetics is an approach to control cell physiology by targeted expression of microbial rhodopsins in membranes of subcellular organelles.
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ali

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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Progress and perspectives on iron-based electrode materials for alkali metal-ion batteries: a critical review

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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ali

Ferrari buoyed by pace after Australian GP practice

Leclerc's team mate Carlos Sainz was third quickest in FP2 on his return to racing two weeks after appendicitis surgery




ali

Australian GP qualifying | Verstappen takes pole position; Carlos Sainz also in front row

Verstappen has won both races to start the season in Bahrain and Saudi Arabia




ali

Australia to hold 2025 F1 season opener instead of Bahrain due to Ramadan

The 24-race season will commence on March 16 in Melbourne and end on Dec. 7 in Abu Dhabi as Formula One celebrates the 75th anniversary of its world championship.




ali

Bagnaia capitalises on Martin crash in Germany to take championship lead




ali

Leclerc qualifies on pole for the Azerbaijan GP while title challenger Norris 17th

Charles Leclerc has qualified on pole position for the Azerbaijan Grand Prix




ali

Indian F2 driver Kush Maini survives scary crash in Baku, penalised post race

The rear of Maini's car was totally destroyed by the impact of the crash and fortunately, he came out of it unscathed




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From being hapless victim of a TV sting to Olympic medallist: Lalit Upadhyay's journey to stardom

Indian men's hockey team striker Lalit Upadhyay has worked hard to rebuild his career and considers all the setbacks as blessings in disguise.




ali

India beats Australia in men’s hockey; first win in an Olympics since 1972

Goalkeeper P.R. Sreejesh stood between the Australian players and goal post like a pillar.




ali

The players who turned a billion dreams into reality in a sizzling Paris campaign

India clinched the bronze for the second consecutive time.




ali

Salima Tete named India captain for women’s Asian Champions Trophy

Navneet Kaur will serve as Tete's deputy. India enter the competition with high expectations, having clinched the title at last year's edition in Ranchi.




ali

Dalit girl back in school after The Hindu report




ali

Take selfies to keep Dollu Kunitha alive




ali

Grounded : a novel / Aisha Saeed, Huda Al-Marashi, Jamilah Thompkins-Bigelow, S.K. Ali

Saeed, Aisha, author




ali

Glaciers are alive / Debbie S. Miller ; illustrated by Jon Van Zyle

Miller, Debbie S., author




ali

What prevents a business from scaling sustainably?

Why a headcount spike cannot be confused with organisational growth




ali

Scaling up from local to global market

How Jungle Ventures scouts for local market opportunities with potential for cross-border expansion




ali

The synthesis of specifically isotope labelled fluorotryptophan and its use in mammalian cell-based protein expression for 19F-NMR applications

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC04789C, Communication
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Giorgia Toscano, Martina Rosati, Letizia Barbieri, Katharina Maier, Lucia Banci, Enrico Luchinat, Robert Konrat, Roman J. Lichtenecker
Combining multistep organic synthesis with mammalian cell based protein overexpression leads to isolated 13C–19F spin systems in tryptophan side chains, which represent ideal sensors to probe protein interaction and dynamics using NMR spectroscopy.
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ali

Separation of Rare Earth Elements and Nickel Harnessing Electrochemistry and Reactive CO2 Capture and Mineralization

Chem. Commun., 2024, Accepted Manuscript
DOI: 10.1039/D4CC04632C, Communication
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Akanksha Srivastava, Prarabdh Jain, Greeshma Gadikota, Prince Ochonma, Christopher Noe, Tianhe Yin
The aim is to probe the chemical mechanisms underlying the use of multifunctional solvents to simultaneously capture and convert CO2 into insoluble Rare Earth Element (REE)-carbonates, while forming soluble complexes...
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