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Ballistic transport in sub-10 nm monolayer InAs transistors for high-performance applications

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03789H, Paper
Tianruo Xie, Yuliang Mao
The modelling of double gate MOSFETs of monolayer InAsH2 is shown in (a). The corresponding transfer characteristics are shown for (b) n-type and (c) p-type, in which various doping concentrations are chosen.
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Self-Healing in Dielectric Capacitors: a Universal Method to Computationally Rate Newly Introduced Energy Storage Designs

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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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High Chern number quantum anomalous Hall effect in monolayer Co3X3SSe (X = Sn, Pb) kagomes

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03625E, Paper
Xiang Yin, Li Deng, Fei Wang, Yanzhao Wu, Junwei Tong, Xianmin Zhang
Two-dimensional stable kagome ferromagnets Co3Sn3SSe and Co3Pb3SSe can realize the QAHE with a high Chern number of |C| = 3, and present intriguing possibilities for advancing intrinsic high Chern number QAH devices.
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Structural Distortion Driven Polaronic Transport and Table-like Magnetocaloric Properties in Polycrystalline Tb0.7Sr0.3MnO3 compound

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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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Electronic Relaxation Pathways in Thio-Acridone and Thio-Coumarin: Two Heavy-Atom-Free Photosensitizers Absorbing Visible Light

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03720K, Paper
Open Access
Chris Acquah, Sean J. Hoehn, Sarah E. Krul, Steffen Jockusch, Shudan Yang, Sourav Kanti Seth, Eric Lee, Han Xiao, Carlos E. Crespo-Hernández
Heavy-atom-free photosensitizers (HAF-PSs) have emerged as a new class of photosensitizers aiming to broaden their applicability and versatility across various fields of the photodynamic therapy of cancers. The strategy involves...
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Intermolecular Hydrogen Bonding Delineates Stability of Non-canonical Adenine Base Pairs: A First-Principles Study

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP02875A, Paper
Nicholas Adu-Effah, Nabanita Saikia
Non-canonical nucleobase pairs differ from canonical Watson-Crick (WC) pairs in their hydrogen bonding patterns. This study uses density functional theory with empirical dispersion correction to examine the stability and electronic...
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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

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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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Translational diffusion, molecular brightness, and energy transfer analysis of mEGFP-linker-mScarlet–I crowding biosensor using fluorescence correlation spectroscopy

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03850A, Paper
Sarah A. Mersch, Clint McCue, Alexandros Aristidou, Erin D. Sheets, Arnold J. Boersma, Ahmed A. Heikal
Fluorescence correlation spectroscopy (FCS) is used for molecular brightness, Förster resonance energy transfer (FRET), protein–protein interactions, diffusion, and size analysis of mEGFP-linker-mScarlet–I constructs in crowded environment.
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Investigating Ni nanoparticles on CeO2 for methane dissociation: a comparative study of theoretical calculations and experimental insights

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP01324G, Paper
Takaya Fujisaki, Yuta Tsuji, Phuc Hoan Tu, Tin Chanh Duc Doan, David S. Rivera Rocabado, Aleksandar Tsekov Staykov, Keiji Yashiro, Yusuke Shiratori
CeO2 supported with Ni nanoparticles has emerged as a promising catalyst for enhancing the efficiency of dry reforming of methane (DRM) reaction.
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Intermolecular interaction potential maps from energy decomposition for interpreting reactivity and intermolecular interactions

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03237C, Paper
Amin Kiani, Wentong Zhou, Lawrence M. Wolf
The development and application of intermolecular interaction potential maps to rationalize a range of interactions at the DFT level using suitable probes is described.
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Rationalizing polymorphism with local correlation-based methods: a case study of pnictogen molecular crystals

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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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Simulation study of the conformation and dynamics of substrate-supported ring and linear polymer films

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02794A, Paper
Jianhua Huang, Hongzhu Ji, Jin Zhang, Zhunpeng Wang
Ring polymers in substrate-supported films exhibit stronger adsorbability, less deformation, and similar dynamics suppression compared to linear polymers.
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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

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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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Radiolytic degradation of selective actinide extractants from the bis-1,2,4-triazine family in cyclohexanone solutions

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02623C, Paper
Adrian Sulich, Jan Grodkowski, Krzysztof Bobrowski
Absorption spectra of transients derived from bis-1,2,4-triazine ligands in cyclohexanone solutions mimicking the extraction system studied by pulse radiolysis. The addition of benzophenone and saturation by O2 protect ligands from radiation damage.
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Improved perovskite crystallization by antisolvent engineering in tin-perovskite photovoltaics

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02655A, Paper
Xin Zhang, Yu Liu, Xinyao Chen, Chunqian Zhang, Jigang Wang, Jin Cheng, Junming Li
By adding an appropriate proportion of DMS to the anti-solvent, the DMSO remaining in the tin-based perovskite films can be effectively extracted, resulting in films with better crystallography, and the devices have lower trap densities.
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Deciphering nonlinear optical properties in functionalized hexaphyrins via explainable machine learning

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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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Correlating Negative Thermal Expansion and Thermal Conductivity in Two-dimensional Carbon-based Materials

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03776F, Paper
Soumya Mondal, Ayan Datta
Negative thermal expansion (NTE) is a fascinating phenomenon where certain materials contract upon heating. The phonon transport properties of two-dimensional carbon-based allotropes are poorly understood in terms of their NTE...
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Band alignment in CdS-α-Te van der Waals heterostructures for photocatalytic applications: Influence of biaxial strain and electric field

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

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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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Magnetic field enhanced discharge and water activation of atmospheric pressure plasma jet: effect of assistance region and underlying physico-chemical mechanism

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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

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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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Structure and dynamics of aqueous VOSO4 solutions in conventional flow through cell design: a molecular dynamics simulation study

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02934H, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Anwesa Karmakar
A theoretical model has been proposed to study the structure and dynamics of aqueous vanadyl sulfate (VOSO4) solution used in the conventional flow (CF) through cell design operating under varying thermodynamic conditions.
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Extraction mechanism of phenolic compounds by deep eutectic solvents: DFT and molecular dynamics studies

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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

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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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Curiosity shop in the present

By www.thehindu.com
Published On :: Fri, 18 Oct 2024 15:55:41 +0530

With a fusion of vintage and sustainable decor, Rare Lily opens in RA Puram 


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How climate change has helped vineyards in Britain thrive

By www.thehindu.com
Published On :: Fri, 18 Oct 2024 16:07:43 +0530

Discover the rise of English wines, from picturesque vineyards to award-winning bottles, amidst a changing climate and growing acclaim


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OMA: luxury restored

By www.thehindu.com
Published On :: Fri, 18 Oct 2024 16:08:27 +0530

The high-end home and living store opens in a century-old building in Kolkata


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Disney’s new cruise set to sail in Singapore has Marvel and Pixar worlds onboard

By www.thehindu.com
Published On :: Fri, 18 Oct 2024 16:39:32 +0530

Disney Cruise Line’s first ship in Southeast Asia, Disney Adventure, will sail in Singapore from December 2025. Bookings for the same will be open from December 10, 2024


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For Cyrus Broacha, choosing a therapist is same as choosing a shampoo

By www.thehindu.com
Published On :: Fri, 18 Oct 2024 17:02:40 +0530

He goes for the cheapest and closest one


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

By www.thehindu.com
Published On :: Fri, 18 Oct 2024 17:35:12 +0530

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

By www.thehindu.com
Published On :: Sun, 20 Oct 2024 09:00:00 +0530

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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Riyadh Season 2024: As part of cultural diplomacy, Saudi Arabia celebrates Indian diversity in mega tourism event

By www.thehindu.com
Published On :: Mon, 21 Oct 2024 21:01:33 +0530

The Indian diaspora in Saudi Arabia has grown over the years and with 2.4 million expat workers it has the second largest number of foreign workers in Saudi Arabia


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

By www.thehindu.com
Published On :: Tue, 22 Oct 2024 15:19:57 +0530

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


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

By www.thehindu.com
Published On :: Tue, 22 Oct 2024 22:53:14 +0530


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Bengaluru in shades of grey, green and blue

By www.thehindu.com
Published On :: Wed, 23 Oct 2024 09:00:00 +0530

Jagdish Krishnaswamy, who is working on building a long-term urban ecological observatory in Bengaluru, says that blue, green, and grey infrastructure can be integrated to sustain urban biodiversity


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

By www.thehindu.com
Published On :: Wed, 23 Oct 2024 14:50:47 +0530

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

By www.thehindu.com
Published On :: Wed, 23 Oct 2024 17:46:35 +0530

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


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Say ‘I do’ at these off-beat wedding venues like vineyards, trains, and museums

By www.thehindu.com
Published On :: Wed, 23 Oct 2024 18:16:56 +0530

From heritage mansions to sunny beaches, we find examples of unique locations where you can tie the knot


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Chennai | Memories and mothers are the centre of this exhibition-performance by Nimi Ravindran

By www.thehindu.com
Published On :: Thu, 24 Oct 2024 07:56:48 +0530

Nimi Ravindran decides to open her Pandora’s box to mediate on memories and mothers at this exhibition-performance 


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Sanjeev Abhyankar’s Deepavali concert in Hyderabad

By www.thehindu.com
Published On :: Thu, 24 Oct 2024 13:02:40 +0530

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


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French artist Charles Foussard brings his mural art to Hyderabad

By www.thehindu.com
Published On :: Thu, 24 Oct 2024 13:56:16 +0530

Painted as part of the fourth edition of the Wall Art Festival, Charles Foussard’s mural explores the interconnectedness between humans and the Universe


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Thoughtfully curated Deepavali hamper guide for Visakhapatnam

By www.thehindu.com
Published On :: Thu, 24 Oct 2024 16:04:28 +0530

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


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Handmade and hand-painted diyas for Deepavali

By www.thehindu.com
Published On :: Thu, 24 Oct 2024 22:05:04 +0530

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


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Children across India to fold origami paper cranes in memory of Sadako Sasaki

By www.thehindu.com
Published On :: Thu, 24 Oct 2024 22:08:10 +0530

The Cuckoo Movement for Children and the Peace of Paper studio invite children to fold origami paper cranes in memory of Sadako Sasaki, whose death anniversary falls on October 25


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Singer Dana Razik and her family feature in an original musical production, Rooh-E-Mardem

By www.thehindu.com
Published On :: Thu, 24 Oct 2024 22:11:06 +0530

Dana Razik and her family unite for an original music video Rooh-E-Mardem


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The grand Indian royal hotel

By www.thehindu.com
Published On :: Fri, 25 Oct 2024 14:37:08 +0530

In a digital-driven tourism landscape, young nobles are turning to short format storytelling, domestic travellers, and IPs such as music festivals to revitalise royal-owned heritage properties


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

By www.thehindu.com
Published On :: Fri, 25 Oct 2024 14:56:39 +0530

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


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Festive decor trends highlight contemporary aesthetics and craftsmanship

By www.thehindu.com
Published On :: Fri, 25 Oct 2024 15:25:57 +0530

Curating a home today goes beyond conventional decor. It is about telling a story through accents, blending nostalgia with contemporary aesthetics, and celebrating craftsmanship


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

By www.thehindu.com
Published On :: Fri, 25 Oct 2024 15:36:25 +0530

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


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