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Prediction of high-temperature superconductors at ambient pressure with diamond-like structures: B2CX (X = N, P)

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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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Morphology optimization via pre-aggregation and miscibility matching in PM6:L8-BO ternary organic solar cells

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03206C, Paper
Chuyue Wei, Junwei Zhang, Jing Deng, Xiangyan Yang, Jiahui Luo, Zixiao Xu, Lin Zhang, Shuaishuai Yuan, Weihua Zhou
Pre-aggregation and miscibility matching accounting for morphology optimization in ternary organic solar cells based on a PM6:L8-BO system.
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Insight into the potential of M–NbS2 (M = Pd, Ti and V) monolayers as anode materials for alkali ion (Li/Na/K) batteries

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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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A hydrogen passivation strategy for the electrocatalytic chlorine evolution reaction on metal–organic frameworks: a theoretical insight

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03153A, Paper
Jiake Fan, Lei Yang, Hui Li, Zijian Sun, Mengyun Mei, Weihua Zhu
The chlorine evolution reaction (CER) is a crucial solution for treating chlorine-containing wastewater, a type of wastewater generated during the chemical production process.
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Investigation on the combustion mechanism for NF3/H2 in DF/HF chemical lasers: a new perspective based on deep potential molecular dynamics simulations

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03014A, Paper
Yinhua Ma, Dongmei Mu, Meiheng Lv, Nan Wang, Huaxin Liu, Fangjian Shang, Jianyong Liu
Combustion-driven deuterium fluoride/hydrogen fluoride (DF/HF) lasers are a crucial type of chemical lasers.
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Photofragmentation and fragment analysis; Coriolis interactions in excited states of CH3

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03292F, Paper
Meng-Xu Jiang, Ágúst Kvaran
Formation, energetics and fragmentations relevant to the methyl radical, with main emphasis on dramatic effects of Coriolis interaction within its excited states.
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Lattice thermal conductivity reduction in Ca3AlSb3 and Ca5Al2Sb6 by manipulating the covalent tetrahedral chain

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03574G, Paper
Chi Zhang, Wenya Zhai, Jingyu Li, Jianbo Zhu, Zengfu Ou, Lanwei Li, Peng-Fei Liu, Xiaobing Liu, Yuli Yan, Yongsheng Zhang
Exploring the origins of low thermal conductivity in Ca–Al–Sb compounds reveals structural interactions that enhance phonon scattering. Strategies involve substituting heavier atoms to disrupt covalent chains, thereby reducing thermal conductivity.
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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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A Comprehensive Guide for Accurate Conformational Energies of Microsolvated Li+ Clusters with Organic Carbonates

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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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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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Theoretical Insights into the Vibrational Spectra and Chemical Bonding of Ln(III) Complexes with a Tripodal N4O3 Ligand Along the Lanthanide Series

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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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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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The local atomic distribution in tetragonal PZT

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03354J, Paper
Jun-Yu Niu, zengzhe Xi, Chong Li
Expanding on the comprehensive research conducted by previous scholars. Herein, to elucidate the intrinsic piezoelectricity of tetragonal Pb(Zr1-xTix)O3 (PZT), we focus on the local atomic distribution which was neglected for...
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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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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

By pubs.rsc.org
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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

By pubs.rsc.org
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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

By pubs.rsc.org
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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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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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Breaking the Brownian Barrier: Models and Manifestations of Molecular Diffusion in Complex Fluids

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP01813C, Perspective
H. Srinivasan, Veerendra Kumar Sharma, Subhankur Mitra
Over a century ago, Einstein formulated a precise mathematical model for describing Brownian motion. While this model adequately explains the diffusion of micron-sized particles in fluids, its limitations become apparent...
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Extraction mechanism of phenolic compounds by deep eutectic solvents: DFT and molecular dynamics studies

By pubs.rsc.org
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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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A walk down the queer side of Varanasi | Debashish Paul’s first solo exhibition

By www.thehindu.com
Published On :: Fri, 18 Oct 2024 15:22:48 +0530

The artist explores his identity, and highlights self-doubt, desire and societal dissonance through performance images, sketches and sculptures


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

By www.thehindu.com
Published On :: Thu, 24 Oct 2024 13:17:16 +0530

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

By www.thehindu.com
Published On :: Wed, 30 Oct 2024 08:48:25 +0530

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


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Musician Jassie Gift on his two-decade-long career, his latest collaboration ‘Thakthom’ and more 

By www.thehindu.com
Published On :: Wed, 30 Oct 2024 14:40:26 +0530

The Afro hip-hop song ‘Thakthom’ is a collaboration with Ireland-based Malayali musicians and influencers Reyan and Melvin


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Why Generation Now must know Charles Correa

By www.thehindu.com
Published On :: Fri, 01 Nov 2024 13:03:42 +0530

Architect Charles Correa’s work, his larger social vision, and his commitment to a modern India with housing is always relevant


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

By www.thehindu.com
Published On :: Fri, 01 Nov 2024 15:17:24 +0530

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


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World Kindness Day celebration brings community art to Chennai

By www.thehindu.com
Published On :: Wed, 06 Nov 2024 16:13:41 +0530

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


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Owner’s associations

By www.thehindu.com
Published On :: Fri, 31 Oct 2014 19:30:29 +0530

Your property-related legal queries answered by S.C. RAGHURAM, Partner, RANK Associates, a Chennai-based law firm


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Owner’s Association rights

By www.thehindu.com
Published On :: Fri, 14 Nov 2014 16:01:07 +0530


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It’s fixed: floating rate is the better option

By www.thehindu.com
Published On :: Fri, 19 Dec 2014 20:07:20 +0530

Study the pros and cons well before choosing your home loan. By Balaji Rao


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Applying for a succession certificate

By www.thehindu.com
Published On :: Fri, 24 Apr 2015 16:54:28 +0530

Your property-related legal queries answered by S.C. RAGHURAM, Partner, RANK Associates, a Chennai-based law firm


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Reconstruction of shared property

By www.thehindu.com
Published On :: Fri, 16 Oct 2015 14:54:56 +0530

Your property-related legal queries answered by S.C. RAGHURAM, Partner, RANK Associates, a Chennai-based law firm


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PIX: Palak-Mithoon's Wedding Reception

By www.rediff.com
Published On :: Mon, 07 Nov 2022 14:29:08 +0530

While the wedding was an intimate affair featuring only family and close friends, the couple hosted a grand reception for industry folk.


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High triboelectrification and charge collection efficiency of direct current triboelectric nanogenerator achieved by tri-synergistic enhancement strategy

By pubs.rsc.org
Published On ::

Energy Environ. Sci., 2024, Accepted Manuscript
DOI: 10.1039/D4EE03784G, Paper
Shuyan Xu, Jian Wang, Chuncai Shan, Kaixian Li, Huiyuan Wu, Gui Li, Shaoke Fu, Qionghua Zhao, Yi Xi, Chenguo Hu
Direct current triboelectric nanogenerator (DC-TENG) utilized air-breakdown effect to collect triboelectrification charges from dielectric tribo-layers, providing a new type of mechanical energy harvesting mode for TENGs, which has demonstrated its...
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Building a firm foundation in vacuum technology

By physicsworld.com
Published On :: 2018-02-13T09:37:41Z

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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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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