x Structural insights into carboxylic-acid based DES across H-bond donor ratios: impact of CL&Pol refinement By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27486-27497DOI: 10.1039/D4CP03233K, PaperJon Zubeltzu, Elixabete RezabalImproved force field parameters refine H-bond network and long-range structure in carboxylic-acid-based deep eutectic solvents.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x 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 By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03779K, PaperJiaxiang Wu, Erjun Kan, Cheng ZhanPromising ORR/OER single atom catalysts have been designed in the form of TM–N2X via DFT simulation.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Mixed quantum/classical theory for rotationally inelastic scattering of identical collision partners revised By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27567-27582DOI: 10.1039/D4CP02806F, PaperD. Bostan, B. Mandal, D. BabikovWhen the tested system is artificially forced to follow the same collision path in indistinguishable and distinguishable treatments, all the differences between the results of the two treatments disappear.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Experimental and simulation study of reverse micelles formed by aerosol-OT and water in non-polar solvents By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27772-27782DOI: 10.1039/D4CP03389B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Angie Mat'usová, Georgina Moody, Peter J. Dowding, Julian Eastoe, Philip J. CampSmall-angle neutron scattering and molecular dynamics simulations are used to characterise aerosol-OT reverse micelles. Simulations capture spontaneous self-assembly, compare favourably with experiments, and give microscopic information.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Effects of oxidizer concentration and abrasive type on interfacial bonding and material removal in 4H-SiC polishing processes By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27791-27806DOI: 10.1039/D4CP03544E, PaperYuqi Zhou, Kezhong Xu, Yuhan Gao, Ziniu Yu, Fulong ZhuTwo different modes of material removal are defined based on the difference in the mode of atom removal, i.e., mechanical removal and removal associated with interfacial bonding.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Performance of functionalized graphene oxide with organic radical scavengers in proton exchange membranes By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27817-27828DOI: 10.1039/D4CP03151B, PaperYu Hu, Jiaxing Wang, Shuai Wang, Yuan FengA 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Exploring the valleytronic, optical, and piezoelectric properties of Janus MoBXY2 (X = N, P; Y = S, Se, Te) monolayers for multifunctional applications By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03793F, PaperLuogang Xie, Lingli Wang, YanDong Ma, Hongyan Lu, Yang YangUnveiling novel Janus MoBXY2 monolayers with unique valleytronic, optical, and piezoelectric properties for multifunctional applications.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x A combination of experimental and theoretical methods in evaluating triazole derivatives' mild steel corrosion inhibition ability in an acidic solution By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03537B, PaperNgo Hong Cat Van, Nguyen Quang Trung, Pham Dinh Tu Tai, Pham Cam Nam, Dinh Quy HuongThe introduction of many nitrogen heteroatoms into inhibitor molecules improves corrosion inhibition efficiency.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x DFT rationalization of the mechanism and selectivity in a gold-catalyzed oxidative cyclization of diynones with alcohols By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP01700E, PaperGuowei Yan, Ji Ma, Simeng Qi, Alexander M. Kirillov, Lizi Yang, Ran FangThe 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).To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Insight into physico-chemical properties of oxalatoborate-based ionic liquids through combined experimental-theoretical characterization By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP02296C, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Matteo Palluzzi, Giorgia Mannucci, Akiko Tsurumaki, Matteo Busato, Maria Assunta Navarra, Paola D’AngeloAn anion–anion attraction was inferred from the thermal behavior of oxalate-borate ionic liquids and confirmed through computational methods.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Exploring the electrochemical properties and lithium insertion mechanisms in akaganeite (β-FeOOH) – a combined DFT/experimental study By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP02947J, PaperPaulo Roberto Garcês Gonçalves, Heitor Avelino De Abreu, Luciano Andrey Montoro, Gabriela Cordeiro Silva, Angela de Mello Ferreira, Hélio Anderson DuarteUnveiling the unique charge/discharge characteristics of akaganeite offers valuable insights into electron transfer mechanisms through experimental and DFT calculations.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Effects of oxide platforms on the dynamics and reduction characteristics of hydrogen spillover By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03093A, PaperKazuki Shun, Akihito Fujimoto, Kohsuke Mori, Hiromi YamashitaThe interparticle hydrogen spillover can be facilitated over TiO2 and WO3 as a consequence of the interfacial diffusion of H+ and e− pairs, while the e− diffusion coupled with H+ is inhibited on MgO and CeO2.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Effects of surface oxygen vacancy on CO2 adsorption and its activation towards C2H4 using metal (Cu, Pd, CuPd) cluster-loaded TiO2 catalysts: A first principles study By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03507K, PaperSajjad Hussain, Lina Zhang, Zhengzheng Xie, Jianjun Yang, Qiuye LiThe conversion of the highly selective CO2 reduction reaction (CO2RR) into desired value-added multicarbon compounds, like C2H4, is crucial, but it is mainly constrained by high energy barrier for C-C...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x 20-electron exohedral alkaline-earth-metallofullerenes M(C60)3 (M = Ca, Sr, Ba) By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03404J, PaperFeiyang Huang, Jian Zhou, Tao YangElectron 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...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Density scaling and isodynes in glycerol-water mixtures By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP02231A, PaperDavid B. Noirat, Bernhard Frick, Bo Jakobsen, Markus Appel, Kristine NissThis 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...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x First-principles study on stability, electronic and optical properties of 2D SbXY (X=Se/Te, Y=I/Br)Janus layers By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04077E, PaperAnjana E Sudheer , Amrendra Kumar, Tejaswini G, Muthu Vallinayagam, Matthias Posselt, Matthias Zschornak, Chinnathambi Kamal, D. MuraliMotivated by the exceptional optoelectronic properties of 2D Janus layers (JLs), we explore the properties of group Va antimony-based JLs SbXY (X=Se/Te, Y=I/Br). From the Bader charges, the elec-tric dipole...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Prediction of high-temperature superconductors at ambient pressure with diamond-like structures: B2CX (X = N, P) By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03755C, PaperYi Wan, Ying-Jie Chen, Shu-Xiang Qiao, Kai-Yue Jiang, Guo-Hua Liu, Na Jiao, Ping Zhang, Hong-Yan LuWe 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.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Photofragmentation and fragment analysis; Coriolis interactions in excited states of CH3 By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03292F, PaperMeng-Xu Jiang, Ágúst KvaranFormation, energetics and fragmentations relevant to the methyl radical, with main emphasis on dramatic effects of Coriolis interaction within its excited states.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Theoretical Insights into the Vibrational Spectra and Chemical Bonding of Ln(III) Complexes with a Tripodal N4O3 Ligand Along the Lanthanide Series By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03677H, PaperFrancielle 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...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x High Chern number quantum anomalous Hall effect in monolayer Co3X3SSe (X = Sn, Pb) kagomes By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03625E, PaperXiang Yin, Li Deng, Fei Wang, Yanzhao Wu, Junwei Tong, Xianmin ZhangTwo-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.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Electronic Relaxation Pathways in Thio-Acridone and Thio-Coumarin: Two Heavy-Atom-Free Photosensitizers Absorbing Visible Light By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03720K, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Chris Acquah, Sean J. Hoehn, Sarah E. Krul, Steffen Jockusch, Shudan Yang, Sourav Kanti Seth, Eric Lee, Han Xiao, Carlos E. Crespo-HernándezHeavy-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...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Investigating Ni nanoparticles on CeO2 for methane dissociation: a comparative study of theoretical calculations and experimental insights By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP01324G, PaperTakaya Fujisaki, Yuta Tsuji, Phuc Hoan Tu, Tin Chanh Duc Doan, David S. Rivera Rocabado, Aleksandar Tsekov Staykov, Keiji Yashiro, Yusuke ShiratoriCeO2 supported with Ni nanoparticles has emerged as a promising catalyst for enhancing the efficiency of dry reforming of methane (DRM) reaction.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Deciphering the spectroscopic and thermodynamic aspects of binding of biologically important antioxidants with the alkali induced state of human serum albumin By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03636K, PaperAnjali Maheshwari, Nand KishoreProtein–ligand interactions are crucial for developing and identifying novel therapeutic targets.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Radiolytic degradation of selective actinide extractants from the bis-1,2,4-triazine family in cyclohexanone solutions By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP02623C, PaperAdrian Sulich, Jan Grodkowski, Krzysztof BobrowskiAbsorption 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.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Deciphering nonlinear optical properties in functionalized hexaphyrins via explainable machine learning By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03303E, PaperEline Desmedt, Michiel Jacobs, Mercedes Alonso, Freija De VleeschouwerThe 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.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Correlating Negative Thermal Expansion and Thermal Conductivity in Two-dimensional Carbon-based Materials By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03776F, PaperSoumya Mondal, Ayan DattaNegative 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...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Band alignment in CdS-α-Te van der Waals heterostructures for photocatalytic applications: Influence of biaxial strain and electric field By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03368J, PaperTejaswini G, Anjana E Sudheer , Muthu Vallinayagam, Matthias Posselt, Matthias Zschornak, Maniprakash S, D. MuraliWe 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...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Uniaxial Tensile Strain Impact on 1T-NbS2 Monolayers as Cathode Material for Lithium-Sulfur Batteries By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03156C, PaperShanling Ren, Xiaocong Tan, Xin Huang, zhihong yang, Yunhui WangIn 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...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Breaking the Brownian Barrier: Models and Manifestations of Molecular Diffusion in Complex Fluids By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP01813C, PerspectiveH. Srinivasan, Veerendra Kumar Sharma, Subhankur MitraOver 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...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x Extraction mechanism of phenolic compounds by deep eutectic solvents: DFT and molecular dynamics studies By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03453H, PaperLan Yi, Jinwen Wang, Jixing Liu, Hao Luo, Xiaoqin Wu, Wen-Ying LiThe 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...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
x 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 Full Article Society
x 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 Full Article Homes and gardens
x 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 Full Article Life & Style
x 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 Full Article Fitness
x 170 Not Out celebrates India Posts, Gandhiji and human existence By www.thehindu.com Published On :: Tue, 22 Oct 2024 16:51:39 +0530 170 Not Out is more than an exhibition on stamps — it gives visitors a glimpse into different facets of human existence Full Article Life & Style
x 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 Full Article Art
x Check out Amritsar’s experimental Asian diner with sushi and omakase counters — Shiso By www.thehindu.com Published On :: Fri, 25 Oct 2024 15:07:24 +0530 Full Article Dining
x 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 Full Article Life & Style
x Evoke x Kaash | Yoruba crowns in Langford Town By www.thehindu.com Published On :: Fri, 01 Nov 2024 12:23:06 +0530 At London store Evoke’s pop-up in Bengaluru, curated collectibles underline the commonalities between the crafts of India and Africa Full Article Homes and gardens
x Indie bands: The challenge of zeroing in on the right mix By www.thehindu.com Published On :: Tue, 12 Nov 2024 15:56:47 +0530 Indie musicians fuse genres and tap into social media to capture their audience, but still struggle to record and release an album Full Article Music
x 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 Full Article Property Plus
x In the lap of luxury By www.thehindu.com Published On :: Fri, 20 Mar 2015 14:41:54 +0530 Mumbai-based Nahar Group has ventured into the Chennai market with an uber luxury project. Manju Yagnik, vice-chairperson talks about the new project. Full Article Property Plus
x Renovating existing property By www.thehindu.com Published On :: Fri, 17 Apr 2015 15:10:41 +0530 Your property-related legal queries answered by S.C. Raghuram, Partner, RANK Associates, a Chennai-based law firm Full Article Property Plus
x Executing a sale deed By www.thehindu.com Published On :: Fri, 29 May 2015 16:51:16 +0530 Your property-related legal queries answered by S.C. RAGHURAM, Partner, RANK Associates, a Chennai-based law firm. Full Article Q & A
x Levying property tax By www.thehindu.com Published On :: Fri, 04 Sep 2015 16:57:23 +0530 Your property-related legal queries answered by S.C. RAGHURAM, Partner, RANK Associates, a Chennai-based law firm Full Article Property Plus
x PIX: Palak Weds Mithoon By www.rediff.com Published On :: Mon, 07 Nov 2022 11:02:07 +0530 Singer Palak Muchhal and Composer Mithoon wed in an intimate ceremony. Full Article
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x PIX: Arjun Rampal Hits 50! By www.rediff.com Published On :: Tue, 29 Nov 2022 17:25:00 +0530 'Went for a white party where the host turns up in green.' Full Article
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x Exciting New Tools for Designers, September 2024 By webdesignerdepot.com Published On :: Mon, 02 Sep 2024 05:30:00 +0000 Welcome to September’s toolbox. Full Article Compilations design tools downloads Resources web design apps