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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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A combination of experimental and theoretical methods in evaluating triazole derivatives' mild steel corrosion inhibition ability in an acidic solution

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03537B, Paper
Ngo Hong Cat Van, Nguyen Quang Trung, Pham Dinh Tu Tai, Pham Cam Nam, Dinh Quy Huong
The introduction of many nitrogen heteroatoms into inhibitor molecules improves corrosion inhibition efficiency.
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Optimization of preparation conditions and design of device configurations for Cu3AsS4 solar cells: a combined study of first-principles calculations and SCAPS-1D device simulations

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03392B, Paper
Yi Huang, Changqing Lin, Yang Xue, Bingyuan Huang, Dan Huang
Former studies have investigated the band structure and optoelectronic properties of Cu3AsS4 and suggested that it is a promising photovoltaic (PV) absorber. However, its power conversion efficiency (PCE) from experiments...
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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...
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High-level ab initio characterization of the OH + CH3NH2 reaction

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP01470G, Paper
Open Access
Balázs Gruber, Gábor Czakó
High-level ab initio computations considering post-CCSD(T), core correlation, scalar relativistic, and spin–orbit effects reveal the stationary-point properties and rate coefficients of the OH + CH3NH2 reaction.
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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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Exploring the electrochemical properties and lithium insertion mechanisms in akaganeite (β-FeOOH) – a combined DFT/experimental study

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02947J, Paper
Paulo Roberto Garcês Gonçalves, Heitor Avelino De Abreu, Luciano Andrey Montoro, Gabriela Cordeiro Silva, Angela de Mello Ferreira, Hélio Anderson Duarte
Unveiling the unique charge/discharge characteristics of akaganeite offers valuable insights into electron transfer mechanisms through experimental and DFT calculations.
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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

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03507K, Paper
Sajjad Hussain, Lina Zhang, Zhengzheng Xie, Jianjun Yang, Qiuye Li
The 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...
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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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Synthesis and modification of boron nitride nanomaterials for gas sensors: from theory to application

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02137A, Review Article
Yan Zhang, Yan Wang, Cong Qin, Jianliang Cao
The synthesis and modification of BN based nanomaterials for gas sensors is summarized from theory to application.
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First-principles study on stability, electronic and optical properties of 2D SbXY (X=Se/Te, Y=I/Br)Janus layers

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP04077E, Paper
Anjana E Sudheer , Amrendra Kumar, Tejaswini G, Muthu Vallinayagam, Matthias Posselt, Matthias Zschornak, Chinnathambi Kamal, D. Murali
Motivated 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...
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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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Morphology optimization via pre-aggregation and miscibility matching in PM6:L8-BO ternary organic solar cells

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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Photofragmentation and fragment analysis; Coriolis interactions in excited states of CH3

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

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

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

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

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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Intermolecular interaction potential maps from energy decomposition for interpreting reactivity and intermolecular interactions

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

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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Improved perovskite crystallization by antisolvent engineering in tin-perovskite photovoltaics

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

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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Uniaxial Tensile Strain Impact on 1T-NbS2 Monolayers as Cathode Material for Lithium-Sulfur Batteries

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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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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A walk down the queer side of Varanasi | Debashish Paul’s first solo exhibition

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

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



  • Homes and gardens

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How climate change has helped vineyards in Britain thrive

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



  • Life & Style

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

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



  • Life & Style

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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




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

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




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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



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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




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

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

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

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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From balanced meal bowls to DIY kits for parties, these Chennai brands are putting a spin on eating healthy




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Jodhpur Arts Week 2024 | Opening up the walled city

At the debut edition of Jodhpur Arts Week, a clock tower turned into a living canvas and children showcased alongside renowned artists




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Eeshaan Kashyap for Sarita Handa | In the mood for ghungroo

Musical anklets, traditional blooms and an old textile motif are reimagined in this Eeshaan Kashyap for Sarita Handa collection



  • Homes and gardens

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Millenials and Gen Z choose crochet, knitting, and tufting over doomscrolling

Need a break from your electronic devices? An increasing number of millenials and the Gen Z are now taking to fun, crafty hobbies which include knitting, crochet, and tufting



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Water concerns and inheritance

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




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It’s fixed: floating rate is the better option

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