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Structural determination of fructooligosaccharides and raffinose family oligosaccharides using logically derived sequence tandem mass spectrometry

Analyst, 2024, Advance Article
DOI: 10.1039/D4AN00872C, Paper
Chia Yen Liew, Wun-Long Li, Chi-Kung Ni
Logical procedures for structural determination of fructooligosaccharides and raffinose family oligosaccharides.
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A Novel Light-Harvesting ZIF-9-TCPP as a Promising FRET-based Ratiometric Fluorescence Probe for Sperm Mobility

Analyst, 2024, Accepted Manuscript
DOI: 10.1039/D4AN01305K, Paper
Yi-Xuan Li, Yu-Xuan Dai, Ju-Zheng Wang, Jérôme Chauvin, Xueji Zhang, Serge Cosnier, Robert Marks, Dan Shan
The concentration of zinc ions in semen is significantly correlated to the sperm viability and male fertility. In this work, a reliable ratiometric fluorescence probe (ZIF-9-TCPP) based on the efficient...
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Near-infrared frequency upconversion fluorescent probe for rapid and sensitive visual detection of sulfur dioxide

Analyst, 2024, Accepted Manuscript
DOI: 10.1039/D4AN01269K, Paper
Hong Zeng, Xiao Ma, Shufen Pan, Yuting Han, Yanyan Tang, Yulan Fan, Yongquan Wu
Inflammation is a complex physiological response involving various cellular and molecular events. Sulfur dioxide (SO2), which is usually in the form of HSO3- and SO32- under physiological conditions, plays a...
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Areca influences many



  • A J Vinayak

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Spintronic performance of bent zigzag phosphorene nanoribbons: effects of mechanical deformation and gate voltage

Phys. Chem. Chem. Phys., 2024, 26,27363-27370
DOI: 10.1039/D4CP03470H, Paper
Rouhollah Farghadan
This study explores how bending and gate voltage tune the spintronic properties of zigzag phosphorene nanoribbons (ZPNRs) for advanced applications.
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Magneto-optical properties of heavily Fe-doped GaAs: a density functional approach

Phys. Chem. Chem. Phys., 2024, 26,27510-27518
DOI: 10.1039/D4CP03101F, Paper
J. Zarpellon, D. H. Mosca, J. Varalda
Heavily Fe-doped GaAs, investigated using a DFT approach, reveals a spin polarized electronic band structure correlated with magnetic circular dichroism and complex Kerr and Faraday rotation angles in agreement with some previous experiments.
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Densification of sodium and magnesium aluminosilicate glasses at ambient temperature: structural investigations by solid-state nuclear magnetic resonance and molecular dynamics simulations

Phys. Chem. Chem. Phys., 2024, 26,27348-27362
DOI: 10.1039/D4CP02431A, Paper
Millena Logrado, Yara Hellen Firmo Gomes, Tomiki Inoue, Shingo Nakane, Yoshinari Kato, Hiroki Yamazaki, Akihiro Yamada, Hellmut Eckert
Superposition of 17O triple-quantum magic-angle spinning NMR spectra of 20MgO–20Al2O3–60SiO2 (MAS**) and 20Na2O–20Al2O3–60SiO2 (NAS**) glasses prepared at ambient pressure (AP) and pressurized and decompressed at 25 GPa at room temperature (HP(25)).
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Participation of transition metal atoms in noncovalent bonds

Phys. Chem. Chem. Phys., 2024, 26,27382-27394
DOI: 10.1039/D4CP03716B, Paper
Steve Scheiner
All metals of the d-block are capable of forming σ and π-hole bonds to a nucleophile. Some of these bonds are typical of noncovalent bonds, but others are strong enough to be characterized as a covalent coordinate bond.
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Hole-states in Li doped NiO: doping dependence of Zhang-Rice spectral weight

Phys. Chem. Chem. Phys., 2024, 26,27735-27740
DOI: 10.1039/D4CP03373F, Paper
Suman Mandal, Krishnakumar S. R. Menon
The structural and spectroscopic evolution of Li-doped NiO, along with the behavior of doped hole states, are investigated using XRD and XAS.
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Near equivalence of polarizability and bond order flux metrics for describing covalent bond rearrangements

Phys. Chem. Chem. Phys., 2024, 26,27459-27465
DOI: 10.1039/D4CP03337J, Paper
Lukas Kim, Teresa Head-Gordon
Identification of the breaking point for the chemical bond is essential for our understanding of chemical reactivity.
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Hydrogen bond network structures of protonated 2,2,2-trifluoroethanol/ethanol mixed clusters probed by infrared spectroscopy combined with a deep-learning structure sampling approach: the origin of the linear type network preference in protonated fluoroal

Phys. Chem. Chem. Phys., 2024, 26,27751-27762
DOI: 10.1039/D4CP03534H, Paper
Po-Jen Hsu, Atsuya Mizuide, Jer-Lai Kuo, Asuka Fujii
Infrared spectroscopy combined with a deep-learning structure sampling approach reveals the origin of the unusual structure preference in protonated fluorinated alcohol clusters.
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Dynamics of ionic liquids by means of nuclear magnetic resonance relaxation – overview of theoretical approaches

Phys. Chem. Chem. Phys., 2024, 26,27248-27259
DOI: 10.1039/D4CP03183K, Review Article
Danuta Kruk, Elzbieta Masiewicz, Roksana Markiewicz, Rajendra Kumar Singh
Nuclear magnetic resonance relaxometry probes the translational and rotational dynamics of ionic liquids. To take advantage of this unique experimental potential, appropriate theoretical models are needed.
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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

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03779K, Paper
Jiaxiang Wu, Erjun Kan, Cheng Zhan
Promising ORR/OER single atom catalysts have been designed in the form of TM–N2X via DFT simulation.
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First-principles study on the lithiation process of amorphous SiO anode for Li-ion batteries with Bayesian optimization

Phys. Chem. Chem. Phys., 2024, 26,27561-27566
DOI: 10.1039/D4CP02533D, Paper
Ryoya Shintaku, Tomoyuki Tamura, Shogo Nogami, Masayuki Karasuyama, Takakazu Hirose
Bayesian optimization allows theoretical investigation of the lithiation process of amorphous SiO anode materials for lithium (Li) ion batteries (LIBs).
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Effects of oxidizer concentration and abrasive type on interfacial bonding and material removal in 4H-SiC polishing processes

Phys. Chem. Chem. Phys., 2024, 26,27791-27806
DOI: 10.1039/D4CP03544E, Paper
Yuqi Zhou, Kezhong Xu, Yuhan Gao, Ziniu Yu, Fulong Zhu
Two 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.
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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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Exploring the valleytronic, optical, and piezoelectric properties of Janus MoBXY2 (X = N, P; Y = S, Se, Te) monolayers for multifunctional applications

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03793F, Paper
Luogang Xie, Lingli Wang, YanDong Ma, Hongyan Lu, Yang Yang
Unveiling novel Janus MoBXY2 monolayers with unique valleytronic, optical, and piezoelectric properties for multifunctional applications.
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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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Influence of symmetry breaking on the absorption spectrum of crystal violet: from isolated cations at 5 K to room temperature solutions

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03825H, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Alexander Schäfer, Samuele Giannini, Dmitry Strelnikov, Theresa Mohr, Fabrizio Santoro, Javier Cerezo, Manfred M. Kappes
Theoretical and experimental spectroscopy of crystal violet resolves the influence of temperature and symmetry breaking on absorption properties in different environments.
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Unveiling distinct bonding patterns in noble gas hydrides via interference energy analysis

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP04028G, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Lucas Araujo, Marco A. C. Nascimento, Thiago M. Cardozo, Felipe Fantuzzi
SCGVB calculations show that in noble gas hydride ions NgH+ (Ng = He–Ar), energy well formation is driven by quantum interference. At equilibrium bond lengths, HeH+ and ArH+ exhibit covalent Ng+–H bonds, while NeH+ possesses a dative Ne → H+ bond.
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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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Mechanistic Insights into CO2 Activation on Pristine, Vacancy-containing and Doped Goldene: A Single-Atom Layer of Gold

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03087G, Paper
Kamal Kumar, Nora Henriette De Leeuw, Jost Adam, Abhishek Kumar Mishra
Goldene, a one-atom-thick gold sheet, is an emerging graphene-like flat 2-dimensional material. In this study, the geometrical and electronic properties, as well as CO2 adsorption characteristics, of the pristine,...
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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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Ballistic transport in sub-10 nm monolayer InAs transistors for high-performance applications

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

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

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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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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Identifying Winner-Takes-All Emergence in Random Nanowire Networks: an Inverse Problem

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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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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170 Not Out celebrates India Posts, Gandhiji and human existence

170 Not Out is more than an exhibition on stamps — it gives visitors a glimpse into different facets of human existence



  • Life & Style

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A documentary, new launches mark Hindustan Trading Company’s 50th anniversary

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



  • Life & Style

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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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Sanjeev Abhyankar’s Deepavali concert in Hyderabad

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

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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Kochi-based brand Papier Culture revives the ancient art of paper making

Papier Culture, founded by Hilonee K Shah, makes sustainable products with recycled paper



  • Life & Style

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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



  • Life & Style

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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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Forest guide at Thattekkad Bird Sanctuary, Sudha Chandran, speaks of a lifetime in bird watching

Winner of the PV Thampy Memorial Endowment Award, Sudha Chandran, on her deep-rooted connection with the forest



  • Life & Style

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Understanding the encumbrance certificate

All the details of any transaction on the property will be listed in it. It is important for you to get this certificate if you plan to buy the property or take a home loan, says Preenand P.



  • Q & A

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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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Calculating maintenance charges

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




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Financial planning crucial for first-time buyers



  • Q & A

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

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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The Importance of Title Tags: Tips and Tricks to Optimize for SEO

When it comes to on-page SEO, there’s one element that plays a pivotal role in both search engine rankings and user engagement: the HTML title tag. Often overlooked, this small but mighty piece of code can have a significant impact on how your website is perceived by search engines like Google and by potential visitors browsing the search engine results pages.




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Once a physicist: Anna Starkey

Anna Starkey is the creative director of We The Curious – an interactive science centre in Bristol, UK




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Oxygen vacancy chemistry in oxide cathodes

Chem. Soc. Rev., 2024, 53,3302-3326
DOI: 10.1039/D3CS00872J, Review Article
Yu-Han Zhang, Shu Zhang, Naifang Hu, Yuehui Liu, Jun Ma, Pengxian Han, Zhiwei Hu, Xiaogang Wang, Guanglei Cui
This review focuses on the chemical thermodynamics and reaction kinetics of intrinsic and anionic redox-mediated oxygen vacancies in oxide cathodes.
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