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[ASAP] Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C<sub>36</sub> Fullerene and an Iron Porphyrin Model Complex

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00055




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[ASAP] Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00057




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[ASAP] Polarizable Molecular Dynamics Simulations of Two <italic toggle="yes">c-kit</italic> Oncogene Promoter G-Quadruplexes: Effect of Primary and Secondary Structure on Loop and Ion Sampling

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00191




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[ASAP] Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01300




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[ASAP] Introducing Virtual Oligomerization Inhibition to Identify Potent Inhibitors of Aß Oligomerization

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00185




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[ASAP] Reduced-Order Modeling Approach for Electron Transport in Molecular Junctions

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01090




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[ASAP] Binding Dynamics of siRNA with Selected Lipopeptides: A Computer-Aided Study of the Effect of Lipopeptides’ Functional Groups and Stereoisomerism

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01261




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[ASAP] Electronic Structure of Multicomponent Organic Molecular Materials: Evaluation of Range-Separated Hybrid Functionals

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00138




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[ASAP] Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00268




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Govt revises discharge policy for Covid patients

Coronavirus patients developing severe illness or having compromised immunity will have to test negative through RT-PCR test before being discharged, the health ministry said on Friday in its revised discharge policy for Covid-19 cases. Earlier, a patient was considered fit to be discharged if he/she tested negative on day 14 and then again in a span of 24 hours.




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Maruti confirms new S-Cross launch post-lockdown

Maruti Suzuki S-Cross facelift was showcased at the Auto Expo 2020. The company has phased out the diesel engine and replaced it with the 1.5-litre, K-Series, BS6-compliant, petrol engine, much like the XL6, Ertiga and the facelift Brezza. Earlier, S-Cross was only available in diesel option with a manual gearbox.




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Two Gulf returnees test Covid positive in Kerala

Two Indians, who were among the 363 nationals brought back to Kerala from the Gulf, have tested positive for Covid-19, chief minister Pinarayi Vijayan said on Saturday. With this, the total number of active cases has climbed to 17 in the state. The patients have been admitted to hospitals in Kozhikode and Kochi.




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Development of a method for the direct determination of fluorine in solid samples using electrothermal vaporization coupled to inductively coupled plasma optical emission spectrometry

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00079E, Technical Note
Patricia Maung, Diane Beauchemin
ETV-ICPOES in atomic emission mode allows the direct determination of as low as 30 μg kg−1 fluorine in solid samples.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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Portable Photochemical Vapor Generation-Microwave Plasma Optical Emission Spectrometer

J. Anal. At. Spectrom., 2020, Accepted Manuscript
DOI: 10.1039/D0JA00104J, Technical Note
Yujia Deng, Wen Zeng, Xiaoming Jiang, Xiandeng Hou
A low power microwave plasma torch as an excitation source was combined with photochemical vapor generation (PVG) and a miniaturized charge-coupled device to construct a portable optical emission spectrometer. The...
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Rapid determination of Ba isotope compositions for barites using H2O-extraction method and MC-ICP-MS

J. Anal. At. Spectrom., 2020, Accepted Manuscript
DOI: 10.1039/D0JA00078G, Paper
Lan-Lan Tian, Ying-Zeng Gong, Wei Wei, Jin-Ting Kang, Hui-Min Yu, Fang Huang
This study presents a rapid and simple method of high precision Ba isotope measurement for barite using H2O extraction. The main challenge for analyzing Ba isotope composition of barite is...
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High performance method for the accurate and precise determination of silicon isotopic compositions in bulk silicate rock samples using laser ablation MC-ICP-MS

J. Anal. At. Spectrom., 2020, Accepted Manuscript
DOI: 10.1039/D0JA00036A, Paper
Chenxi Zhang, He Zhao, Wen Zhang, Tao Luo, Ming Li, Keqing Zong, Yongsheng Liu, Zhaochu Hu
MC-ICP-MS has become one of the most powerful analytical methods for Si isotopes in bulk liquid and solid samples in the past decade. Laser ablation provides direct sampling of solid...
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High-resolution atomic structure of rubidium compounds in L X-ray spectral lines: a promising explores for chemical analysis

J. Anal. At. Spectrom., 2020, Accepted Manuscript
DOI: 10.1039/D0JA00063A, Paper
Harpreet Singh Kainth
The outcomes of X-ray fluorescence (XRF) analysis have been made an immense influence on the chemical profiles in various materials used for industrial and medical purposes. In the beginning of...
The content of this RSS Feed (c) The Royal Society of Chemistry




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Annual Tech Report Outlines Coming Shifts in Social Media and Digital Marketing

First off, Meeker looks at the growth of internet adoption, which is slowing as regions work on new infrastructure to facilitate connection. It's amazing to consider that around 50% of the world is still not connected to the internet, which highlights the opportunities for expansion, but also, the challenges now faced in getting the rest of the world online.

complete article




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9 Types of Content to Stop Posting on Social Media

Here is the thing: when you post bad content to your social media channels, you run the risk of overshadowing all the hard work you have put into building your presence, and establishing connection with your online audience.

And because we do not want to let you do that, in this post, we're going to outline nine content types which could be wrecking your social media - and losing you followers.

complete article




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College Campuses: A Hot Spot For Social Media Influencers

It is a heady formula. With brands across the globe spending nearly $27 billion on social media marketing, an expenditure estimated to go up 37% by 2020 to reach $37 billion, and 45% of the worlds population actively engaged on social media, one unlikely sector has found a lucrative and free marketing source – college students.

Several universities across the country have begun using so-called student ambassadors or influencers to market their brand on Instagram, Twitter and YouTube.  According to a 2018 study by Pricewaterhouse Coopers, social media is the most influential marketing source for potential buyers. Over 70% of social media users hit the college sweet spot: individuals between the ages of 18-29.

complete article




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Why should you create a positive social media legacy?

Ever since the idea of writing was conceived, humans have recorded historical events, the occurrences in our daily lives and even our deepest thoughts and feelings in diaries or journals. They reveal what our ancestors cared and thought about and handed down wisdom from one generation to the next. Social media has quickly moved into the space once occupied by personal diaries, although how we use it isn’t quite the same anymore. Two-way conversation A diary entry is usually a thoughtful process.

complete article




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Law Enforcement RSS Feeds from Police One

If you hate missing out on the latest news from PoliceOne, are having a hard time managing the deluge of information you receive from our newsletters, or simply want a more convenient way to manage and control your online news and information, RSS feeds may be the answer.

complete article




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Why You Need an RSS Feed for Your Podcast (+How to Make One)

The method of getting your podcast out to the world might not be the way you think.

Unlike most popular forms of online content, podcasts utilize a form of forbidden arcane knowledge; an ancient method of internet distribution discussed in hushed tones and under furtive glances as really simple syndication or RSS for short.

Learning how to make your own podcast-only RSS feed is a crucial element for any successful show.

complete article




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The Most Popular Social Media Influencers

With influencer marketing becoming more... um, influential, it is worth noting which online identities are generating the most attention, and considering what that means for your outreach strategies.

And while you might not necessarily be able to get PewDiePie to endorse your products, it is interesting to consider how these popular identities are building their platforms, which could provide some guidance as to where people are looking, or even just give you an indicator of which creators to look to for inspiration with your own content.

The Most Popular Social Media Influencers




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Why You Need an RSS Feed for Your Podcast (+How to Make One)

The method of getting your podcast out to the world might not be the way you think.

Unlike most popular forms of online content, podcasts utilize a form of forbidden arcane knowledge; an ancient method of internet distribution discussed in hushed tones and under furtive glances as really simple syndication or RSS for short.

Learning how to make your own podcast-only RSS feed is a crucial element for any successful show. Feel free to jump to a section of your choosing if you’re looking for something in particular:

What is a podcast-only RSS feed?
Why you need a podcast-only RSS feed
How to craft a podcast-only RSS feed
How to switch to a podcast-only RSS feed

complete article




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The Best Times to Post on Social Media According to Research [Infographic]

Are you looking for ways to generate more engagement on social media? Want to ensure you’re posting at the best times for your audience?

While the exact right times to post will vary based on each unique audience group, the team from CoSchedule have put together a guide, based on a range of studies and reports, which highlights when brands in a range of sectors tend to see the most engagement on each of the major social platforms.

Again, there are unique variables for each business, but this overview could serve as a good starting point for planning out your social posting strategy, and maximizing engagement.

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Why 2020 Is A Critical Global Tipping Point For Social Media

This year is likely the last one ever in which you can say that more than half the planet is not on social media.

Hootsuite just released a massive digital state of the union report. Some of the high-level findings:

5.2 billion of us now have phones globally
4.5 billion are connected to the internet
3.8 billion are active social media users

That 3.8 billion is 49% of the planets population, and it grew 9% over the past year. That means it is extremely likely that sometime this calendar year, more than half of all of us will be active social media users.

complete article




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Why You Need an RSS Feed for Your Podcast

The method of getting your podcast out to the world might not be the way you think.

Unlike most popular forms of online content, podcasts utilize a form of forbidden arcane knowledge; an ancient method of internet distribution discussed in hushed tones and under furtive glances as really simple syndication or RSS for short.

First of all, we need to draw a critical distinction between traditional RSS feeds and podcast-only RSS feeds. An RSS feed is a format of internet file that can contain any sort of content, while the podcast-only variety is, unsurprisingly restricted to only podcasts.

A podcast-only RSS feed is a subtype of the internet file type known as RSS. This file can be easily distributed to a variety of different directories that updates the displayed content in real time alongside changes made by the creator.

This format restriction is what allows podcast directories to so easily display and showcase new content; everything that is submitted is, from a technical standpoint, completely identical!




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Four new cases of Covid-19 reported in Uttarakhand today




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Two Indians brought back from Gulf test Covid positive in Kerala

Two Indians, who were among the 363 nationals brought back to Kerala from the Gulf, have tested positive for Covid-19, chief minister Pinarayi Vijayan said on Saturday. With this, the total number of active cases has climbed to 17 in the state. The patients have been admitted to hospitals in Kozhikode and Kochi.




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Visakhapatnam gas leak: LG Polymers apologises, offers ‘every support’ to affected




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Patriots Talk Podcast: Schedule breakdown like no other with Tom E. Curran and Phil Perry

The new era of New England Patriots football has its schedule and Tom E. Curran and Phil Perry are breaking it down on the latest edition of Curran's Patriots Talk Podcast.




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Report: Texans interested in Larry Warford

Larry Warford isn't going to be out of work long. Only as long as it takes the Pro Bowl offensive guard to make up his mind on his next home. The Texans are interested in Warford, John McClain of the Houston Chronicle reports only hours after the Saints released the lineman. That's not a surprise [more]




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Report: Bears considering pursuit of Larry Warford

As expected, Larry Warford quickly has become a highly sought-after free agent. Hours after the Saints released the offensive guard, the Texans expressed interest. The Bears also are considering pursuing Warford, Brad Biggs of the Chicago Tribune reports. They might not have long to consider whether they're interested. The Bears signed Germain Ifedi, a first-round [more]




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Sports Talk Live Podcast: Breaking down the Bears' 2020 schedule

David Haugh, Chuck Garfien and Mark Carman join Kap for a casual Friday edition of SportsTalk Live.




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Conjugated polyelectrolyte with potassium cations enables inverted perovskite solar cells with an efficiency over 20%

J. Mater. Chem. A, 2020, 8,8238-8243
DOI: 10.1039/D0TA01279C, Communication
Luozheng Zhang, Xianyong Zhou, Jiaming Xie, Shi Chen, Sanghoon Bae, Jeehwan Kim, Baomin Xu
A conjugated polyelectrolyte bearing stronger ability of defect-passivation and hole-extraction yields an efficiency of 20.01% as a hole transporting material.
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Robust FeOOH/BiVO4/Cu(In, Ga)Se2 tandem structure for solar-powered biocatalytic CO2 reduction

J. Mater. Chem. A, 2020, 8,8496-8502
DOI: 10.1039/D0TA02069A, Paper
Jinhyun Kim, Yang Woo Lee, Eun-Gyu Choi, Passarut Boonmongkolras, Byoung Wook Jeon, Hojin Lee, Seung Tae Kim, Su Keun Kuk, Yong Hwan Kim, Byungha Shin, Chan Beum Park
A robust, scalable FeOOH/BiVO4/Cu(In,Ga)Se2 tandem structure achieves unbiased, long-term photobiocatalytic conversion of CO2 to formate.
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An advanced three-dimensionally ordered macroporous NiCo2O4 spinel as a bifunctional electrocatalyst for rechargeable Zn–air batteries

J. Mater. Chem. A, 2020, 8,8554-8565
DOI: 10.1039/D0TA00874E, Paper
José Béjar, Lorena Álvarez-Contreras, Janet Ledesma-García, Noé Arjona, Luis Gerardo Arriaga
A rechargeable ZAB was assembled using a NiCo2O4 3DOM spinel displaying an open circuit potential of 1.44 V, a power density of 101 mW cm−2, and a high durability during charge/discharge cycling (being operated for 21 h).
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A strategy to unlock the potential of CrN as a highly active oxygen reduction reaction catalyst

J. Mater. Chem. A, 2020, 8,8575-8585
DOI: 10.1039/C9TA14085A, Paper
Junming Luo, Xiaochang Qiao, Jutao Jin, Xinlong Tian, Hongbo Fan, Demei Yu, Wenlong Wang, Shijun Liao, Neng Yu, Yijie Deng
The potential of CrN as highly active ORR catalyst can be unlocked by enhancing its conductivity, enriching its d electrons and enlarging the exposure of active sites.
The content of this RSS Feed (c) The Royal Society of Chemistry




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PCE11-based polymer solar cells with high efficiency over 13% achieved by room-temperature processing

J. Mater. Chem. A, 2020, 8,8661-8668
DOI: 10.1039/D0TA02271C, Paper
Jianyun Zhang, Wenrui Liu, Ming Zhang, Shengjie Xu, Feng Liu, Xiaozhang Zhu
Non-fullerene acceptors featuring excellent miscibility with temperature-dependent aggregation polymer PCE11 enable room-temperature processed polymer solar cells with high efficiency over 13%.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Oriented bacteriorhodopsin/polyaniline hybrid bio-nanofilms as photo-assisted electrodes for high performance supercapacitors

J. Mater. Chem. A, 2020, 8,8268-8272
DOI: 10.1039/D0TA02815K, Communication
Haijuan Li, Minmin Wang, Guohua Qi, Yong Xia, Chuanping Li, Ping Wang, Mordechai Sheves, Yongdong Jin
Bacteriorhodopsin was used to improve the capacitive performance of PANI supercapacitors by its proton pumping and photoelectric function.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Enhancing the operational stability of unencapsulated perovskite solar cells through Cu–Ag bilayer electrode incorporation

J. Mater. Chem. A, 2020, 8,8684-8691
DOI: 10.1039/D0TA01606C, Paper
Chieh-Ting Lin, Jonathan Ngiam, Bob Xu, Yu-Han Chang, Tian Du, Thomas J. Macdonald, James R. Durrant, Martyn A. McLachlan
Incorporation of bilayer electrodes (Cu:Ag) significantly reduces electrode corrosion and device degradation in perovskite solar cells operating in air. A symbiosis exists whereby Ag inhibits Cu oxidation and Cu prevents interfacial reactions between the perovskite (MAPbI3) and Ag.
The content of this RSS Feed (c) The Royal Society of Chemistry




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The critical effect of water content in the electrolyte on the reversible electrochemical performance of Zn–VPO4F cells

J. Mater. Chem. A, 2020, 8,8262-8267
DOI: 10.1039/D0TA01622E, Communication
Hooman Yaghoobnejad Asl, Shyam Sharma, Arumugam Manthiram
The critical role of water as a source of H+ working ions and reactive species in the Zn–VPO4F electrochemical system with an ionic liquid electrolyte.
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Anderson polyoxometalate built-in covalent organic frameworks for enhancing catalytic performances

J. Mater. Chem. A, 2020, 8,8548-8553
DOI: 10.1039/D0TA02443K, Paper
Rui Ma, Naifang Liu, Ting-Ting Lin, Tianbo Zhao, Sheng-Li Huang, Guo-Yu Yang
Anderson polyoxometalate-based covalent organic frameworks exhibited the highest catalytic activity in the photodegradation of RhB and MB, as well as 100% selective oxidation of sulfides to sulfoxides.
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A series of highly stable porphyrinic metal–organic frameworks based on iron–oxo chain clusters: design, synthesis and biomimetic catalysis

J. Mater. Chem. A, 2020, 8,8376-8382
DOI: 10.1039/D0TA02033H, Paper
Gang Liu, Hao Cui, Sujuan Wang, Li Zhang, Cheng-Yong Su
A facile synthesis of a series of Fe–oxo chain-based porphyrinic MOFs (namely M-PMOF-3(Fe), M = Fe, Co, Ni, Cu) has been reported.
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Achieving ultrahigh volumetric performance of graphene composite films by an outer–inner dual space utilizing strategy

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/C9TA13585E, Paper
Cong Huang, Qunli Tang, Qiushui Feng, Yanhua Li, Yali Xu, Yan Zhang, Aiping Hu, Shiying Zhang, Weina Deng, Xiaohua Chen
An outer–inner dual space utilizing strategy is reported for the fabrication of an ultrahigh volumetric performance polydopamine-coated dopamine/reduced graphene oxide composite film.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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Identifying Raman modes of Sb2Se3 and their symmetries using angle-resolved polarised Raman spectra

J. Mater. Chem. A, 2020, 8,8337-8344
DOI: 10.1039/D0TA01783C, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Nicole Fleck, Theodore D. C. Hobson, Christopher N. Savory, John Buckeridge, Tim D. Veal, Maria R. Correia, David O. Scanlon, Ken Durose, Frank Jäckel
Vibrational symmetry assignments using Raman spectroscopy and density functional theory on oriented crystals also enabling orientation optimisation of thin films.
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Insight into the correlation of Pt–support interactions with electrocatalytic activity and durability in fuel cells

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/D0TA01530J, Review Article
Subramaniam Jayabal, Govindarajan Saranya, Dongsheng Geng, Lu-Yin Lin, Xiangbo Meng
This review aims at providing an overview of the interactions between Pt and supports from experimental and theoretical results, in the hope of correlating the metal–support interactions with the activity and durability of the catalysts in fuel cells.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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Testing the predictive power of theory for PdxIr(100−x) alloy nanoparticles for the oxygen reduction reaction

J. Mater. Chem. A, 2020, 8,8421-8429
DOI: 10.1039/C9TA13711D, Paper
Hongyu Guo, Jamie A. Trindell, Hao Li, Desiree Fernandez, Simon M. Humphrey, Graeme Henkelman, Richard M. Crooks
PdxIr(100−x) alloys synthesized via a microwave-assisted polyol method serve as an ideal experimental system to improve theoretical insight of the material properties towards the ORR.
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A universal cross-linking binding polymer composite for ultrahigh-loading Li-ion battery electrodes

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/D0TA00714E, Paper
Dong Wang, Qian Zhang, Jie Liu, Erying Zhao, Zhenwei Li, Yu Yang, Ziyang Guo, Lei Wang, Shanqing Zhang
A general, facile-operability, and sustainable strategy to achieve ultrahigh-loading electrodes has been proposed that is simply replacing the traditional PVDF binder with an eco-friendly and robust c-PAA-XG binder with a high-efficiency damper.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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