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Accurate description of ion migration in solid-state ion conductors from machine-learning molecular dynamics

By pubs.rsc.org
Published On ::

J. Mater. Chem. A, 2024, Advance Article
DOI: 10.1039/D4TA00452C, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Takeru Miyagawa, Namita Krishnan, Manuel Grumet, Christian Reverón Baecker, Waldemar Kaiser, David A. Egger
Machine-learning molecular dynamics provides predictions of structural and anharmonic vibrational properties of solid-state ionic conductors with ab initio accuracy. This opens a path towards rapid design of novel battery materials.
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Development of diverse aluminium concentration gradient profiles in Ni-rich layered cathodes for enhanced electrochemical and thermal performances

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J. Mater. Chem. A, 2024, Advance Article
DOI: 10.1039/D4TA00433G, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Xinwei Jiao, Junwei Yap, Junbin Choi, Mengyuan Chen, Devendrasinh Darbar, Gongshin Qi, Xiaosong Huang, Jung-Hyun Kim
Nickel (Ni)-rich cathodes with elemental concentration gradients within particles have attracted great interest due to their considerably enhanced interfacial stability and electrochemical performance for advanced Li-ion batteries.
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Achieving giant energy density/efficiency in light-metal-element-rich relaxor ferroelectric ceramic by annihilating the volatile Schottky defects

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J. Mater. Chem. A, 2024, Accepted Manuscript
DOI: 10.1039/D4TA00867G, Paper
Kunjie Lou, Yizheng Bao, Jun Chai, Jiyue Wu, Yanshuang Hao, Shaozheng Zhang, Genshui Wang
With the rapid growth of energy storage capacitors in advanced power systems, the pursuit of lightweight is gradually important despite the urgent need for device miniaturization. To reduce the weight...
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Size and orientation of polar nanoregions characterized by PDF analysis and using a statistical model in a Bi(Mg1/2Ti1/2)O3–PbTiO3 ferroelectric re-entrant relaxor

By pubs.rsc.org
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J. Mater. Chem. A, 2024, Advance Article
DOI: 10.1039/D4TA00240G, Paper
Laijun Liu, Kaiyuan Chen, Dawei Wang, Manuel Hinterstein, Anna-Lena Hansen, Michael Knapp, Biaolin Peng, Xianran Xing, Yuanpeng Zhang, Jing Kong, Abhijit Pramanick, Mads Ry Vogel Jørgensen, Frederick Marlton
Local structure information of relaxor ferroelectrics is key to a clear understanding of their structure–property relationships. The size of polar nanoregions is determined based on the local atomic displacement and dielectric response.
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Boosting the electrocatalytic activity of single atom iron catalysts through sulfur-doping engineering for liquid and flexible rechargeable Zn–air batteries

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J. Mater. Chem. A, 2024, Advance Article
DOI: 10.1039/D4TA00524D, Paper
Tianfang Yang, Bingcheng Ge, XuPo Liu, Zunjie Zhang, Ye Chen, Yang Liu
A practical strategy is reported to design single-Fe atom decorated S/N-doped C (Fe SAs@S/N–C) catalysts with a high Fe loading of 5.45 wt%. The prepared catalysts exhibit excellent performances for liquid and all-solid-state Zn–air batteries.
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Regulating the local microenvironment on porous Cu nanosheets for enhancing electrocatalytic CO2 reduction selectivity to ethylene

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J. Mater. Chem. A, 2024, Advance Article
DOI: 10.1039/D4TA01198H, Paper
Dan Wang, Qingqing Song, Kaibin Li, Yuwei Zhou, Junjun Mao, Chenchen Zhang, Yang Lou, Chengsi Pan, Jiawei Zhang, Yongfa Zhu, Ying Zhang
Local microenvironments of the ECO2RR play an important role in tuning the adsorption energy of crucial intermediates, which helps enhance ECO2RR selectivity.
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A full metal-free flexible ammonium-ion battery with biodegradable hydrogel electrolyte

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J. Mater. Chem. A, 2024, Advance Article
DOI: 10.1039/D4TA00249K, Paper
Abhishek Paudel, Ajalynn N. Crum, Ying Wang
In this work, a full flexible metal-free battery is developed using a QSS hydrogel electrolyte sandwiched between a PANI anode and PPy cathode enabling the battery to operate and maintain its performance while bent or twisted.
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In situ construction of a double perovskite heterostructure with exsolved FeNi3 alloy nanoparticles for CO2 electrolysis in solid oxide electrolysis cells

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J. Mater. Chem. A, 2024, Advance Article
DOI: 10.1039/D3TA07820E, Paper
Xiaoyu Wang, Haibo Hu, Caiyue Xie, Yifei Wang, Haowei Li, Xifeng Ding
FeNi3 nanoparticles anchored on the (PrBa)0.95Fe1.6Ni0.4O6−δ double perovskite enhance the electrochemical performance and durability in direct CO2 electrolysis.
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An electrically conducting 3D coronene-based metal–organic framework

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J. Mater. Chem. A, 2024, Advance Article
DOI: 10.1039/D3TA07120K, Communication
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Marina I. Schönherr, Patricia I. Scheurle, Laura Frey, Marta Martínez-Abadía, Markus Döblinger, Andre Mähringer, Dominik Fehn, Lena Gerhards, Irina Santourian, Alfred Schirmacher, Tatjana Quast, Gunther Wittstock, Thomas Bein, Karsten Meyer, Aurelio Mateo-Alonso, Dana D. Medina
A novel electrically conducting cubic mesoporous metal–organic framework (MOF), consisting of hexahydroxy-cata-hexabenzocoronene (c-HBC) and FeIII ions is presented.
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Data-driven discovery of carbonyl organic electrode molecules: machine learning and experiment

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J. Mater. Chem. A, 2024, Advance Article
DOI: 10.1039/D4TA00136B, Paper
Jiayi Du, Jun Guo, Qiqi Sun, Wei Liu, Tong Liu, Gang Huang, Xinbo Zhang
In this work, a universal strategy for the identification of high-performance OEMs for LIBs has been illustrated. The predicted molecule, naphthalene-1,4,5,8-tetraone, exhibits excellent electrochemical performance in terms of capacity and lifetime.
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In situ analysis of the oxygen evolution reaction on the CuO film in alkaline solution by surface interrogation scanning electrochemical microscopy: investigating active sites (CuIII) and kinetics

By pubs.rsc.org
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J. Mater. Chem. A, 2024, Advance Article
DOI: 10.1039/D4TA00628C, Paper
Seokjun Han, Jinoh Yoo, Won Tae Choi
Surface interrogation scanning electrochemical microscopy was employed to assess the electrocatalytic activity of CuO films for the oxygen evolution reaction in an alkaline solution.
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Configuration-entropy effects on BiFeO3–BaTiO3 relaxor ferroelectric ceramics for high-density energy storage

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J. Mater. Chem. A, 2024, Advance Article
DOI: 10.1039/D4TA00921E, Paper
Open Access
Rhys Montecillo, Cheng-Sao Chen, Kuei-Chih Feng, R. R. Chien, Pin-Yi Chen, Chi-Shun Tu
A high-configuration entropy results in the formation of grain boundaries and nanoclusters, which act as barriers for enhancing breakdown strength and energy-storage capability.
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Highly Boosted Energy Storage Performance of Few-Layered MoS2 Utilized by Improved Electrode Fabrication: Experimental and Theoretical Studies

By pubs.rsc.org
Published On ::

J. Mater. Chem. A, 2024, Accepted Manuscript
DOI: 10.1039/D4TA01713G, Paper
Zeyad M. Abdulhamid, Abhishek C. Lokhande, Adewale Hammed Pasanaje, Daniel S Choi, Nirpendra Singh, Kyriaki Polychronopoulou, Dalaver H. Anjum
Few-layer two-dimensional (2D) molybdenum disulfide (MoS2) has great potential in designing high-performance supercapacitors due to its high theoretical specific capacity, tunable bandgap, and fascinating 2D layered structure. However, the lack...
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Molecular-polaron-coupling-enhanced photocatalytic CO2 reduction on copper phthalocyanine/NiMgFe layered double hydroxide nanocomposites

By pubs.rsc.org
Published On ::

J. Mater. Chem. A, 2024, Advance Article
DOI: 10.1039/D3TA07538A, Paper
Yuexian Li, Wenli Su, Xiaoyan Wang, Jun Lu, Wenkai Zhang, Shuo Wei
We built CuPcS/NiMgFe-LDHs composites and probed the unique photogenerated-carrier transfer mechanism. A series of long-range Forster energy transfers prolonged the lifetime of photogenerated carriers to match the timescale of surface reaction.
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Insight into piezoelectricity modulation mechanism of ZnO doped with Y ions

By pubs.rsc.org
Published On ::

J. Mater. Chem. A, 2024, Accepted Manuscript
DOI: 10.1039/D4TA01317D, Paper
Zihan Wang, Yue Sun, Shenglong Wang, Da Xiong, Guo Tian, Longchao Huang, Boling Lan, Long Jin, Weiqing Yang, Weili Deng
ZnO is a performance-rich material due to its unique coupling of piezoelectricity and semiconductor properties. However, the intrinsic piezoelectric screening effect of ZnO weakens the electromechanical conversion efficiency and greatly...
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The Role of Mn in Boosting Wide Potential Window on Solid Solution Derived Electrodes for Aqueous Supercapacitors

By pubs.rsc.org
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J. Mater. Chem. A, 2024, Accepted Manuscript
DOI: 10.1039/D4TA00979G, Paper
Ziying Shi, Enzuo Liu, Biao Chen, Junwei Sha, Lihua Qian, Zhijia Zhang, Xiaopeng Han, Wenbin Hu, Chunnian He, Naiqin Zhao, Jianli Kang
The interaction mechanism of the multi-element oxide electrodes remains a challenge, despite the fact that their synergy can not only improve the electronic structure, but also broaden the working potential...
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Highly selective and high-performance sulfonated poly(ether ether ketone)-based hybrid membrane enabled by complexed UiO-66-NH2 and sulfonated graphitic carbon nitride for vanadium flow battery

By pubs.rsc.org
Published On ::

J. Mater. Chem. A, 2024, Accepted Manuscript
DOI: 10.1039/D4TA00988F, Paper
Caiyuan Zhao, Haixia Wang, Lang Li, Liping Liu, Xinrui Cui, Haifeng Shi
A series of sulfonated poly(ether ether ketone) (SPEEK) hybrid membranes (SPEEK/NF) with a constant 1 wt% complexed nanofillers (NF) comprising of UiO-66-NH2 and sulfonated graphitic carbon nitride (s-g-C3N4) are prepared...
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Enhanced surface reconstruction of V-Doped Ni3N driven by strong OH adsorption to boost 5-hydroxymethylfurfural electrooxidation for energy-saving H2 production

By pubs.rsc.org
Published On ::

J. Mater. Chem. A, 2024, Accepted Manuscript
DOI: 10.1039/D4TA01543F, Paper
Qi Zhou, Juan Wang, Ga Jin, Huiling Liu, Cheng Wang
Coupling biomass electrooxidation with hydrogen evolution reaction (HER) provides an alternative approach for simultaneously increasing the energy efficiency of H2 production and producing high value-added chemicals. Here, a V-doped Ni3N...
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Toward record high Zn2+ storage in carbon electrodes via pore confinement engineering

By pubs.rsc.org
Published On ::

J. Mater. Chem. A, 2024, Advance Article
DOI: 10.1039/D4TA01191K, Paper
Xiubo Zhang, Chang Yu, Yuanyang Xie, Jinhe Yu, Yingbin Liu, Yi Yang, Jianjian Wang, Shuqin Lan, Siyi Hou, Kunlun Liu, Jieshan Qiu
The effective specific surface area is proposed and well correlated with Zn2+ storage, guiding maximum Zn2+ storage within carbon. Multiple in situ spectroscopy techniques clarify the co-adsorption mechanism of hydrated Zn2+, SO42−, and H+.
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Plasticity tunable artificial synapses based on organic electrochemical transistors with aqueous electrolytes

By pubs.rsc.org
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J. Mater. Chem. C, 2024, Advance Article
DOI: 10.1039/D4TC03569K, Paper
Ruhua Wu, Miao Xie, Yuhua Cheng, Dan Zhao, Liang-Wen Feng, Jianhua Chen, Wei Huang
By regulating ion transporting kinetics and ion diffusion distances in organic mixed ionic–electronic conductor channels, highly tunable short- and long-term plasticity are obtained in vOECTs with aqueous electrolytes.
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Pi-extended hypervalent iodine macrocycles and their supramolecular assembly with Buckminsterfullerene

By pubs.rsc.org
Published On ::

J. Mater. Chem. C, 2024, Advance Article
DOI: 10.1039/D4TC04251D, Paper
Krishna Pandey, Samsul Arafin, Grayson Venus, Eli Jones, Yachu Du, Mina Dumre Pandey, Tahir Awais, Lichang Wang, Kyle N. Plunkett
Hypervalent iodine based macrocycles with enlarged aromatic cores can form extended supramolecular assemblies with Buckminsterfullerene.
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Watch: Which are the smaller parties in the fray in Maharashtra? | Election Cheatsheet

By www.thehindu.com
Published On :: Wed, 13 Nov 2024 21:02:53 +0530

We take a look at the various political alliances in the Maharashtra ahead of the Assembly elections in the State.


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BJP accuses Congress of releasing election manifesto during “silence” period in Jharkhand

By www.thehindu.com
Published On :: Thu, 14 Nov 2024 07:40:16 +0530

Mr. Patra claimed that the Congress wanted to give 4% reservation to the Muslim organisations and contractors in public tenders


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Amaran collection in TN crosses ₹100 crore within two weeks; global collection ₹250 crore

By www.thehindubusinessline.com
Published On :: Wed, 13 Nov 2024 09:27:11 +0530

Global collection of Amaran in the first 11 days was ₹248 crore, which was far less than the Vijay starrer The GOAT that had a whopping collection of ₹397 crore but ahead of Rajinikanth’s Vettaiyan at ₹225 crore, according to data


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India set to become 'major producer' of electric vehicles like China: Mark Mobius

By www.newkerala.com
Published On :: Wed, 13 Nov 2024 18:50:02 +0530


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Gaining the Molecular Design Principles for Efficient Diarylethene Photoacid and Photohydride Generators Based on Photochemical Reaction Mechanism

By pubs.rsc.org
Published On ::

Chem. Sci., 2024, Accepted Manuscript
DOI: 10.1039/D4SC06202G, Edge Article
Open Access
Yifan Su, Dexin Zheng, Lingfeng Ge, Le Yu, David Lee Phillips, Jiani Ma, Yu Fang
Abstract: Photoacid generators (PAGs) and photohydride generators (PHGs) are specific photolabile protecting groups that release acid and hydride, respectively. Over the past decade, great efforts have been devoted to developing...
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Design and synthesis of novel 8-(azaindolyl)-benzoazepinones as potent and selective ROCK inhibitors

By pubs.rsc.org
Published On ::

RSC Med. Chem., 2024, 15,3862-3879
DOI: 10.1039/D4MD00313F, Research Article
Daniele Pala, David Clark, Christine Edwards, Elisa Pasqua, Laura Tigli, Barbara Pioselli, Piotr Malysa, Fabrizio Facchinetti, Fabio Rancati, Alessandro Accetta
This study reports a novel, potent and selective series of ROCK inhibitors based on 8-(azaindolyl)-benzoazepinones identified through a core-hopping strategy.
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Advances in Detecting Non-Steroidal Anti-Inflammatory Drugs (NSAIDs) Using Molecular Receptors and Nanostructured Assemblies

By pubs.rsc.org
Published On ::

RSC Med. Chem., 2024, Accepted Manuscript
DOI: 10.1039/D4MD00661E, Review Article
Avijit Kumar Das
The detection and quantification of non-steroidal anti-inflammatory drugs (NSAIDs) are crucial due to their widespread use and potential impact on human health and the environment. This review provides a comprehensive...
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DUSU election results to be announced on November 21

By www.thehindu.com
Published On :: Wed, 13 Nov 2024 13:18:26 +0530

The counting of votes for both the central panel and college representatives will begin at 8:30 a.m. on November 21 at the DU Conference Centre


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Sakhi centre inaugurated at Vizianagaram Collectorate

By www.thehindu.com
Published On :: Wed, 13 Nov 2024 19:11:36 +0530


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Target is to to make 30,000 MT of sand available every day in East Godavari district, says Collector

By www.thehindu.com
Published On :: Wed, 13 Nov 2024 19:25:35 +0530

P. Prasanthi warns boatmen associations of stringent action if they attempt to prevent vehicles transporting sand from the sand reaches


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Andhra Pradesh Budget reflects aspirations of all sections of people, say legislators

By www.thehindu.com
Published On :: Wed, 13 Nov 2024 20:10:11 +0530

It has given impetus to the developmental goals outlined in the NDA’s election manifesto, say MLAs on the first day of discussion


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Synthesis of MOF-supported Pt catalyst with high electrochemical oxidation activity for methanol oxidation

By pubs.rsc.org
Published On ::

RSC Adv., 2024, 14,36370-36377
DOI: 10.1039/D4RA06393G, Paper
Open Access
Merve Akin, Hatice Kars, Muhammed Bekmezci, Aysenur Aygun, Mert Gul, Guray Kaya, Fatih Sen
In this study, Pt and Pt@Ti-MOF NPs catalysts were synthesized by chemical reduction method. Ti-MOF structure was synthesized using the solvothermal method, and the effect of Ti-MOF on methanol oxidation was investigated.
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Byelections: Polling passes off peacefully in Sandur

By www.thehindu.com
Published On :: Wed, 13 Nov 2024 19:51:08 +0530


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Private college lecturer arrested for sexual assault on job aspirant in Coimbatore

By www.thehindu.com
Published On :: Wed, 13 Nov 2024 22:30:13 +0530


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Sri Kanaka Mahalakshmi temple hundi collection crosses ₹39 lakh in 63 days in Visakhapatnam

By www.thehindu.com
Published On :: Wed, 13 Nov 2024 18:35:50 +0530


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Jana Sena Party corporator alleges neglect of crematorium facelift, stages protest

By www.thehindu.com
Published On :: Wed, 13 Nov 2024 22:10:51 +0530


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Elon Musk, Vivek Ramaswamy to lead DOGE in bid to dismantle Govt Bureaucracy, says US Prez-elect Trump

By www.thehindubusinessline.com
Published On :: Wed, 13 Nov 2024 16:00:00 +0530


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76% of income tax collected from those earning more than ₹50 lakh: Govt officials

By www.thehindubusinessline.com
Published On :: Wed, 13 Nov 2024 21:18:15 +0530

Middle-class tax burden has eased in the past decade


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Nvidia and SoftBank pilot world's first AI and 5G telecom network

By www.thehindu.com
Published On :: Wed, 13 Nov 2024 09:57:41 +0530

Huang said SoftBank was the first to receive its new Blackwell chip designs


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November 14, 1984, Forty Years Ago: Election Dates Out

By indianexpress.com
Published On :: Wed, 13 Nov 2024 21:30:20 +0000


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Google Reveals Election Security Efforts

By www.infopackets.com
Published On :: Fri, 06 Sep 2024 19:23:33 +0000

Google has revealed a series of measures aimed to better inform US voters while reducing the risk of malicious misinformation. It includes restrictions on its AI tools and better protection against cyber attacks for election and campaign officials. The measures broadly break down into three categories. The first is better information for users who are trying to find out more about elections. For example, users who search YouTube for the name of an election candidate will get an information panel detailing official website and video channel links for the candidate. (Source: engadget.com ) ... (view more)


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Donald Trump selects Tulsi Gabbard to oversee intelligence gathering

By www.washingtontimes.com
Published On :: Wed, 13 Nov 2024 16:04:00 -0500

President-elect Donald Trump said he plans to nominate former Rep. Tulsi Gabbard as the director of national intelligence, the Cabinet member in charge of gathering and sharing sensitive foreign information and secrets.


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Study examines journalistic stress in covering election

By www.washingtontimes.com
Published On :: Wed, 13 Nov 2024 17:04:06 -0500

Here's a new phenomenon to consider: "Post-election season stress." This term comes to us from the University of Southern California's Center for Health Journalism, which released on Wednesday a brief study titled "Reflecting on the Election's Toll on Journalists."


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OSCE Mission to BIH supports meeting of the Inter-Agency Working Group on election reform

By feeds.feedblitz.com
Published On :: Thu, 17 Dec 2015 00:00:00 GMT

Among other issues discussed at the meeting was the implementation of recommendations stipulated in the final report by election observers of the OSCE Office for Democratic Institutions and Human Righ


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Clast-lithology data from till samples collected from the southern Core Zone, Quebec and Newfoundland and Labrador(NTS 23-I and 23-P): samples collected in 2014, 2015, and 2016

By geoscan.nrcan.gc.ca
Published On :: Wed, 20 May 2020 00:00:00 EDT

Rice, J M; Paulen, R C; Ross, M; McClenaghan, M B. Geological Survey of Canada, Open File 8721, 2020, 14 pages, https://doi.org/10.4095/326083
<a href="https://geoscan.nrcan.gc.ca/images/geoscan/gid_326083.jpg"><img src="https://geoscan.nrcan.gc.ca/images/geoscan/gid_326083.jpg" title="Geological Survey of Canada, Open File 8721, 2020, 14 pages, https://doi.org/10.4095/326083" height="150" border="1" /></a>


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U-Pb zircon ages of plutonic rocks in the eastern Slave Craton and adjacent Thelon tectonic zone, Nunavut, determined by laser-ablation inductively coupled multi-collector mass spectrometry

By geoscan.nrcan.gc.ca
Published On :: Thu, 20 Feb 2020 00:00:00 EDT

Berman, R G; Camacho, A. Geological Survey of Canada, Open File 8703, 2020, 20 pages, https://doi.org/10.4095/321633
<a href="https://geoscan.nrcan.gc.ca/images/geoscan/of8703.jpg"><img src="https://geoscan.nrcan.gc.ca/images/geoscan/of8703.jpg" title="Geological Survey of Canada, Open File 8703, 2020, 20 pages, https://doi.org/10.4095/321633" height="150" border="1" /></a>


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Field data for till samples collected in 2014, 2015, and 2016 in the southern Core Zone, Quebec and Labrador (NTS 23-P and 23-I)

By geoscan.nrcan.gc.ca
Published On :: Thu, 16 Jan 2020 00:00:00 EDT

Rice, J M; McClenaghan, M B; Paulen, R C; Pyne, M D; Ross, M; Campbell, H E. Geological Survey of Canada, Open File 8655, 2020, 11 pages, https://doi.org/10.4095/321471
<a href="https://geoscan.nrcan.gc.ca/images/geoscan/of8655.jpg"><img src="https://geoscan.nrcan.gc.ca/images/geoscan/of8655.jpg" title="Geological Survey of Canada, Open File 8655, 2020, 11 pages, https://doi.org/10.4095/321471" height="150" border="1" /></a>


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Clast-lithology data for selected surficial samples from the Trout Lake and Kakisa Lake protected area strategy surveys, southwest Northwest Territories

By geoscan.nrcan.gc.ca
Published On :: Tue, 14 Jan 2020 00:00:00 EDT

Plakholm, J A; Paulen, R C; Paré, D. Geological Survey of Canada, Open File 8437, 2020, 17 pages, https://doi.org/10.4095/321451
<a href="https://geoscan.nrcan.gc.ca/images/geoscan/of8437.jpg"><img src="https://geoscan.nrcan.gc.ca/images/geoscan/of8437.jpg" title="Geological Survey of Canada, Open File 8437, 2020, 17 pages, https://doi.org/10.4095/321451" height="150" border="1" /></a>


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