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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] Markov State Model Analysis of Haloperidol Binding to the D<sub>3</sub> Dopamine Receptor

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00013




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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] Comprehensive Evaluation of Fourteen Docking Programs on Protein–Peptide Complexes

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01208




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[ASAP] OPUS-Fold: An Open-Source Protein Folding Framework Based on Torsion-Angle Sampling

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00186




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Teachers to check class 10, 12 test papers at home

The evaluation for class 10, 12 board exams will be done by teachers at their homes and 3,000 schools have been identified as exam centres to deliver the answer sheets to them, Union HRD minister Ramesh Pokhriyal 'Nishank' said on Saturday. He said 1.5 crore answer sheets of already conducted class 10, 12 exams will be delivered to teachers.




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Live: Covid testing capacity scaled up to 95,000 per day, says Centre

India’s Covid-19 count is nearing 60,000 mark with 59,662 cases after new cases topped 3,000 for the third consecutive day. The overall death toll too was just short of 2,000 at 1,981. Overall, 3,294 fresh cases were reported from states in past 24-hour. Stay here for all live updates




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The high-accuracy prediction of carbon content in semi-coke by laser-induced breakdown spectroscopy

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/C9JA00443B, Paper
Xiangjun Xu, Angze Li, Xianshuang Wang, Chunjie Ding, Suling Qiu, Yage He, Tianqi Lu, Feng He, Bingsuo Zou, Ruibin Liu
LIBS technology is used in the realization process of semi-coke detection.
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Atomic fluorescence spectrometry for ultrasensitive determination of bismuth based on hydride generation – the role of excitation source, interference filter and flame atomizers

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00043D, Paper
Barbora Štádlerová, Marta Kolrosová, Jiří Dědina, Stanislav Musil
A method of highly sensitive bismuth determination by hydride generation coupled with in-house assembled non-dispersive atomic fluorescence spectrometry was developed.
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‘Blind time’ – current limitations on laser ablation multi-collector inductively coupled plasma mass spectrometry (LA-MC-ICP-MS) for ultra-transient signal isotope ratio analysis and application to individual sub-micron sized uranium particles

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00066C, Paper
Grant Craig, Matthew S. A. Horstwood, Helen J. Reid, Barry L. Sharp
Gaps in acquisition between integration times for MC-ICP-MS can introduce isotope ratio bias with a mixed detector array.
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Re-examination of complexation behaviors of V(V) and V(IV): experimental investigation and theoretical simulation

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00018C, Paper
Hong-Yi Li, Dan-Qing Li, Yang Yang, Xie Zhang, Jiang Diao, Bing Xie
This work has corrected the assumed over-assessed stability constants and tensioned stereo structures of V–EDTA complexes.
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Inductively coupled plasma mass spectrometry coupled to cation exchange chromatography for the determination of trace nickel in alkaline electrolyte

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00071J, Technical Note
Lukas Miner, Diane Beauchemin
Cone corrosion by alkaline solutions with flow injection is prevented using cation-exchange chromatography coupled to inductively coupled plasma mass spectrometry.
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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.
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Laser-induced breakdown spectroscopy (LIBS) spectra interpretation and characterization using parallel factor analysis (PARAFAC): a new procedure for data and spectral interference processing fostering the waste electrical and electronic equipment (WEEE)

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00026D, Paper
Jeyne Pricylla Castro, Edenir Rodrigues Pereira-Filho, Rasmus Bro
For the first time, PARAFAC was used to interpret and characterize LIBS spectra, providing the pure spectra, the signal profile and relative concentration of base and noble elements present on a printed circuit board from the hard disk.
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Interaction of nanoparticle properties and X-ray analytical techniques

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00049C, Paper
Rainer Unterumsberger, Philipp Hönicke, Yves Kayser, Beatrix Pollakowski-Herrmann, Saeed Gholhaki, Quanmin Guo, Richard E. Palmer, Burkhard Beckhoff
In this work, Pt–Ti core–shell nanoparticles were characterized using reference-free X-ray fluorescence analysis and used for the investigation of the modification of the X-Ray Standing Wave (XSW) field intensity with increasing NP surface coverage.
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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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Calibration-free quantitative analysis of D/H isotopes with fs-laser filament

J. Anal. At. Spectrom., 2020, Accepted Manuscript
DOI: 10.1039/D0JA00062K, Paper
Genggeng Li, Huaming Hou, Pengxu Ran, Yunlong Zhao, Zhengye Zhong
The analytical characteristics of D/H isotopes with fs-laser filament are investigated via analyzing a set of D-enriched water samples with D concentrations from 0.5 to 20%. The filament emission spectra...
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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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Secondary Ion Mass Spectrometry for Biological Applications

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA90020F, Editorial
Dirk Schaumlöffel
Dirk Schaumlöffel introduces the JAAS themed collection on Secondary Ion Mass Spectrometry for Biological Applications.
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Ultra-sensitive determination of antimony valence by solution cathode glow discharge optical emission spectrometry coupled with hydride generation

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00009D, Paper
Mingyue Zhao, Xiaoxu Peng, Bingcheng Yang, Zheng Wang
An ultra-sensitive solution cathode glow discharge-optical emission spectrometry (SCGD-OES) method coupled with hydride generation (HG) for the determination of antimony valence is described.
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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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A total consumption (up to 75 μL min−1) infrared-heated sample introduction system for inductively coupled plasma optical emission spectrometry

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00068J, Paper
Ahmed Al Hejami, Mirah J. Burgener, John Burgener, Diane Beauchemin
A compact infrared-heated sample introduction system provides similar analytical performance with higher robustness and faster washout than commercially available nebulization systems.
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Atomic spectrometry update: review of advances in atomic spectrometry and related techniques

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA90015J, Atomic Spectrometry Update
E. Hywel Evans, Jorge Pisonero, Clare M. M. Smith, Rex N. Taylor
This review covers advances in atomic spectrometric techniques, including atomic emission, absorption, fluorescence and mass spectrometry. Material on speciation and coupled techniques is not covered as this is included in a separate ASU review.
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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...
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Zirconium stable isotope analysis of zircon by MC-ICP-MS: Methods and application to evaluating intra-crystalline zonation in a zircon megacryst

J. Anal. At. Spectrom., 2020, Accepted Manuscript
DOI: 10.1039/C9JA00315K, Paper
Open Access
Hannah G. D. Tompkins, Lisa Joanne Zieman, Mauricio Ibañez-Mejia, François L.H. Tissot
Zirconium (Zr) plays a key role in the development of phases like zircon (ZrSiO4) and baddeleyite (ZrO2) in magmatic systems. These minerals are crucial for the study of geologic time...
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Feasibility study on application of Laser Induced Breakdown Spectroscopy for detection & identification of failed fuel pin and sodium-water reaction in Fast Reactors

J. Anal. At. Spectrom., 2020, Accepted Manuscript
DOI: 10.1039/D0JA00077A, Paper
Namitha J., Ujjwal Kumar Maity, Thangaraj Selvalakshmi, Manoravi Periasamy, Ashok Kumar G. V. S., Joseph M, Nagarajan Sivaraman
In a fast reactor, during the analysis of core cover gas, the presence of gaseous fission products, namely, Kr and Xe or presence of He (in case of He bonded...
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Extractive separation of rare earth elements and their determination by inductively coupled plasma optical emission spectrometry in geological samples

J. Anal. At. Spectrom., 2020, Accepted Manuscript
DOI: 10.1039/D0JA00190B, Paper
Susanta Kumar Pradhan, Balram Ambade
A simple, rapid and effective solvent extraction separation of rare earth elements (REEs) has been developed for their determination in geological samples such as rock, soil and core samples by...
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Depending On Jesus

Discovering the sufficiency of Christ.




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Sania, Martina win Aus Open




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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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What happens to your social media accounts when you die?

None of us are getting out of this alive. With the advent of consumer tech and the internet, you can now make your wishes known in a myriad of ways. For starters, if you are wondering where’s the best place to make sure your loved ones follow your will directives and have access to your passwords, you can do this online.

Specialty sites can store all your important documents from wills, trusts and passwords to your funeral preferences. While most sites are subscription-based, there is a free option that is HIPPA-compliant with secured bank-level encryption.

complete article




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Are Influencers the Escape Social Media Wants During Coronavirus?

Self-quarantining during COVID-19 has caused some, especially those in the travel industry, to take a bigger hit than others. Those who usually work from home have had to make less of an adjustment, though booking paid partnerships is a struggle industry-wide.

As a result, many influencers are getting creative with their social strategies. Those who are multiplatform and have more than one revenue stream are coming out on top.

complete article




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Stop Travel Memories From Appearing in Your Social Media Feeds

Our stress levels are at an all-time high right now, which means our attentiveness to our own self-care should be, too—especially those of us with wanderlust. Traveling from the living room to the kitchen and back is no one’s ideal of a vacation, yet here we are. On top of that, our social media platforms seem determined to remind us of better days: Hey, look where you were a year ago today! blares Facebook, serving up a photo of a gorgeous beach or other getaway spot much more alluring than the permanent butt-groove you have formed in your couch.

For many of us, looking back on our travels past is not doing us much good at the moment. Luckily, there are a few methods to keep them from showing up in your social media feeds.




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BBB Tips: Be wary of too-personal social media quizzes

With most Americans under orders to stay at home due to the coronavirus pandemic, many people are turning to social media for a fun distraction. Taking a Facebook quiz about how well you know a friend or what character from your favorite TV show best matches your personality may seem like a harmless way to pass the time while quarantined, but it could also give scammers your personal information for nefarious purposes.

Not all social media quizzes are data collection scams, but some quizzes collect personal information by asking questions like: What is your mothers maiden name? or What is the name of the street you grew up on? These are common security questions for banking and credit card accounts. Sharing this information can lead to your accounts being hacked and your personal and financial information being stolen. It also can enable a scammer to impersonate you to your friends and family.

Tips to avoid social media scams:

• Be skeptical. Before you take a quiz, figure out who created it. Is it a brand you trust? Just because something appears to be fun and innocent, doesn’t mean there isn’t an inherent risk.

• Adjust privacy settings. Review your social media accounts privacy settings and be strict about what information you share — and with whom you are sharing it.




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Bengal arranging special trains to bring back 30,000 stranded people: Official




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302 Shramik Special trains run so far, around 3.4 lakh migrants ferried: Railways

The Indian Railways has operated 302 ‘Shramik Special' trains since May 1 and ferried home more than 3 lakh migrants stranded in various parts of the country amid the coronavirus-induced lockdown, officials said. The national transporter has planned to operate 47 trains on Saturday, out of which 34 trains have already departed, they said.




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Facilitated return of thousands of stranded people, says Bengal govt

The West Bengal government on Saturday said it had brought back around 6,000 residents stranded outside the state and ensured safe return of people of other states stuck here due to the lockdown, virtually refuting the claims of non-cooperation made by Union Home Minister Amit Shah.




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Testing capacity for Covid-19 scaled up to 95,000 per day: Harsh Vardhan

The testing capacity for Covid-19 has been scaled up to around 95,000 tests per day and a total of 15,25,631 tests have been conducted so far across 332 government and 121 private laboratories, Union Health Minister Harsh Vardhan said on Saturday. The minister reviewed the status of Covid-19 in the northeastern states along with the measures taken for its containment.




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What Fred Warner learned from 49ers' tough Super Bowl loss vs. Chiefs

Fred Warner has watched Super Bowl LIV a few times, and he knows what went wrong against the Chiefs.




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Surprise release of Saints G Larry Warford puts 3-time Pro Bowler on open market

Opportunity knocks for teams in need of interior line help.




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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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NFL Network's Jane Slater: Dallas Cowboys owner Jerry Jones 'had a hand in' Dallas Cowboys playing opening game at SoFi Stadium

NFL Network's Jane Slater says Dallas Cowboys owner Jerry Jones "had a hand in" Dallas Cowboys playing opening game at SoFi Stadium.




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Thoughts of opening SoFi Stadium minus fans brings an empty feeling

When the Rams debut in SoFi Stadium, will the 70,240-seat stadium be filled with fans, empty or somewhere in between? Ticket holders are anxious to know.




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Rams still hoping for guests at SoFi Stadium opening party

The Los Angeles Rams finally have a date and an opponent for the long-awaited opening of SoFi Stadium, the multibillion-dollar reason for their return to California over four years ago. The Rams still don't know for sure whether they'll actually be able to have their big Sunday night against the Dallas Cowboys on Sept. 13. The coronavirus pandemic is occurring during a historic year for this NFL franchise.




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An all-in-one supercapacitor with high stretchability via a facile strategy

J. Mater. Chem. A, 2020, 8,8255-8261
DOI: 10.1039/D0TA00757A, Communication
Yihe Wang, Chi Lv, Guochen Ji, Ruofei Hu, Junping Zheng
There are many studies about integrating supercapacitors to meet actual application needs, but challenges remain in assembling the device without a current collector and other additions.
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The controllable synthesis of substitutional and interstitial nitrogen-doped manganese dioxide: the effects of doping sites on enhancing the catalytic activity

J. Mater. Chem. A, 2020, 8,8383-8396
DOI: 10.1039/D0TA01346C, Paper
Taohong He, Xiaoshan Zeng, Shaopeng Rong
N atoms were selectively doped at substitutional or interstitial sites in the MnO2 lattice using N2 plasma. This research provides a site-selective N-doping method and a deep insight into the different effects of doping sites.
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Two-step sequential blade-coating of high quality perovskite layers for efficient solar cells and modules

J. Mater. Chem. A, 2020, 8,8447-8454
DOI: 10.1039/D0TA02043E, Paper
Junwen Zhang, Tongle Bu, Jing Li, Hengyi Li, Yanping Mo, Zhengli Wu, Yifan Liu, Xiao-Li Zhang, Yi-Bing Cheng, Fuzhi Huang
A two-step sequential blade-coating process in air to fabricate high-efficiency perovskite solar cells and modules.
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Vanadium nitride for aqueous supercapacitors: a topic review

J. Mater. Chem. A, 2020, 8,8218-8233
DOI: 10.1039/D0TA01490G, Review Article
Ying Liu, Qianghong Wu, Lingyang Liu, Pantrangi Manasa, Long Kang, Fen Ran
Supercapacitors have emerged as the most attractive complementary devices between batteries and conventional capacitors, while a high performance electrode material is key to their energy storage advancement.
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Engineering yolk–shell P-doped NiS2/C spheres via a MOF-template for high-performance sodium-ion batteries

J. Mater. Chem. A, 2020, 8,8612-8619
DOI: 10.1039/D0TA02568B, Paper
Liqin Wang, Zhanli Han, Quanqing Zhao, Xiuyun Yao, Youqi Zhu, Xilan Ma, Shide Wu, Chuanbao Cao
The stable yolk–shell P-doped NiS2/C spheres were successfully fabricated via MOFs template, and first adopted phytic acid as P source. Due to the unique framework and synergistic effect, P-doped NiS2/C sample displayed high sodium storage capacity.
The content of this RSS Feed (c) The Royal Society of Chemistry