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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] Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00192




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[ASAP] Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01061




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[ASAP] Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00070




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[ASAP] Comparison of Spin-Flip TDDFT-Based Conical Intersection Approaches with XMS-CASPT2

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b00917




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[ASAP] Implementation of Coherent Switching with Decay of Mixing into the SHARC Program

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00112




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[ASAP] Direct Unconstrained Variable-Metric Localization of One-Electron Orbitals

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01286




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Fake: Amit Shah doesn't have ‘bone cancer’

A tweet attributed to Home Minister Amit Shah’s verified Twitter handle, in which he says that he has bone cancer is being circulated across social media platforms. In the tweet, Shah can be seen imploring Muslims to pray for his good health during Ramzan.




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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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How much aqueous sample can an inductively coupled plasma withstand?

J. Anal. At. Spectrom., 2020, Accepted Manuscript
DOI: 10.1039/D0JA00070A, Technical Note
Ahmed Al Hejami, John A. Burgener, Mirah Burgener, Diane Beauchemin
During this study, a compact infrared-heated sample introduction system at 200°C, consisting of a modified cyclonic spray chamber with a ceramic rod heater within a baffle in its centre and...
The content of this RSS Feed (c) The Royal Society of Chemistry




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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...
The content of this RSS Feed (c) The Royal Society of Chemistry




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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...
The content of this RSS Feed (c) The Royal Society of Chemistry




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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...
The content of this RSS Feed (c) The Royal Society of Chemistry




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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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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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Evidence for Photochemical Synthesis of Fluoromethane

J. Anal. At. Spectrom., 2020, Accepted Manuscript
DOI: 10.1039/D0JA00108B, Communication
Ralph E Sturgeon, Enea Pagliano
Photochemical generation of volatile fluoromethane in a dilute acetic acid medium is demonstrated. Radical halogen atom transfer (XAT) from an intermediate Cu-F transition metal fluorocomplex to abundant •CH3 generated by...
The content of this RSS Feed (c) The Royal Society of Chemistry




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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...
The content of this RSS Feed (c) The Royal Society of Chemistry




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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...
The content of this RSS Feed (c) The Royal Society of Chemistry




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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...
The content of this RSS Feed (c) The Royal Society of Chemistry




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33-year-old Olympic medal winner dies from cancer




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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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Twitter Provides Tips for Halloween Campaigns

Halloween is coming, and that means that brands are looking at ways they can tap into the rising Halloween conversation, and maximize their exposure by latching onto trending hashtags.

And this week, Twitter has provided some notes to help you maximize your Halloween tie-ins on the platform - and within them, there are a couple of hidden gems of information, which likely apply to your tweet strategy beyond the event itself.

complete article




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8 Ways Your Business Can Stand Out on Social Media

1. Plan a content strategy and create an editorial calendar for your social channels.
Marketers are sometimes at a loss at what to post on social media.

Successful social media marketing doesn't happen on accident -- there's a strategy in place, just as there is with a blog.

Look at the big picture and come up with social content that will resonate with your audience.

Map out seasonal content, as well as content related to events or launches your company is planning.

Work closely with your editorial and marketing teams to know what's coming down the pipeline and strategize the best ways to promote it.

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 Captivating Brand Campaigns We Saw on Social Media in 2019

For the past decade, brands have been capitalizing on the pervasiveness of social media in consumers’ daily lives and shopping habits. And this past year was no different.

Social media analytics company Unmetric found that brands that promoted messaging with edge, savvy, conviction—and occasionally dogs—won the marketing game.

Of that messaging, video—particularly those with memorable storylines, guest appearances or creative approaches to addressing social issues—reined as the overall best-performing format for branded and original content, a consistent trend in their numbers since at least 2015.

The Most Captivating Brand Campaigns We Saw on Social Media in 2019





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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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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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Facebook spies on us but not by recording our calls

A 2019 study by the Pew Research Center showed that 51% of the people surveyed said they were uncomfortable with being tracked and categorized by Facebook.

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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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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Impact mechanics / W.J. Stronge, University of Cambridge

Barker Library - TA354.S77 2019




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43 Covid-19 cases on Saturday, active count below 1000 in Andhra Pradesh




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Four new cases of Covid-19 reported in Uttarakhand today




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Private mobile phones restored in Kashmir; situation remains calm




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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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West Bengal govt allows 10 trains carrying migrant labourers to enter state




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49ers investigating training camp sites outside California

The Cowboys still hope to hold training camp in Oxnard, California, this summer. The 49ers, Raiders, Chargers and Rams also are planning to have camp in California. But California was among the first states to entact stay-at-home orders and is expected to be among the last to allow large groups to convene. That means all [more]




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49ers schedule 2020: Predicting why they can, can't match 2019 success

The 49ers are going to be good next season. But how good?




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'Around The NFL': Can't-miss games on 2020 schedule

The '"Around The NFL" crew list their can't-miss games on 2020 schedule.




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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.