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[ASAP] Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01193




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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] Predicting Reactive Cysteines with Implicit-Solvent-Based Continuous Constant pH Molecular Dynamics in Amber

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00258




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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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[ASAP] Generalized Moment Correction for Long-Ranged Electrostatics

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01003




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[ASAP] A Two-Ended Data-Driven Accelerated Sampling Method for Exploring the Transition Pathways between Two Known States of Protein

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01184




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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] Charge Interactions Modulate the Encounter Complex Ensemble of Two Differently Charged Disordered Protein Partners of KIX

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01264




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[ASAP] Artificial Neural Networks Applied as Molecular Wave Function Solvers

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01132




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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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[ASAP] Spin–Orbit Matrix Elements for a Combined Spin-Flip and IP/EA approach

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00103




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Vizag gas leak: Situation 'normal' says AP govt

The Andhra Pradesh government on Saturday said the situation was "normal" in RR Venkatapuram village, where a styrene vapour leak from the LG Polymers plant claimed 12 lives and left over 300 people hospitalized with various ailments.




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‘Shouted at them to wake up, train was louder’

Survivors recount the horror of the accident on the railway tracks that left 16 migrant workers dead near Aurangabad




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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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Coronavirus: TN relaxes lockdown measures further

The Tamil Nadu government on Saturday relaxed certain lockdown measures in non-containment areas across the state, including permission to do takeaway services at teashops. This will come into effect on May 11. All private establishments can function with 33% strength between 10.30am and 6pm in Greater Chennai Police limits and 10am and 7pm in the rest of the state.




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I am healthy, not suffering from any disease: Shah

Union home minister Amit Shah on Saturday said he is "totally healthy" and not suffering from any disease. Shah said rumours about his health conditions have been spread through social media. "I am totally healthy and I am not suffering from any disease," he said in the statement in Hindi which was posted on his Twitter handle.




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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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




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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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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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Diagnostics of laser induced plasmas at late delay times

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/C9JA00439D, Paper
L. J. Martino, C. A. D'Angelo
Implementation of the plasma diagnostic method to estimate the evolution of temperature and electronic density at advanced postbreakdown times.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Iso-Compass: new freeware software for isotopic data reduction of LA-MC-ICP-MS

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00084A, Technical Note
Wen Zhang, Zhaochu Hu, Yongsheng Liu
New freeware, Iso-Compass, is developed specifically to process the isotope data from LA-MC-ICP-MS and MC-ICP-MS.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




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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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




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




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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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




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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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




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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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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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Top 3 Bible Studies on Gray Areas of Faith for Fall 2019

This fall’s top three list cover bible studies on gray areas of faith. Each curriculum gives you resources to lead a group study, but is also perfect as your own personal study.




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Top 5 Bible Courses for Christmas

These were your favorite studies on this topic.




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What kind of balance should we strike between the Easter bunny and the empty grave?




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Stop Doing These 7 Embarrassing Things on Social Media

When you think about embarrassing social media behavior, you probably think about octogenarians who accidentally post their phone numbers in a Facebook status. But embarrassing social media perils are everywhere for users of all ages, particularly for actors. But it is 2019 and social media is as important to your acting brand as your signature monologue or audition song, so we want to help you avoid these digital landmines and lead with your best online foot forward.

complete article




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How Social Media Debases Discourse

Smith had a Twitter meltdown this morning in response to some relatively gentle and polite criticism from me. Smith is a perfectly respectable journalist in his day job — a purveyor of tediously predictable received opinion, to be sure, but there is room for all kinds. Online, he is transformed through the emotional alchemy of Twitter into a deranged, masturbatory, feces-flinging rage monkey straight from Hell’s own zoo. He is, amusingly enough, so enraged that he cannot even get straight what he himself has written.

I hope readers will forgive the brief point-by-point here. I promise it adds up to something.

complete article




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Glassdoor Finds That Twitter Is the Top-Paying Social Network in 2019

Twitter topped its social network competition on job and recruiting site Glassdoor’s list of the 25 highest paying companies in 2019, coming in at No. 3 overall with a median base salary of $162,852.

Other social networks to crack the top 25 were LinkedIn (No. 7, $157,402) and Facebook (No. 8, $152,962).

The list was dominated by tech firms, many of which are based in Silicon Valley.

complete article




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What is social medias role in combating the spread of misinformation?

How have the rise of social media and spread of misinformation changed the news media landscape?

As a major election year nears and the public questions the role of Facebook in combating misinformation, Andrew Pergam, director of governance and strategic initiatives at Facebook, gave a glimpse of what is happening behind the scenes at the social media company during a symposium at the University of Utah on Friday.

Misinformation is one of the companys most pressing and scrutinized issues, he said. We are under an immense amount of pressure to do more to tackle viral information more quickly.

complete article




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An Easy Guide to Creating Social Media Videos that Drive Results

When was the last time you watched a video on Facebook? What about Instagram or Twitter?

My guess is that it was probably within the last day.

The reason for this guess is because video continues to be one of the most powerful forms of content on social media. You can not take a digital step without coming face-to-face with a video – and there is a reason for this.

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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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 2020 Ranking Of Free-Market Think Tanks Measured By Social Media Impact

Due to the coronavirus pandemic think tanks around the world are working under quarantine and have cancelled all events in the coming months. They will have to rely more on social media to get their messages across. How successful are free-market think tanks today in trying to attract traffic to their websites, as well as views and followers on other platforms?

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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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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I am healthy, not suffering from any disease, says Amit Shah

Union home minister Amit Shah on Saturday said he is "totally healthy" and not suffering from any disease. Shah said rumours about his health conditions have been spread through social media. "I am totally healthy and I am not suffering from any disease," he said in the statement in Hindi which was posted on his Twitter handle.