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[ASAP] Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01294




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[ASAP] Exploiting a Mechanical Perturbation of a Titin Domain to Identify How Force Field Parameterization Affects Protein Refolding Pathways

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00080




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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] Tight-Binding Modeling of Uranium in an Aqueous Environment

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00089




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

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




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

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




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

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




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

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




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[ASAP] Efficient Analytic Second Derivative of Electrostatic Embedding QM/MM Energy: Normal Mode Analysis of Plant Cryptochrome

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01145




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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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Centre, Bengal in tussle over migrant trains

The return of migrant workers to West Bengal has become another flashpoint between the Centre and the TMC-led state government with home minister Amit Shah alleging that the state government is not allowing special trains. However, the TMC government accused the Centre of "lying" and said they have planned eight trains to ferry migrants.




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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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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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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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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...
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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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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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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09/23:39 EST Marine Wind Warning Summary for Queensland




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Depending On Jesus

Discovering the sufficiency of Christ.




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Top 10 Digital Bible Studies for Spring 2020




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'The Great Khali' vows revenge




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

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

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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.

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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.

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Everything You Need to Know About Instagram Business Accounts

Looking to get maximize your use of Instagram for business?

With a billion users and counting, and with more business options on the way, it makes sense to give Instagram more consideration in your process, and how it can potentially help you connect with your target audience.

To help with this, the team from TechWyse have put together this new infographic overview of Instagram business profiles and ad options, with a range of stats and insights to help you make best use of each.

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RSS Feeds for Engineers

RSS or news feeds are one way to keep up on whats happening in the industry. Here are some tips to get the most out of them.

RSS Feeds for Engineers




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20 Amazing Facts About Facebook [Infographic]

Few companies have been as instrumental in the growth and development of social media as Facebook. From its rise to popularity out of a student dorm room, all the way to its purchases of rival social media giants, Facebook has, in large part, built the social media world that we live in today.

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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.

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Artificial Intelligence Influencing Social Media

Artificial intelligence could be destabilizing the internet news ecosystem. And according to billionaire Elon Musk, social media is the first to fall prey.

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11 Surprising Social Media Tips That Really Work For Businesses

Social media continues to surge as a channel for businesses to market themselves and engage with customers. And with its continued growth and popularity, there is no shortage of social media “how-to” advice out there directed at businesses trying to scale up.

If you make it a point to keep up with social media trends, you’ve likely found at least some overlap in these tips—but every so often, there are unconventional or uncommon practices that can lead to great results. As experts in social media marketing, the members of Young Entrepreneur Council shared their most surprising social media tips—that truly work—and how you can take advantage for your business.

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5 Rising Social Media Platforms to Watch

Facebook, Instagram, Twitter. If you’re a smart marketer, you have been using the these top social media giants to share your content, promote your products and services and grow your business. But rival platforms are being created all the time, and while many of them don’t reach the same heights of success, a handful could give mega-popular platforms a run for their money. Moreover, if you’re an early adopter of up-and-coming alternatives, your company could reap the biggest benefits.

If you want to be ahead of the curve, keep your eye on the following five social media platforms to watch.

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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.

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How to Develop a Social Media Marketing Strategy for Your Business

A sound, effective strategy involves these four steps.

A whopping 3.2 billion people, or 42% of the world's population, uses social media. On average, people spend over two hours of their day messaging and surfing social media networks.

After having a positive experience with a brand on social media, 71% of people will often recommend the brand to their friends and family. On top of that, 49% of people are taking their cues on what to buy from social media influencers.

Based on these statistics, it's crucial for businesses to have a solid social media marketing strategy in place. Unfortunately, many business owners have no idea how to handle social media marketing.

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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.

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10 Steps To Build A Strong Social Media Brand

When you really think about it, marketing has come a long way in just a few decades. Marketing tactics are more sophisticated (and more effective) than ever before, and social media marketing has ensured that every business on the planet has a voice.

There is just one problem. In a world where every business on the planet has a megaphone, how can you make sure that your voice is heard?

Having a strong brand seems to be the only way to consistently get ahead of the competition, but it is not easy.

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5 Actionable Social Media Marketing Tips For Gig Workers

Gig workers who are totally localized (caterers, electricians, painters, plumbers, wedding planners, etc.) often discount the value of using social media for their marketing. Why? Because these platforms are at least national, if not international and what would be a use for a local business?

Indeed, localized SEO and local advertising can drive you a steady stream of traffic and revenue. But you should not discount social media as a good tool for your marketing. Here are five actionable social media marketing tips for local contractors and other gig workers.

1. Geo tagging and targeting is your allies

Social media platforms may have global reach, but they also allow you to go very granular with your marketing.

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Examining the dangers of Generation Z’s social media habit

According to the National Center for Health Research, people who visited social media platforms 58 times or more per week were three times more likely to feel socially isolated. The center also found that heavy social media users are 2.2 times more likely to have eating and body image issues than moderate users.

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