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[ASAP] Transport and Spectroscopy in Conjugated Molecules: Two Properties and a Single Rationale

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01122




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[ASAP] Steering Molecular Dynamics Simulations of Membrane-Associated Proteins with Neutron Reflection Results

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00136




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[ASAP] Dissecting the Dynamics during Enzyme Catalysis: A Case Study of Pin1 Peptidyl-Prolyl Isomerase

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01279




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[ASAP] <sup>13</sup>C NMR Relaxation Analysis of Protein GB3 for the Assessment of Side Chain Dynamics Predictions by Current AMBER and CHARMM Force Fields

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00050




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[ASAP] Bottom-Up Nonempirical Approach To Reducing Search Space in Enzyme Design Guided by Catalytic Fields

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00139




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[ASAP] Quantitative Prediction of the Structure and Viscosity of Aqueous Micellar Solutions of Ionic Surfactants: A Combined Approach Based on Coarse-Grained MARTINI Simulations Followed by Reverse-Mapped All-Atom Molecular Dynamics Simulations

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00229




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[ASAP] Update to Our Reader, Reviewer, and Author Communities—April 2020

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00394




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[ASAP] Photoinduced Double Proton Transfer in the Glyoxal–Methanol Complex Revisited: The Role of the Excited States

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00007




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[ASAP] Revealing Acquired Resistance Mechanisms of Kinase-Targeted Drugs Using an on-the-Fly, Function-Site Interaction Fingerprint Approach

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01134




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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] 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] Accurate and Efficient Prediction of NMR Parameters of Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01298




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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] 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] 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] 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] 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] 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] 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] 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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'Delhi-Mum road project offers investment chances'

The upcoming Rs 1 lakh cr Delhi-Mumbai Expressway project offers huge investment opportunities for investors, Union minister Nitin Gadkari said, urging players to invest in proposed townships & wayside amenities. The minister also exhorted industry players to look into the possibilities of setting up clusters of leather, plastic and other products along the highway.




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'New drug combo shows promise against Covid'

A two-week course of an antiviral therapy, started within 7 days of experiencing Covid-19 symptoms, may improve clinical recovery of patients and reduce their hospital stay duration, according to the first randomised trial of this triple drug combination. The treatment combination, according to the scientists, also appeared safe and well tolerated by patients.




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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.
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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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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.
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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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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Top 10 Bible Studies on Prayer for Fall 2019

Our most popular studies on prayer for fall of 2019.




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Top 10 Digital Bible Studies for Spring 2020




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8 Business Titans Reveal the Best Social Media Tactics to Promote Your Company

If you are not promoting your business on social media, you are asleep at the wheel. Here is what eight social media masters and Advisors in The Oracles told us about the channels and tactics that impact their businesses most.

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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.

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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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Influencers prepare for an Instagram without likes

With over 23,000 followers on Instagram, Sam McAllister may not have quite as big of an audience as influencers like Kim Kardashian or Lele Pons. But one of McAllisters major selling points has been his number of likes.

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Four Bold Social Media Predictions For 2020

Predicting the future of social media is always fun.

Emerging platforms, secured patents, new tactics and demographic shifts are just a few things to consider when making a prediction.

So, what is next with social media as we look ahead to 2020? Here are four big predictions on the future of social media in 2020.

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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 Approach Instagram Influencers the Right Way

Influencer marketing is on the rise, with every other marketer now trying to leverage the option to advantage.

But it is not always easy to find the right influencers of relevance to your brand - and even when you do find the good ones, it is another thing altogether to get them to work for you.

Of course, there are influencers who will simply work with any brand for money or free products, but the good ones think beyond compensation, and also care about what brands they decide to work with.

For the top influencers to work with you, they need to have a positive image of your brand, and when you first reach out to them, that is when you make that crucial first impression.

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What if Fake News Is Not the Real Problem on Social Media?

With another US Presidential election on the way in 2020, we can expect the debate around fake news to once again ramp up, and become a key focus of discussion as we look at how political influence spreads online.

What if Fake News Is Not the Real Problem on Social Media?




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16 predictions for social networks in 2020

And just like that, we have reached the final issue of the year — and also, somehow, the decade. As is tradition around here, let’s close out the year with some predictions from you about where platforms and democracy are headed in 2020 and beyond.

Thanks to everyone who contributed. Here are your thoughts, along with some of mine. This year, I’m ordering these in roughly how likely I think they are. So, the most likely things to happen at the top, and we move further into crazy town as you scroll down. Generally speaking, I feel more comfortable predicting product moves than policy shifts.

16 predictions for social networks in 2020




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The Social Network Predicted The 2010s

David Finchers The Social Network seems quite prophetic considering how the 2010s turned out. With its focus on the digitization of social interaction as well as the need for social engagement and the advantages of sociopathy in powerful people combined with the power of public shaming, The Social Network explores the contradictions that animated the culture of this decade.

The Social Network Predicted The 2010s




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Feedly is developing an AI tool to help its users prioritize articles from RSS feeds

Feedly, a popular RSS feed reader with millions of users worldwide, recently announced the creation of a new AI research assistant named Leo. Their goal with Leo is to create an AI with a set of skills that will enable it to better prioritize articles from news feeds.

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5 TED Talks Every Social Media Pro Should Watch

I also enjoy watching TED Talks to get a better understanding of the latest trends, including in digital adoption and platform usage. Social media is a constantly evolving field - it is a rare arena of marketing where the platforms may change over time (bye Vine, hello TikTok), but the overall advice seldom feels too dated. Most businesses do want their content to go viral.

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SOCIAL NETWORK MARKETING – RAPID GROWTH AT DEEP VALUE PRICE | FACEBOOK, INSTAGRAM, GOOGLE, LINKEDIN

Latest added Global Social Network Marketing Market research study by HTF MI offers detailed product outlook and elaborates market review till 2025. The market Study is segmented by key regions that is accelerating the marketization. At present, the market is sharping its presence and some of the key players in the study are Facebook, Instagram, Google, LinkedIn, Twitter, Pinterest & Tumblr etc. The study is a perfect mix of qualitative and quantitative Market data collected and validated majorly through primary data and secondary sources.

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A 3-Step Approach to Intentional Social Media Marketing

If you are not seeing results from your social media efforts, have you asked yourself why you are doing all of that—other than because everyone else is doing it?

complete article




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Feedly is developing an AI tool to help its users prioritize articles from RSS feeds

Feedly, a popular RSS feed reader with millions of users worldwide, recently announced the creation of a new AI research assistant named Leo. Their goal with Leo is to create an AI with a set of skills that will enable it to better prioritize articles from news feeds.




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