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[ASAP] Insight into the Origin of Chiral-Induced Spin Selectivity from a Symmetry Analysis of Electronic Transmission

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01078




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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] Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00126




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[ASAP] Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01256




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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] 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] 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] 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] 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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[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] 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] 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] 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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Narco-terrorist held; funded terror in J&K

The NIA said that the agency along with Punjab and Haryana police arrested Ranjit Singh, allegedly a notorious narco-terrorist, on Saturday as he was acting as a conduit for Pakistan-based groups to push drugs into India and the money generated was used for terror activities. Singh, who has been on the run for nearly a year, was arrested from Sirsa, the NIA said.




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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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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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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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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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The matrix effect in TOF-SIMS analysis of two-element inorganic thin films

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/C9JA00428A, Paper
Agnieszka Priebe, Tianle Xie, Gerhard Bürki, Laszlo Pethö, Johann Michler
Investigation of the matrix effect in Zr-based two-element alloys under continuous bombardment of a Ga+ primary ion beam in a study of ionization probability towards exploring the potential and limitations of gas-assisted TOF-SIMS.
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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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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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.
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 10 Bible Studies on Revelation for Fall 2019

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




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In India Social media platforms to follow code of ethics in all future elections

In India Social media platforms like Facebook, Twitter and WhatsApp have agreed to follow the "voluntary code of ethics" in all future elections, including the upcoming Maharashtra and Haryana assembly polls, the Election Commission said on Thursday.

The code, which was derived to act against paid advertisements that violate norms set by the Election Commission, came into force on March 20 in the last Lok Sabha polls.

complete article




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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.

complete article




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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.

complete article




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4 Ways to Develop Healthy Social Media Habits

Do you feel bad after using social media? If you do, chances are you don’t have healthy habits when it comes to using it. So when you use social media, you’re harming your wellbeing in the process.

Luckily there are a few things you can do to develop the right mindset and healthy habits to make you a happier, healthier social media user. Here are a few tips.

1. Moderate your use.
Social media is an excellent tool to not only connect the world, but give creators freedom to express themselves and build communities around their work. However, it also has a dark side.

4 Ways to Develop Health Social Media Habits




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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.

complete article




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Emerging Social Media Channels & Trends

Social media trends are like friends; they come and go.

However, the best friends and trends end up sticking around and evolving into permanent parts of our lives with qualities such as integrity, dependability, trust, quality and even ROI.

complete article




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Emerging Social Media Channels & Trends

Social media trends are like friends; they come and go.

However, the best friends and trends end up sticking around and evolving into permanent parts of our lives with qualities such as integrity, dependability, trust, quality and even ROI.

The bad friends and trendamies need to get weeded out before too much time, and resources get depleted.

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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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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How social media feels about the coronavirus

An Italian-based artificial intelligence company is regularly analyzing social media posts about the coronavirus for their emotional content.

Why it matters: Classifying tens of thousands of posts by their emotional tone provides a snapshot of how people feel about the pandemic. Spoiler alert: not great!

How it works: Expert System specializes in semantics and natural language reading, a branch of AI involving computer systems that attempt to make sense of written language.

In doing so, a computer can rapidly analyze vast amounts of the written word — like, for example, a day's worth of social media posts about the COVID-19 pandemic.
For the past few weeks, Expert System has been collecting English language social media posts each day that feature frequently used hashtags like #coronalockdown and #covid19. Its AI can extract the emotional content of those posts, which is then analyzed and interpreted by Sociometrica.




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




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'Inhuman' comments about Amit Shah's health 'extremely condemnable': JP Nadda




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Rodney Harrison: Jarrett Stidham must prove himself to earn trust

Jarrett Stidham seems likely to get a chance to prove himself as the New England Patriots' next franchise quarterback. But Patriots Hall of Famer Rodney Harrison isn't ready to trust the second-year passer just yet.




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Patriots sign draft picks Devin Asiasi and Michael Onwenu to contracts

The New England Patriots have been rapidly locking up their draft picks in the wake of the 2020 NFL Draft. They signed two more to contracts on Friday.