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Safer zones running out of non-essentials

More than 250 containers, each with 20 tonne of electronic goods, gadgets, mobile phones and accessories were stuck at various places including ports, wholesalers said.




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Spice oleoresin industry survives covid-19 scare

Indian spice oleoresins, widely used for natural colours and flavours in the food products, currently dominate the world market with over Rs 2,000 crore export. A few companies based in Kerala account for a major share of the world spice oleoresin market.




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Hygiene business in India impacted by shutdowns, though overall growth good: Reckitt Benckiser

The maker of Dettol and Lizol disinfectant reported best ever global sales growth for the March 2020 quarter as customers stocked up on hygiene products amidst the COVID-19 pandemic, with like for like growth up 13%, higher market share and strong growth in e-commerce.




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Dabur India resumes production at all manufacturing locations

In view of the fresh guidelines issued by the Ministry of Home Affairs on May 1 and after evaluating the ground situation, the company has resumed production at all manufacturing locations, Dabur India said in a regulatory filing.




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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] Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00086




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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] Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C<sub>36</sub> Fullerene and an Iron Porphyrin Model Complex

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00055




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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] 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] 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] 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] 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] Nuclear Quantum Effects from the Analysis of Smoothed Trajectories: Pilot Study for Water

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b00703




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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] 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] Stability of Two-Quartet G-Quadruplexes and Their Dimers in Atomistic Simulations

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01068




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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] 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] 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] 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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'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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TN moves SC against HC order on liquor shops

The Tamil Nadu government on Saturday moved the Supreme Court challenging an interim judgment of the Madras HC to close liquor outlets run by state-run Tasmac. Following the violations of conditions imposed by the court, the high court said no liquor shops shall be kept open till the lockdown imposed by the Centre and the state government is lifted or modified.




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Govt revises discharge policy for Covid patients

Coronavirus patients developing severe illness or having compromised immunity will have to test negative through RT-PCR test before being discharged, the health ministry said on Friday in its revised discharge policy for Covid-19 cases. Earlier, a patient was considered fit to be discharged if he/she tested negative on day 14 and then again in a span of 24 hours.




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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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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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China conducts Covid vaccine test on monkeys

Chinese scientists have claimed that they have successfully tested the country's first vaccine against Covid-19 on monkeys, which is a significant development in the race to find a cure for the virus. According to the reports, PiCoVacc, an inactivated Covid-19 vaccine candidate made by Beijing-based Sinovac Biotech, has shown promising results.




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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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Two Gulf returnees test Covid positive in Kerala

Two Indians, who were among the 363 nationals brought back to Kerala from the Gulf, have tested positive for Covid-19, chief minister Pinarayi Vijayan said on Saturday. With this, the total number of active cases has climbed to 17 in the state. The patients have been admitted to hospitals in Kozhikode and Kochi.




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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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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.
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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.
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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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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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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...
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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...
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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...
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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.
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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...
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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...
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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...
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