es Safer zones running out of non-essentials By economictimes.indiatimes.com Published On :: 2020-05-04T01:05:42+05:30 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. Full Article
es Spice oleoresin industry survives covid-19 scare By economictimes.indiatimes.com Published On :: 2020-05-04T11:05:56+05:30 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. Full Article
es Hygiene business in India impacted by shutdowns, though overall growth good: Reckitt Benckiser By economictimes.indiatimes.com Published On :: 2020-05-04T17:50:43+05:30 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. Full Article
es Dabur India resumes production at all manufacturing locations By economictimes.indiatimes.com Published On :: 2020-05-05T21:31:51+05:30 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. Full Article
es [ASAP] Transport and Spectroscopy in Conjugated Molecules: Two Properties and a Single Rationale By feedproxy.google.com Published On :: Mon, 20 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01122 Full Article
es [ASAP] Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT By feedproxy.google.com Published On :: Mon, 20 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00086 Full Article
es [ASAP] Steering Molecular Dynamics Simulations of Membrane-Associated Proteins with Neutron Reflection Results By feedproxy.google.com Published On :: Tue, 21 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00136 Full Article
es [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 By feedproxy.google.com Published On :: Wed, 22 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00055 Full Article
es [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 By feedproxy.google.com Published On :: Thu, 23 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00050 Full Article
es [ASAP] Bottom-Up Nonempirical Approach To Reducing Search Space in Enzyme Design Guided by Catalytic Fields By feedproxy.google.com Published On :: Thu, 23 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00139 Full Article
es [ASAP] Update to Our Reader, Reviewer, and Author Communities—April 2020 By feedproxy.google.com Published On :: Thu, 23 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00394 Full Article
es [ASAP] Photoinduced Double Proton Transfer in the Glyoxal–Methanol Complex Revisited: The Role of the Excited States By feedproxy.google.com Published On :: Thu, 23 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00007 Full Article
es [ASAP] Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields By feedproxy.google.com Published On :: Thu, 23 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00126 Full Article
es [ASAP] Revealing Acquired Resistance Mechanisms of Kinase-Targeted Drugs Using an on-the-Fly, Function-Site Interaction Fingerprint Approach By feedproxy.google.com Published On :: Fri, 24 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01134 Full Article
es [ASAP] Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation By feedproxy.google.com Published On :: Tue, 28 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01061 Full Article
es [ASAP] Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo By feedproxy.google.com Published On :: Wed, 29 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00070 Full Article
es [ASAP] Nuclear Quantum Effects from the Analysis of Smoothed Trajectories: Pilot Study for Water By feedproxy.google.com Published On :: Wed, 29 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b00703 Full Article
es [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 By feedproxy.google.com Published On :: Thu, 30 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00191 Full Article
es [ASAP] Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods By feedproxy.google.com Published On :: Thu, 30 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01300 Full Article
es [ASAP] Comparison of Spin-Flip TDDFT-Based Conical Intersection Approaches with XMS-CASPT2 By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b00917 Full Article
es [ASAP] Stability of Two-Quartet G-Quadruplexes and Their Dimers in Atomistic Simulations By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01068 Full Article
es [ASAP] Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors By feedproxy.google.com Published On :: Tue, 05 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01193 Full Article
es [ASAP] Binding Dynamics of siRNA with Selected Lipopeptides: A Computer-Aided Study of the Effect of Lipopeptides’ Functional Groups and Stereoisomerism By feedproxy.google.com Published On :: Wed, 06 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01261 Full Article
es [ASAP] Predicting Reactive Cysteines with Implicit-Solvent-Based Continuous Constant pH Molecular Dynamics in Amber By feedproxy.google.com Published On :: Wed, 06 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00258 Full Article
es [ASAP] Comprehensive Evaluation of Fourteen Docking Programs on Protein–Peptide Complexes By feedproxy.google.com Published On :: Wed, 06 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01208 Full Article
es [ASAP] A Two-Ended Data-Driven Accelerated Sampling Method for Exploring the Transition Pathways between Two Known States of Protein By feedproxy.google.com Published On :: Fri, 08 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01184 Full Article
es [ASAP] Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation By feedproxy.google.com Published On :: Fri, 08 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00268 Full Article
es 'Delhi-Mum road project offers investment chances' By timesofindia.indiatimes.com Published On :: Sat, 09 May 2020 10:46:23 GMT 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. Full Article
es TN moves SC against HC order on liquor shops By timesofindia.indiatimes.com Published On :: Sat, 09 May 2020 10:01:20 GMT 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. Full Article
es Govt revises discharge policy for Covid patients By timesofindia.indiatimes.com Published On :: Sat, 09 May 2020 05:39:13 GMT 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. Full Article
es Fake: Amit Shah doesn't have ‘bone cancer’ By timesofindia.indiatimes.com Published On :: Sat, 09 May 2020 11:18:01 GMT 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. Full Article
es Teachers to check class 10, 12 test papers at home By timesofindia.indiatimes.com Published On :: Sat, 09 May 2020 12:36:04 GMT 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. Full Article
es China conducts Covid vaccine test on monkeys By timesofindia.indiatimes.com Published On :: Sat, 09 May 2020 11:30:00 GMT 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. Full Article
es Coronavirus: TN relaxes lockdown measures further By timesofindia.indiatimes.com Published On :: Sat, 09 May 2020 11:15:55 GMT 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. Full Article
es Two Gulf returnees test Covid positive in Kerala By timesofindia.indiatimes.com Published On :: Sat, 09 May 2020 13:05:15 GMT 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. Full Article
es Live: Covid testing capacity scaled up to 95,000 per day, says Centre By timesofindia.indiatimes.com Published On :: Fri, 08 May 2020 21:27:08 GMT 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 Full Article
es Atomic fluorescence spectrometry for ultrasensitive determination of bismuth based on hydride generation – the role of excitation source, interference filter and flame atomizers By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Advance ArticleDOI: 10.1039/D0JA00043D, PaperBarbora Štádlerová, Marta Kolrosová, Jiří Dědina, Stanislav MusilA 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 Full Article
es Diagnostics of laser induced plasmas at late delay times By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Advance ArticleDOI: 10.1039/C9JA00439D, PaperL. J. Martino, C. A. D'AngeloImplementation 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 Full Article
es ‘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 By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Advance ArticleDOI: 10.1039/D0JA00066C, PaperGrant Craig, Matthew S. A. Horstwood, Helen J. Reid, Barry L. SharpGaps 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 Full Article
es Re-examination of complexation behaviors of V(V) and V(IV): experimental investigation and theoretical simulation By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Advance ArticleDOI: 10.1039/D0JA00018C, PaperHong-Yi Li, Dan-Qing Li, Yang Yang, Xie Zhang, Jiang Diao, Bing XieThis work has corrected the assumed over-assessed stability constants and tensioned stereo structures of V–EDTA complexes.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 Full Article
es Development of a method for the direct determination of fluorine in solid samples using electrothermal vaporization coupled to inductively coupled plasma optical emission spectrometry By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Advance ArticleDOI: 10.1039/D0JA00079E, Technical NotePatricia Maung, Diane BeaucheminETV-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 Full Article
es 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) By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Advance ArticleDOI: 10.1039/D0JA00026D, PaperJeyne Pricylla Castro, Edenir Rodrigues Pereira-Filho, Rasmus BroFor 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 Full Article
es Interaction of nanoparticle properties and X-ray analytical techniques By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Advance ArticleDOI: 10.1039/D0JA00049C, PaperRainer Unterumsberger, Philipp Hönicke, Yves Kayser, Beatrix Pollakowski-Herrmann, Saeed Gholhaki, Quanmin Guo, Richard E. Palmer, Burkhard BeckhoffIn 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 Full Article
es Calibration-free quantitative analysis of D/H isotopes with fs-laser filament By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Accepted ManuscriptDOI: 10.1039/D0JA00062K, PaperGenggeng Li, Huaming Hou, Pengxu Ran, Yunlong Zhao, Zhengye ZhongThe 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 Full Article
es Rapid determination of Ba isotope compositions for barites using H2O-extraction method and MC-ICP-MS By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Accepted ManuscriptDOI: 10.1039/D0JA00078G, PaperLan-Lan Tian, Ying-Zeng Gong, Wei Wei, Jin-Ting Kang, Hui-Min Yu, Fang HuangThis 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 Full Article
es High performance method for the accurate and precise determination of silicon isotopic compositions in bulk silicate rock samples using laser ablation MC-ICP-MS By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Accepted ManuscriptDOI: 10.1039/D0JA00036A, PaperChenxi Zhang, He Zhao, Wen Zhang, Tao Luo, Ming Li, Keqing Zong, Yongsheng Liu, Zhaochu HuMC-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 Full Article
es Atomic spectrometry update: review of advances in atomic spectrometry and related techniques By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Advance ArticleDOI: 10.1039/D0JA90015J, Atomic Spectrometry UpdateE. Hywel Evans, Jorge Pisonero, Clare M. M. Smith, Rex N. TaylorThis 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 Full Article
es High-resolution atomic structure of rubidium compounds in L X-ray spectral lines: a promising explores for chemical analysis By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Accepted ManuscriptDOI: 10.1039/D0JA00063A, PaperHarpreet Singh KainthThe 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 Full Article
es Evidence for Photochemical Synthesis of Fluoromethane By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Accepted ManuscriptDOI: 10.1039/D0JA00108B, CommunicationRalph E Sturgeon, Enea PaglianoPhotochemical 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...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
es Extractive separation of rare earth elements and their determination by inductively coupled plasma optical emission spectrometry in geological samples By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Accepted ManuscriptDOI: 10.1039/D0JA00190B, PaperSusanta Kumar Pradhan, Balram AmbadeA 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 Full Article