en 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
en ITC, some unions lock horns over work during coronavirus, documents reveal By economictimes.indiatimes.com Published On :: 2020-05-04T16:47:34+05:30 The workforce problems at two ITC food plants - one in Pune in the western state of Maharashtra and another in the southern state of Karnataka - show how labour issues weigh on Indian firms after a nationwide coronavirus lockdown forced thousands of workers to go back to their villages. Full Article
en 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
en [ASAP] Variational Density Fitting with a Krylov Subspace Method By feedproxy.google.com Published On :: Mon, 20 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01212 Full Article
en [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
en [ASAP] Relativistic Two-Component Multireference Configuration Interaction Method with Tunable Correlation Space By feedproxy.google.com Published On :: Tue, 21 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01290 Full Article
en [ASAP] Dissecting the Dynamics during Enzyme Catalysis: A Case Study of Pin1 Peptidyl-Prolyl Isomerase By feedproxy.google.com Published On :: Tue, 21 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01279 Full Article
en [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
en [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
en [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
en [ASAP] Near-Linear Scaling in DMRG-Based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T) By feedproxy.google.com Published On :: Thu, 23 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00065 Full Article
en [ASAP] Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids By feedproxy.google.com Published On :: Fri, 24 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01256 Full Article
en [ASAP] Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark By feedproxy.google.com Published On :: Fri, 24 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01294 Full Article
en [ASAP] Exploiting a Mechanical Perturbation of a Titin Domain to Identify How Force Field Parameterization Affects Protein Refolding Pathways By feedproxy.google.com Published On :: Fri, 24 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00080 Full Article
en [ASAP] Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD By feedproxy.google.com Published On :: Mon, 27 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00192 Full Article
en [ASAP] Tight-Binding Modeling of Uranium in an Aqueous Environment By feedproxy.google.com Published On :: Mon, 27 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00089 Full Article
en [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
en [ASAP] Accurate and Efficient Prediction of NMR Parameters of Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method By feedproxy.google.com Published On :: Wed, 29 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01298 Full Article
en [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
en [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
en [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
en [ASAP] Introducing Virtual Oligomerization Inhibition to Identify Potent Inhibitors of Aß Oligomerization By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00185 Full Article
en [ASAP] Implementation of Coherent Switching with Decay of Mixing into the SHARC Program By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00112 Full Article
en [ASAP] Efficient Analytic Second Derivative of Electrostatic Embedding QM/MM Energy: Normal Mode Analysis of Plant Cryptochrome By feedproxy.google.com Published On :: Tue, 05 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01145 Full Article
en [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
en [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
en [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
en [ASAP] OPUS-Fold: An Open-Source Protein Folding Framework Based on Torsion-Angle Sampling By feedproxy.google.com Published On :: Wed, 06 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00186 Full Article
en [ASAP] Generalized Moment Correction for Long-Ranged Electrostatics By feedproxy.google.com Published On :: Thu, 07 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01003 Full Article
en [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
en [ASAP] Electronic Structure of Multicomponent Organic Molecular Materials: Evaluation of Range-Separated Hybrid Functionals By feedproxy.google.com Published On :: Fri, 08 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00138 Full Article
en [ASAP] Charge Interactions Modulate the Encounter Complex Ensemble of Two Differently Charged Disordered Protein Partners of KIX By feedproxy.google.com Published On :: Fri, 08 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01264 Full Article
en [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
en [ASAP] Spin–Orbit Matrix Elements for a Combined Spin-Flip and IP/EA approach By feedproxy.google.com Published On :: Fri, 08 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00103 Full Article
en '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
en 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
en Centre, Bengal in tussle over migrant trains By timesofindia.indiatimes.com Published On :: Sat, 09 May 2020 11:38:35 GMT 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. Full Article
en 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
en The high-accuracy prediction of carbon content in semi-coke by laser-induced breakdown spectroscopy By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Advance ArticleDOI: 10.1039/C9JA00443B, PaperXiangjun Xu, Angze Li, Xianshuang Wang, Chunjie Ding, Suling Qiu, Yage He, Tianqi Lu, Feng He, Bingsuo Zou, Ruibin LiuLIBS 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
en 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
en ‘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
en 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
en 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
en 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
en Portable Photochemical Vapor Generation-Microwave Plasma Optical Emission Spectrometer By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Accepted ManuscriptDOI: 10.1039/D0JA00104J, Technical NoteYujia Deng, Wen Zeng, Xiaoming Jiang, Xiandeng HouA low power microwave plasma torch as an excitation source was combined with photochemical vapor generation (PVG) and a miniaturized charge-coupled device to construct a portable optical emission spectrometer. The...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
en 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
en The matrix effect in TOF-SIMS analysis of two-element inorganic thin films By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Advance ArticleDOI: 10.1039/C9JA00428A, PaperAgnieszka Priebe, Tianle Xie, Gerhard Bürki, Laszlo Pethö, Johann MichlerInvestigation 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 Full Article
en Ultra-sensitive determination of antimony valence by solution cathode glow discharge optical emission spectrometry coupled with hydride generation By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Advance ArticleDOI: 10.1039/D0JA00009D, PaperMingyue Zhao, Xiaoxu Peng, Bingcheng Yang, Zheng WangAn ultra-sensitive solution cathode glow discharge-optical emission spectrometry (SCGD-OES) method coupled with hydride generation (HG) for the determination of antimony valence is described.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
en 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
en Feasibility study on application of Laser Induced Breakdown Spectroscopy for detection & identification of failed fuel pin and sodium-water reaction in Fast Reactors By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Accepted ManuscriptDOI: 10.1039/D0JA00077A, PaperNamitha J., Ujjwal Kumar Maity, Thangaraj Selvalakshmi, Manoravi Periasamy, Ashok Kumar G. V. S., Joseph M, Nagarajan SivaramanIn 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 Full Article
