or [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
or [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
or [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
or [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
or [ASAP] Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field By feedproxy.google.com Published On :: Mon, 27 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00057 Full Article
or [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
or [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
or [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
or [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
or [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
or [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
or [ASAP] Reduced-Order Modeling Approach for Electron Transport in Molecular Junctions By feedproxy.google.com Published On :: Tue, 05 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01090 Full Article
or [ASAP] Direct Unconstrained Variable-Metric Localization of One-Electron Orbitals By feedproxy.google.com Published On :: Tue, 05 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01286 Full Article
or [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
or [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
or [ASAP] Markov State Model Analysis of Haloperidol Binding to the D<sub>3</sub> Dopamine Receptor By feedproxy.google.com Published On :: Wed, 06 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00013 Full Article
or [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
or [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
or [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
or [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
or [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
or [ASAP] Artificial Neural Networks Applied as Molecular Wave Function Solvers By feedproxy.google.com Published On :: Fri, 08 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01132 Full Article
or [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
or [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
or Vizag gas leak: Situation 'normal' says AP govt By timesofindia.indiatimes.com Published On :: Sat, 09 May 2020 11:26:37 GMT The Andhra Pradesh government on Saturday said the situation was "normal" in RR Venkatapuram village, where a styrene vapour leak from the LG Polymers plant claimed 12 lives and left over 300 people hospitalized with various ailments. Full Article
or 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
or 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
or Narco-terrorist held; funded terror in J&K By timesofindia.indiatimes.com Published On :: Sat, 09 May 2020 11:19:57 GMT 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. Full Article
or 302 trains run so far for migrants: Railways By timesofindia.indiatimes.com Published On :: Sat, 09 May 2020 12:10:54 GMT The Indian Railways has operated 302 ‘Shramik Special' trains since May 1 and ferried home more than 3 lakh migrants stranded in various parts of the country amid the coronavirus-induced lockdown, officials said. The national transporter has planned to operate 47 trains on Saturday, out of which 34 trains have already departed, they said. Full Article
or 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
or 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
or ‘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
or Iso-Compass: new freeware software for isotopic data reduction of LA-MC-ICP-MS By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Advance ArticleDOI: 10.1039/D0JA00084A, Technical NoteWen Zhang, Zhaochu Hu, Yongsheng LiuNew freeware, Iso-Compass, is developed specifically to process the isotope data from LA-MC-ICP-MS and MC-ICP-MS.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
or 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
or Inductively coupled plasma mass spectrometry coupled to cation exchange chromatography for the determination of trace nickel in alkaline electrolyte By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Advance ArticleDOI: 10.1039/D0JA00071J, Technical NoteLukas Miner, Diane BeaucheminCone 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 Full Article
or 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
or 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
or 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
or 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
or Secondary Ion Mass Spectrometry for Biological Applications By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Advance ArticleDOI: 10.1039/D0JA90020F, EditorialDirk SchaumlöffelDirk Schaumlöffel introduces the JAAS themed collection on Secondary Ion Mass Spectrometry for Biological Applications.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
or 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
or 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
or A total consumption (up to 75 μL min−1) infrared-heated sample introduction system for inductively coupled plasma optical emission spectrometry By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Advance ArticleDOI: 10.1039/D0JA00068J, PaperAhmed Al Hejami, Mirah J. Burgener, John Burgener, Diane BeaucheminA 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 Full Article
or 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
or 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
or 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
or 09/23:39 EST Marine Wind Warning Summary for Queensland By www.bom.gov.au Published On :: Sat, 09 May 2020 13:39:54 GMT Full Article
or Top 10 Bible Studies from James for Fall 2019 By feeds.christianitytoday.com Published On :: Mon, 19 Aug 2019 08:00:00 PDT This fall’s top ten list cover a variety of bible studies on James. Each curriculum gives you resources to lead a group study, but is also perfect as your own personal study. Full Article
or Top 10 Bible Studies on Revelation for Fall 2019 By feeds.christianitytoday.com Published On :: Mon, 19 Aug 2019 08:00:00 PDT 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. Full Article
or Top 10 Bible Studies on Prayer for Fall 2019 By feeds.christianitytoday.com Published On :: Mon, 19 Aug 2019 08:00:00 PDT Our most popular studies on prayer for fall of 2019. Full Article
