sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa [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
sa 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
sa 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
sa How much aqueous sample can an inductively coupled plasma withstand? By feeds.rsc.org Published On :: J. Anal. At. Spectrom., 2020, Accepted ManuscriptDOI: 10.1039/D0JA00070A, Technical NoteAhmed Al Hejami, John A. Burgener, Mirah Burgener, Diane BeaucheminDuring 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 Full Article
sa 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
sa 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
sa 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
sa 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
sa Sachin bats for charity By timesofindia.indiatimes.com Published On :: Tue, 19 Jan 2016 08:56:56 IST Full Article
sa Sania, Martina enter final By timesofindia.indiatimes.com Published On :: Wed, 27 Jan 2016 19:11:54 IST Full Article
sa Sania, Martina win Aus Open By timesofindia.indiatimes.com Published On :: Fri, 29 Jan 2016 13:11:31 IST Full Article
sa Sania's dream run continues By timesofindia.indiatimes.com Published On :: Sat, 30 Jan 2016 09:20:51 IST Full Article
sa The Most Captivating Brand Campaigns We Saw on Social Media in 2019 By www.rss-specifications.com Published On :: Wed, 8 Jan 2020 18:14:10 -0500 For the past decade, brands have been capitalizing on the pervasiveness of social media in consumers’ daily lives and shopping habits. And this past year was no different. Social media analytics company Unmetric found that brands that promoted messaging with edge, savvy, conviction—and occasionally dogs—won the marketing game. Of that messaging, video—particularly those with memorable storylines, guest appearances or creative approaches to addressing social issues—reined as the overall best-performing format for branded and original content, a consistent trend in their numbers since at least 2015. The Most Captivating Brand Campaigns We Saw on Social Media in 2019 Full Article
sa Bloomberg Bankrolls a Social-Media Army to Push Message By www.rss-specifications.com Published On :: Wed, 19 Feb 2020 19:41:52 -0500 Michael Bloombergs presidential campaign is hiring hundreds of workers in California to post regularly on their personal social-media accounts in support of the candidate and send text messages to their friends about him. complete article Full Article
sa 43 Covid-19 cases on Saturday, active count below 1000 in Andhra Pradesh By timesofindia.indiatimes.com Published On :: Sat, 09 May 2020 15:34:17 IST Full Article
