Now showing items 491-510 of 1005

• #### Machine Assisted Organic Synthesis ﻿

(Wiley, 2015)
For this new review we describe how the advent of machines is impacting on organic synthesis programs with particular emphasis on the practical issues associated with chemical reactor design. In the rapidly changing, ...
• #### Machine learning landscapes and predictions for patient outcomes ﻿

(Royal Society Publishing, 2017-07-01)
The theory and computational tools developed to interpret and explore energy landscapes in molecular science are applied to the landscapes defined by local minima for neural networks. These machine learning landscapes ...
• #### Machine learning prediction for classification of outcomes in local minimisation ﻿

(Elsevier, 2017-01-01)
Machine learning schemes are employed to predict which local minimum will result from local energy minimisation of random starting configurations for a triatomic cluster. The input data consists of structural information ...
• #### Machines vs Malaria: a flow-based preparation of the drug candidate OZ439 ﻿

(ACS, 2015-06-16)
An efficient preparation of the antimalarial drug candidate OZ439, which was obtained by integrating a machine-assisted approach with batch processes, is reported. This approach allows a rapid and cost-effective production ...
• #### Mapping SERS in CB:Au Plasmonic Nanoaggregates ﻿

(2017-11-15)
In order to optimize surface-enhanced Raman scattering (SERS) of noble metal nanostructures for enabling chemical identification of analyte molecules, careful design of nanoparticle structures must be considered. We spatially ...
• #### Mapping the Inhomogeneous Electrochemical Reaction Through Porous LiFePO4-Electrodes in a Standard Coin Cell Battery ﻿

(ACS, 2015-02-27)
[Image - see article] Nanosized, carbon-coated LiFePO4 (LFP) is a promising cathode for Li-ion batteries. However, nano-particles are problematic for electrode design, optimized electrodes requiring high tap densities, ...
• #### Mass Spectrometry Characterization of Peroxycarboxylic Acids as Proxies for Reactive Oxygen Species and Highly Oxygenated Molecules in Atmospheric Aerosols ﻿

(American Chemical Society, 2017-03-07)
A significant fraction of atmospheric aerosol particles is composed of organic material with a highly complex but poorly characterized composition. For a better understanding of aerosol effects and processes in the atmosphere, ...
• #### Mass spectrometry for fragment screening. ﻿

(2017-11-08)
• #### Mass Spectrometry Reveals Protein Kinase CK2 High-Order Oligomerization via the Circular and Linear Assembly ﻿

(American Chemical Society, 2016-03-21)
CK2 is an intrinsically active protein kinase that is crucial for cellular viability. However, conventional kinase regulatory mechanisms do not apply to CK2, and its mode of regulation remains elusive. Interestingly, CK2 ...
• #### Match-Making Reactors to Chemistry: A Continuous Manufacturing-Enabled Sequence to a Key Benzoxazole Pharmaceutical Intermediate ﻿

(American Chemical Society, 2017-10-23)
The focus of this study was to develop a chemical reaction sequence toward a key benzoxazole building block, required for clinical manufacturing of a lead candidate in the respiratory disease area. The chemistry consisted ...
• #### Materials’ Methods: NMR in Battery Research ﻿

(American Chemical Society, 2017-01-10)
Improving electrochemical energy storage is one of the major issues of our time. The search for new battery materials together with the drive to improve performance and lower cost of existing and new batteries is not without ...
• #### Maximizing gain in high-throughput screening using conformal prediction ﻿

Iterative screening has emerged as a promising approach to increase the efficiency of screening campaigns compared to traditional high throughput approaches. By learning from a subset of the compound library, inferences ...
• #### Measurement of the 13 C isotopic signature of methane emissions from Northern European wetlands ﻿

Isotopic data provide powerful constraints on regional and global methane emissions and their source profiles. However, inverse modeling of spatially-resolved methane flux is currently constrained by a lack of information ...

(2017-03)
• #### Measurements of δ$^{13}$C in CH$_{4}$ and using particle dispersion modeling to characterize sources of Arctic methane within an air mass ﻿

(AGU Publications, 2016-12-16)
A stratified air mass enriched in methane (CH$_{4}$) was sampled at ~600 m to ~2000 m altitude, between the north coast of Norway and Svalbard as part of the Methane in the Arctic: Measurements and Modelling campaign on ...
• #### Mechanism and Origins of Stereoselectivity in the Cinchona Thiourea- and Squaramide-Catalyzed Asymmetric Michael Addition of Nitroalkanes to Enones ﻿

(American Chemical Society, 2017-04-21)
We report density functional theory calculations that examine the mechanism and origins of stereoselectivity of Soós' landmark discovery from 2005 that cinchona thioureas catalyze the asymmetric Michael addition of ...
• #### Mechanism of two-step vapour–crystal nucleation in a pore ﻿

(Taylor & Francis, 2015-04-15)
We present a numerical study of the effect of hemispherical pores on the nucleation of Lennard–Jones crystals from the vapour phase. As predicted by Page and Sear, there is a narrow range of pore radii, where vapour–liquid ...
• #### Mechanistic insights into a BINOL-derived phosphoric acid-catalyzed asymmetric Pictet-Spengler reaction ﻿

(ACS, 2015-02-05)
The reaction of tryptamine and (2-oxocyclohexyl)acetic acid can be catalyzed by 3,3′-bis(triphenylsilyl)-1,1′-bi-2-naphthol phosphoric acid to give an asymmetric β-carboline. This reaction was first studied by Holloway et ...
• #### Mechanistic insights into sodium storage in hard carbon anodes using local structure probes ﻿

(Royal Society of Chemistry, 2016-10-28)
Operando $^{23}$Na solid-state NMR and pair distribution function analysis experiments provide insights into the structure of hard carbon anodes in sodium-ion batteries. Capacity results from "diamagnetic" sodium ions first ...

(2016-12)