In this work, covalent hydration energies for a variety of azanaphthalenes and purine analogs have been calculated using a variety of quantum chemical methods. On the basis of these results, we recommend the CPCM(UA0)-B3LYP/6-31+G(d,p) level for rapid prediction of covalent hydration energies. However, we caution the use of this methodology for computing covalent hydration energies for fluorine...

Quantum chemical calculations (DFT, SCS-MP2) show that the relative energies of the four principal alanine conformations are only marginally altered by the introduction of a single fluorine substituent into the methyl group. The fluorine gauche effect and attractive interactions of fluorine to the O-H or N-H moieties (formation of hydrogen bridges) do stabilize particular conformers of 3-fluoro...

Distance-based learning methods, like clustering and SVMs, are dependent on good distance metrics. This paper does unsupervised metric learning in the context of clustering. We seek transformations of data which give clean and well separated clusters where clean clusters are those for which membership can be accurately predicted. The transformation (hence distance metric) is obtained by minimiz...

8-Hydroxy-2-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-7-quinoline carboxylic acid and 8-hydroxy-2-[2-(3-methoxy-4-hydroxyphenyl)ethenyl]-7-quinoline carboxylic acid inhibit the processing and strand transfer reactions catalyzed by HIV-1 integrase with an IC50 of 2 microM. Some of their spectral properties are briefly reported. Their fluorescence is so weak that it is of no use in an experimental d...

Abstract The power lithium battery generates a lot of heat during working, whose dissipation performance will directly affect its working and safety. In order to study the characteristics batteries, this paper, module structure based on phase change material(PCM) was designed, two-dimensional generation model transfer PCMs were established. Then, geometric model, grid division size correlation ...

Molten salts have been widely used as energy storage materials in medium- and high-temperature thermal storage. However, pure salt commonly suffers from low conductivity many conventional methods of heat transfer enhancement do not apply due to the serious corrosion extremely high temperature. In current study, open-cell SiC ceramic foam was integrated with solar (60wt% NaNO3 + 40wt% KNO3) enha...

In order to improve the performance of a battery thermal management system (BTMS) based on phase change material (PCM), expanded graphite (EG) is added paraffin form composite PCM (CPCM), and embedded aluminum fins are coupled with liquid cooling enhance heat transfer. A generation model for lithium-ion batteries (LIBs) established verified by experiments. The performances four BTMS designs wer...