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Organic Chemicals

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A machine learning based intramolecular potential for a flexible organic molecule.

Faraday discussions
Quantum mechanical predictive modelling in chemistry and biology is often hindered by the long time scales and large system sizes required of the computational model. Here, we employ the kernel regression machine learning technique to construct an an...

A Network Integration Method for Deciphering the Types of Metabolic Pathway of Chemicals with Heterogeneous Information.

Combinatorial chemistry & high throughput screening
AIM AND OBJECTIVE: A metabolic pathway is an important type of biological pathway, which is composed of a series of chemical reactions. It provides essential molecules and energies for living organisms. To date, several metabolic pathways have been u...

Improve the biodegradability of post-hydrothermal liquefaction wastewater with ozone: conversion of phenols and N-heterocyclic compounds.

Water science and technology : a journal of the International Association on Water Pollution Research
Hydrothermal liquefaction is a promising technology to convert wet biomass into bio-oil. However, post-hydrothermal liquefaction wastewater (PHWW) is also produced during the process. This wastewater contains a high concentration of organic compounds...