Category: Computational

3 questions explaining “What, Where and How” of the new exotic phase of matter – TOPOLOGICAL MATERIALS

We have always been told that do not compare apples and oranges! They are completely different! Well a mathematical theory based on surface of material finds them similar. This theory applied by physicists in materials research has discovered new exotic phase of matter called topological materials. In this article, learn about the unique nature of this exotic phase, approaches to make these materials and their wide-spread applications.

Let machine teach about atoms

We have been trained to be adaptive to our environment in our daily life. Same for chemists to train computers to model atoms. Let’s look at how chemists make functions adaptive to different situations!

Machine Learning for Understanding Materials Synthesis

Title: Materials Synthesis Insights from Scientific Literature via Text Extraction and Machine Learning Authors:     Edward Kim, Kevin Huang, Adam Saunders, Andrew McCallum, Gerbrand Ceder, and Elsa Olivetti Year: 2017 Journal: Chemistry of Materials The sheer volume of publications makes scientific literature a vast sea of information…

Bicarbonate Controlling the Rate of CO2 Reduction

This work shows that bicarbonate (HCO3-) is neither a general acid nor a reaction partner in the rate-limiting step of electrochemical CO2 reduction catalysis mediated by planar polycrystalline Au surfaces. Kinetic modeling studies and electrochemical experiments suggest that it acts as a proton donor in steps past the rate-limiting one and a buffer in the solution.