Tags » Computational Chemistry

What is Machine Learning and How is it Changing Physical Chemistry and Materials Science?

When I talk about artificial intelligence (AI), the usual images that come to mind are from fiction: Hal from 2001: A Space Odyssey, the cyborg from… 1,956 more words

Blog Post

Liquid TNT decomposition forms carbon clusters

It is a well known that oxygen deficient explosives generate large amounts of soot and carbon allotropes. Such is the case for TNT and TATB where some portions of potential energy is trapped in the form of carbonacous clusters. 99 more words

Energetic Materials

The curious case of an Energetic nitroaromatic

Energetic materials are known to be sensitive to pressure loadings. Some of them may decompose faster under high pressure environments while others lag behind with slower rates of decomposition. 116 more words

Energetic Materials

Hydrogen azide under pressure

Hydrogen azide is a liquid at room temperature and pressure, however being dangerously explosive, it’s properties under high temperatures and pressures remained unknown until recently ( 71 more words

Energetic Materials

Crystals are like People: their defects make them interesting

Material defects in solid crystals come in different shapes and sizes. They can originate in the synthesis or manufacturing processes, evolve with time as the material undergoes aging or can be intentionally fabricated as a tailor-made modifications. 125 more words

Energetic Materials

Tribology - New paper in JPC A

Tribology isn’t exactly an area with which us chemists are most familiar, yet chemistry has a great impact on this branch of physics of high industrial importance. 296 more words

Computational Chemistry