Tags » Computational Chemistry

High pressure and small spaces create order from disorder

Our work on ethanol and water in ferrierite, published here and blogged in my previous post,  has been recently covered by MRS Bulletin in an excellent news article – “ 242 more words

Computational Chemistry

Women in #CompChem and the rest of STEM

In the past I’ve avoided this topic for various reasons. First, because I strongly believe that focusing on labels perpetuates them, and as scientists, we should always rise above them, for is science and not scientists what’s important. 940 more words

Computational Chemistry

New review on computational calculations and microwave irradaition

This review, published in Chem. Soc. Rev., provides an overview of the use of Computational Chemistry in MAOS to provide a theoretical understanding of the factors that can be used to explain the improvements in MAOS and how computational calculations can be used as a predictive tool.

Computational Chemistry

Under pressure, from chaos to order.

What happens to a liquid mixture when it is driven by pressure into an initially empty container? What if the container has an ordered pattern of molecular-sized pores? 680 more words

Computational Chemistry

Compiling VASP-GPU on MS Azure GPU VM

After a long wait, the GPU VM has become generally available on MS Azure service. I will use it to test the capability of VASP-GPU version before deciding to invest in the pricey GPU servers at our center. 246 more words

Computational Chemistry