Visit to Samara

It’s -8 degC outside and I just finished giving a presentation at the Samara Center for Theoretical Materials Science entitled, “Other than the weather, what brings you to Samara?… a.k.a. …

Welcome to Hasnain!

Hasnain is an NTU Vice-Chancellor’s PhD Scholar who joins our group to study nanocomposites as sensors.

New Publication in CrystEngComm

O(−)⋯C interactions and bond formation in 1-naphtholate anions with peri-located electrophilic carbon centres How do you catch a bond forming? In this paper we nearly found the point where “not …

New Publication in Angew. Chemie!

A Nitrogen‐Rich 2D sp2‐Carbon‐Linked Conjugated Polymer Framework as a High‐Performance Cathode for Lithium‐Ion Batteries Porous carbon materials should be great to use in batteries – they’re light and their porosity …

Looking for a postdoc

Like python, databases and masses of ab initio calculations? I’m looking for a postdoc for two years to work on my project, “Origin and Mechanisms of Flexibility in Molecular Framework …

Welcome to Maryam

Welcome to Maryam who has just joined my group as a PhD student. She’ll be building a force field to calculate the adsorption of complex molecules.

EPSRC Proposal Successful!

My EPSRC proposal, “Origin and Mechanisms of Flexibility in Molecular Framework Materials: A Data-driven, Graph Theoretical Approach” was awarded today! In this project we will examine in detail the Secondary …

Today’s favourite hack: ${f%.*}

In bash, ${f%.*} gives the basename of a file, minus the extension. Use in bash one-liners like: for f in *xyz; do cat header $f >${f%.*}.inp ;done