Rep:Extended Systems

UNIX

Learning the basics of the UNIX shell language using Terminal on Mac OSX following the tutorials given here:
http://www.ee.surrey.ac.uk/Teaching/Unix/
Wrote an AppleScript for logging into the cx1 node File:Cx1.login.app.zip

Cycloaddtion of quinodimethane to (5,5)-SWCNT

ONIOM (B3LYP/6-31G(d):AM1) Model System: Guess TS Structure

Jmol TS guess structure for cycloaddition of quinodimethane onto the sidewall of a (5,5)-SWCNT

The above structures are the input files for an optimisation calculation using ONIOM (B3LYP/6-21G(D):AM1), where the ball and stick parts represent the high level of theory layer (DFT) and the the wire frame represents the low level layer (semi-empirical).