Prof. Herbert Sixta Prof. Susanne Wiedmer
Sixta_Collab Susanne_Collab
Dr. Lasse Kyllönen Prof. Emily Cranston
LasseKyllonen_Collab EmilyCranston_Collab
Dr. Seema Singh Prof. Timo Repo
Seema_Collab TimoRepo_Collab
Dr. Michael Hummel Dr. Jesus Perea-Buceta
MichaelHummel_Collab Jesus_Collab
 Prof. Martin Lawoko
Screen Shot 2015-10-26 at 15.21.47


Recent Posts

Visualisation of Energies from a Transition-State (NEB) Search using Terachem

This python ( script ( can be used for parsing the neb_*.xyz ouput geometries (where * is the geometry frame number) from a nudged elastic band (NEB) ‘transition-state’ search in Terachem ( It extracts the energies (in Hartrees) for each frame from the xyz files and plots them using matplotlib ( for quick viewing.

  1. Visualisation of Energies from Geometry Optimisations using TeraChem Leave a reply
  2. Visualisation of Energies from a Potential Energy Surface (PES) Scan using Terachem Leave a reply
  3. ‘Angewandte Chemie’ article on ‘On the Mechanism of the Reactivity of 1,3‐Dialkylimidazolium Salts under Basic to Acidic Conditions: A Combined Kinetic and Computational Study’ Leave a reply
  4. ‘ACS Sus. Chem. Eng.’ article on ‘High-Performance Acetylated Ioncell-F Fibers with Low Degree of Substitution’ Leave a reply
  5. ‘J. Chromatog. A.’ article on ‘Phosphonium ionic liquid immobilized to silica monolith as stationary phase for hydrophilic interaction chromatography’ Leave a reply
  6. ‘Biomacromolecules’ article on ‘Liquid-State NMR Analysis of Nanocelluloses’ Leave a reply
  7. ‘Biomacromolecules’ article on ‘Cellulosic fibre dissolution kinetics using micrscopy and image processing’ Leave a reply
  8. ‘ACS App. Mater. Interfaces’ article on ‘Superhydrophobic Paper from Nanostructured Fluorinated Cellulose Esters’ Leave a reply
  9. ‘Chemistry A European J.’ article on ‘Correlation between Ionic Liquid Cytotoxicity and Liposome–Ionic Liquid Interactions’ Leave a reply