Collaborators

Prof. Herbert Sixta Prof. Susanne Wiedmer
Sixta_Collab Susanne_Collab
Dr. Lasse Kyllönen Prof. Emily Cranston
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Dr. Seema Singh Prof. Timo Repo
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Dr. Michael Hummel Dr. Jesus Perea-Buceta
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 Prof. Martin Lawoko
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Recent Posts

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

This python (python.org) script (neb_energies.py) 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 (petachem.com). It extracts the energies (in Hartrees) for each frame from the xyz files and plots them using matplotlib (matplotlib.org) 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