| Prof. Herbert Sixta | Prof. Susanne Wiedmer |
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| 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.
- Visualisation of Energies from Geometry Optimisations using TeraChem Leave a reply
- Visualisation of Energies from a Potential Energy Surface (PES) Scan using Terachem Leave a reply
- ‘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
- ‘ACS Sus. Chem. Eng.’ article on ‘High-Performance Acetylated Ioncell-F Fibers with Low Degree of Substitution’ Leave a reply
- ‘J. Chromatog. A.’ article on ‘Phosphonium ionic liquid immobilized to silica monolith as stationary phase for hydrophilic interaction chromatography’ Leave a reply
- ‘Biomacromolecules’ article on ‘Liquid-State NMR Analysis of Nanocelluloses’ Leave a reply
- ‘Biomacromolecules’ article on ‘Cellulosic fibre dissolution kinetics using micrscopy and image processing’ Leave a reply
- ‘ACS App. Mater. Interfaces’ article on ‘Superhydrophobic Paper from Nanostructured Fluorinated Cellulose Esters’ Leave a reply
- ‘Chemistry A European J.’ article on ‘Correlation between Ionic Liquid Cytotoxicity and Liposome–Ionic Liquid Interactions’ Leave a reply