Imperial College London

DrKimJelfs

Faculty of Natural SciencesDepartment of Chemistry

Senior Lecturer
 
 
 
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Contact

 

+44 (0)20 7594 3438k.jelfs Website

 
 
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Location

 

207AMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Turcani:2018:10.1002/jcc.25377,
author = {Turcani, L and Berardo, E and Jelfs, KE},
doi = {10.1002/jcc.25377},
journal = {Journal of Computational Chemistry},
pages = {1931--1942},
title = {stk : A Python toolkit for supramolecular assembly},
url = {http://dx.doi.org/10.1002/jcc.25377},
volume = {39},
year = {2018}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - A tool for the automated assembly, molecular optimization and property calculationof supramolecular materials is presented. stk is a modular, extensible and open-sourcePython library that provides a simple Python API and integration with third partycomputational codes. stk currently supports the construction of linear polymers, smalllinear oligomers, organic cages in multiple topologies, and covalent organic frameworks(COFs) in multiple framework topologies, but is designed to be easy to extend to new,unrelated, supramolecules or new topologies. Extension to metal-organic frameworks(MOFs), metallocycles or supramolecules, such as catenanes, would be straightforward.Through integration with third party codes, stk offers the user the opportunity to explorethe potential energy landscape of the assembled supramolecule and then calculatethe supramolecule’s structural features and properties. stk provides support for highthroughputscreening of large batches of supramolecules at a time. The source code ofthe program can be found at https://github.com/supramolecular-toolkit/stk.
AU - Turcani,L
AU - Berardo,E
AU - Jelfs,KE
DO - 10.1002/jcc.25377
EP - 1942
PY - 2018///
SN - 0192-8651
SP - 1931
TI - stk : A Python toolkit for supramolecular assembly
T2 - Journal of Computational Chemistry
UR - http://dx.doi.org/10.1002/jcc.25377
UR - http://hdl.handle.net/10044/1/60369
VL - 39
ER -