Imperial College London
Professor Pantelides

Professor Pantelides

Faculty of Engineering, Department of Chemical Engineering

Professor
 
 
 
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Contact

 

+44 (0)20 7594 5622c.pantelides

 
 
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Location

 

C401Roderic Hill BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Adjiman:2018:10.1039/c8fd00064f,
author = {Adjiman, CSJ and Pantelides, C and Gatsiou, CA},
doi = {10.1039/c8fd00064f},
journal = {Faraday Discussions},
pages = {297--323},
title = {Repulsion-dispersion parameters for the modelling of organic molecular crystals containing N, O, S and Cl},
url = {http://dx.doi.org/10.1039/c8fd00064f},
volume = {211},
year = {2018}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - In lattice energy models that combine ab initio and empirical components, it is important to ensureconsistency between these components so that meaningful quantitative results are obtained.  Amethod for deriving parameters of atom-atom repulsion dispersion potentials for crystals, tailoredto different ab initio models is presented.  It is based on minimization of the sum of squared de-viations between experimental and calculated structures and energies.  The solution algorithmis designed to avoid convergence to local minima in the parameter space by combining a deter-ministic low-discrepancy sequence for the generation of multiple initial parameter guesses withan efficient local minimization algorithm. The proposed approach is applied to derive transferableexp-6 potential parameters suitable for use in conjunction with a distributed multipole electrostaticsmodel derived from isolated molecule charge densities calculated at the M06/6-31G(d,p) level oftheory.  Data for hydrocarbons, azahydrocarbons, oxohydrocarbons, organosulphur compoundsand chlorohydrocarbons are used for the estimation.  A good fit is achieved for the new set ofparameters with a mean absolute error in sublimation enthalpies of 4.1 kJ/mol and an averagermsd15of 0.31 Å. The parameters are found to perform well on a separate cross-validation set of39 compounds.
AU  - Adjiman,CSJ
AU  - Pantelides,C
AU  - Gatsiou,CA
DO  - 10.1039/c8fd00064f
EP  - 323
PY  - 2018///
SN  - 1359-6640
SP  - 297
TI  - Repulsion-dispersion parameters for the modelling of organic molecular crystals containing N, O, S and Cl
T2  - Faraday Discussions
UR  - http://dx.doi.org/10.1039/c8fd00064f
UR  - http://hdl.handle.net/10044/1/59762
VL  - 211
ER  -
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