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Developing accurate molecular mechanics force fields for conjugated molecular systems
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Do, Hainam and Troisi, Alessandro (2015) Developing accurate molecular mechanics force fields for conjugated molecular systems. Physical Chemistry Chemical Physics, 17 (38). pp. 25123-25132. doi:10.1039/C5CP04328J ISSN 1463-9076.
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WRAP_0483109-ch-141116-ffpapershorter_27aug2015.pdf - Accepted Version - Requires a PDF viewer. Download (1526Kb) |
Official URL: http://dx.doi.org/10.1039/C5CP04328J
Abstract
A rapid method to parameterize the intramolecular component of classical force fields for complex conjugated molecules is proposed. The method is based on a procedure of force matching with a reference electronic structure calculation. It is particularly suitable for those applications where molecular dynamics simulations are used to generate structures that are therefore analysed by electronic structure methods, because it is possible to build force fields that are consistent with electronic structure calculations that follow classical simulations. Such applications are commonly encountered in organic electronics, spectroscopy of complex systems and photobiology (e.g. photosynthetic systems). We illustrate the method by parameterizing the force fields of a molecule used in molecular semiconductors (2,2-dicyanovinyl-capped S,N-heteropentacene or DCV-SN5), a polymeric semiconductor (thieno[3,2-b]thiophene-diketopyrrolopyrrole TT-DPP) and a chromophore embedded in a protein environment (15,16-dihydrobiliverdin or DBV) where several hundreds of parameters need to be optimized in parallel.
Item Type: | Journal Article | ||||||||||
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Subjects: | Q Science > QC Physics Q Science > QH Natural history T Technology > TK Electrical engineering. Electronics Nuclear engineering |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||||
Library of Congress Subject Headings (LCSH): | Organic electronics, Spectrum analysis, Photobiology | ||||||||||
Journal or Publication Title: | Physical Chemistry Chemical Physics | ||||||||||
Publisher: | Royal Society of Chemistry | ||||||||||
ISSN: | 1463-9076 | ||||||||||
Official Date: | 14 October 2015 | ||||||||||
Dates: |
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Volume: | 17 | ||||||||||
Number: | 38 | ||||||||||
Page Range: | pp. 25123-25132 | ||||||||||
DOI: | 10.1039/C5CP04328J | ||||||||||
Status: | Peer Reviewed | ||||||||||
Publication Status: | Published | ||||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||||
Date of first compliant deposit: | 16 November 2016 | ||||||||||
Date of first compliant Open Access: | 17 November 2016 | ||||||||||
Funder: | European Research Council (ERC) | ||||||||||
Grant number: | Grant βESTYMAβ |
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