Uncovering radiation chemistry in the solid state through periodic density-functional calculations: confrontation with experimental results and beyond
- Author
- Ewald Pauwels (UGent)
- Organization
- Abstract
- Three questions are crucial to unravel the radiation chemistry of any solid-state molecular system: what is the structure of the radicals formed, how are they formed and why? Molecular modeling methods based on Density Functional Theory – in confrontation with experimental Electron Paramagnetic Resonance (EPR) results – can help in finding an answer to all three questions. In this contri-bution, one view on how to perform such computational research is presented, with emphasis on the application of a periodic approach to biomolecules such as amino acids and carbohydrates. General strategies are outlined and common pit-falls are indicated. Topics include: effect of level of theory, model space and tem-perature on calculated EPR properties, formation mechanisms of radiation-induced radicals, and reaction path simulations for radiochemical transformations. In three case studies, these principles are applied to several radiation-induced radi-cals of sucrose.
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Citation
Please use this url to cite or link to this publication: http://hdl.handle.net/1854/LU-5872332
- MLA
- Pauwels, Ewald. “Uncovering Radiation Chemistry in the Solid State through Periodic Density-Functional Calculations: Confrontation with Experimental Results and Beyond.” Applications of EPR in Radiation Research, edited by Anders Lund and Masaru Shiotani, Springer, 2014, pp. 667–702.
- APA
- Pauwels, E. (2014). Uncovering radiation chemistry in the solid state through periodic density-functional calculations: confrontation with experimental results and beyond. In A. Lund & M. Shiotani (Eds.), Applications of EPR in radiation research (pp. 667–702). Springer.
- Chicago author-date
- Pauwels, Ewald. 2014. “Uncovering Radiation Chemistry in the Solid State through Periodic Density-Functional Calculations: Confrontation with Experimental Results and Beyond.” In Applications of EPR in Radiation Research, edited by Anders Lund and Masaru Shiotani, 667–702. Springer.
- Chicago author-date (all authors)
- Pauwels, Ewald. 2014. “Uncovering Radiation Chemistry in the Solid State through Periodic Density-Functional Calculations: Confrontation with Experimental Results and Beyond.” In Applications of EPR in Radiation Research, ed by. Anders Lund and Masaru Shiotani, 667–702. Springer.
- Vancouver
- 1.Pauwels E. Uncovering radiation chemistry in the solid state through periodic density-functional calculations: confrontation with experimental results and beyond. In: Lund A, Shiotani M, editors. Applications of EPR in radiation research. Springer; 2014. p. 667–702.
- IEEE
- [1]E. Pauwels, “Uncovering radiation chemistry in the solid state through periodic density-functional calculations: confrontation with experimental results and beyond,” in Applications of EPR in radiation research, A. Lund and M. Shiotani, Eds. Springer, 2014, pp. 667–702.
@incollection{5872332,
abstract = {{Three questions are crucial to unravel the radiation chemistry of any solid-state molecular system: what is the structure of the radicals formed, how are they formed and why? Molecular modeling methods based on Density Functional Theory – in confrontation with experimental Electron Paramagnetic Resonance (EPR) results – can help in finding an answer to all three questions. In this contri-bution, one view on how to perform such computational research is presented, with emphasis on the application of a periodic approach to biomolecules such as amino acids and carbohydrates. General strategies are outlined and common pit-falls are indicated. Topics include: effect of level of theory, model space and tem-perature on calculated EPR properties, formation mechanisms of radiation-induced radicals, and reaction path simulations for radiochemical transformations. In three case studies, these principles are applied to several radiation-induced radi-cals of sucrose.}},
author = {{Pauwels, Ewald}},
booktitle = {{Applications of EPR in radiation research}},
editor = {{Lund, Anders and Shiotani, Masaru}},
isbn = {{9783319092164}},
language = {{eng}},
pages = {{667--702}},
publisher = {{Springer}},
title = {{Uncovering radiation chemistry in the solid state through periodic density-functional calculations: confrontation with experimental results and beyond}},
url = {{http://www.springer.com/gp/book/9783319092157}},
year = {{2014}},
}