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- aggregation classification "B2".
- aggregation creator person.
- aggregation date "2014".
- aggregation format "application/pdf".
- aggregation hasFormat 5872332.bibtex.
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- aggregation isPartOf urn:isbn:9783319092164.
- aggregation language "eng".
- aggregation publisher "Springer".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Physics and Astronomy".
- aggregation title "Uncovering radiation chemistry in the solid state through periodic density-functional calculations: confrontation with experimental results and beyond".
- aggregation 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.".
- aggregation authorList BK1450248.
- aggregation endPage "702".
- aggregation startPage "667".
- aggregation aggregates 5896857.
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