Solved? The reductive radiation chemistry of alanine

The structural changes throughout the entire reductive radiation-induced pathway of l-α-alanine are solved on an atomistic level with the aid of periodic DFT and nudged elastic band (NEB) simulations. This yields unprecedented information on the conformational changes taking place, including the pro...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2014-01, Vol.16 (6), p.2475-2482
Hauptverfasser:	Pauwels, Ewald, De Cooman, Hendrik, Waroquier, Michel, Hole, Eli O, Sagstuen, Einar
Format:	Artikel
Sprache:	eng
Schlagworte:	Alanine Alanine - chemistry Carbon Carboxyl group Detaching Electron Spin Resonance Spectroscopy Free Radicals - chemistry Inversions Models, Molecular Oxidation-Reduction Radiation chemistry Radicals Radiochemistry Transformations
Online-Zugang:	Volltext
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