First-Principles Molecular Dynamics Study of a Photochromic Molecular Crystal

We present first-principles calculations for the thermal reaction in the photochromic molecular crystals of 2-(2‘,4‘-dinitrobenzyl)-pyridine (DNBP). Under irradiation this dye molecule undergoes a characteristic change of color as a result of an intramolecular proton-transfer reaction. By simulating...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1999-09, Vol.103 (36), p.7341-7344
Hauptverfasser:	Frank, Irmgard, Marx, Dominik, Parrinello, Michele
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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