Electronically Excited Solute Described by RISM Approach Coupled with Multireference Perturbation Theory: Vertical Excitation Energies of Bioimaging Probes

For theoretically studying molecules with fluorescence in the near-infrared region, high-accuracy determination of state energy level is required for meaningful analyses since the spectra of interest are of very narrow energy range. In particular, these molecules are in many cases handled in solutio...

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Veröffentlicht in:	Journal of chemical theory and computation 2018-11, Vol.14 (11), p.5673-5679
Hauptverfasser:	Shimizu, Ryosuke Y, Yanai, Takeshi, Kurashige, Yuki, Yokogawa, Daisuke
Format:	Artikel
Sprache:	eng
Schlagworte:	Electronic structure Energy levels Fluorescence Mathematical analysis Medical imaging Perturbation theory Solvation Statistical mechanics
Online-Zugang:	Volltext
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