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Calculations of complexes of 9-diphenylaminoacridine fluorescent indicator with analyte molecules using density functional theory with dispersion correction

✍ Scribed by P. S. Rukin; A. A. Safonov; A. A. Bagaturyants


Book ID
111473204
Publisher
SP MAIK Nauka/Interperiodica
Year
2011
Tongue
English
Weight
425 KB
Volume
6
Category
Article
ISSN
1995-0780

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## Abstract Standard density functional theory (DFT) is augmented with a damped empirical dispersion term. The damping function is optimized on a small, well balanced set of 22 van der Waals (vdW) complexes and verified on a validation set of 58 vdW complexes. Both sets contain biologically relevan