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Many‐body meets QM/MM: Application to indole in water solution
Author(s) -
Conte Adriano Mosca,
Ippoliti Emiliano,
Del Sole Rodolfo,
Carloni Paolo,
Pulci Olivia
Publication year - 2010
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200983951
Subject(s) - chromophore , indole test , chemical physics , aqueous solution , qm/mm , molecular mechanics , molecule , molecular physics , chemistry , absorption (acoustics) , computational chemistry , materials science , physics , optics , quantum mechanics , photochemistry , organic chemistry
Aromatic chromophores are used as optical probes to investigate the structure of complex biological systems. For this purpose, it is crucial to understand the role of the bio‐chemical environment in the modification of their optical properties. Here we present a theoretical method to analyze this aspect on large scale systems, like biologically relevant molecules in aqueous solution. We combine many body perturbation theory with a quantum‐mechanics/molecular‐mechanics (QM/MM) approach. We include quasi‐particle and excitonic effects for the calculation of optical absorption spectra in a QM/MM scheme. In agreement with the experiments, we find that the solvent induces a redshift in the main spectral peak of indole, and we demonstrate this shift originates both from electrostatic and geometrical effects.