Related Experiment Video
Updated: Mar 29, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Many-Body Perturbation Theory Extended to the Quantum Mechanics/Molecular Mechanics Approach: Application to Indole
Adriano Mosca Conte1, Emiliano Ippoliti1, Rodolfo Del Sole1
1NAST, ETSF, CNR INFM-SMC, Department of Physics, Universita' di Roma Tor Vergata, Via della Ricerca Scientifica 1, Roma, Italy, Democritos, SISSA-Scuola Internazionale Superiore di Studi Avanzati, via Beirut 2-4, I-34014 Trieste, Italy, and Italian Institute of Technology, SISSA Unit, Via Beirut 2-4, Trieste, Italy.
Abstract:
Optical properties of aromatic chromophores are used to probe complex biological processes, yet how the environment tunes their optical properties is far from being fully understood. Here we present a method to calculate such properties on large-scale systems, like biologically relevant molecules in aqueous solution. Our approach is based on many-body perturbation theory combined with a quantum mechanics/molecular mechanics (QM/MM) approach. We include quasiparticle and excitonic effects for the calculation of optical absorption spectra in a QM/MM scheme. We apply this scheme, together with the well-established TDDFT approach, to indole in water solution. Our calculations show that the solvent induces a red shift in the main spectral peak of indole, in quantitative agreement with the experiments, and they point to the relevance of both the electrostatic and geometrical origin of the shift.
More Related Videos
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
12:11Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Related Concept Videos
Molecular Orbital Theory I
MO Theory and Covalent Bonding
Molecular Orbital Theory II
The Quantum-Mechanical Model of an Atom
The Uncertainty Principle
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation