We present ab initio calculations of the properties of indole in water. Indole and water are first studied separately and then in solution. Calculations are performed within DFT and in the framework of many-body Green's function formalism. The geometries are determined by classical and mixed quantum-classical dynamics The optical-absorption spectra with die inclusion of excitonic effects are calculated by solving the Bethe-Salpeter equation (BSE) after the Kohn and Sham eigenvalues have been corrected by using the GW method.
MOSCA CONTE, A., Garbuio, V., Marsili, M., Ippoliti, E., DEL SOLE, R., Carloni, P., et al. (2009). Excited-state properties calculations: Applications to biological systems. In NUOVO CIMENTO DELLA SOCIETA ITALIANA DI FISICA C-COLLOQUIA ON PHYSICS (pp.73-76) [10.1393/ncc/i2009-10377-8].
Excited-state properties calculations: Applications to biological systems
MOSCA CONTE, ADRIANO;MARSILI, MARGHERITA;DEL SOLE, RODOLFO;PULCI, OLIVIA
2009-01-01
Abstract
We present ab initio calculations of the properties of indole in water. Indole and water are first studied separately and then in solution. Calculations are performed within DFT and in the framework of many-body Green's function formalism. The geometries are determined by classical and mixed quantum-classical dynamics The optical-absorption spectra with die inclusion of excitonic effects are calculated by solving the Bethe-Salpeter equation (BSE) after the Kohn and Sham eigenvalues have been corrected by using the GW method.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
