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.
Excited-state properties calculations: Applications to biological systems / MOSCA CONTE, ADRIANO; Garbuio, V; MARSILI, MARGHERITA; Ippoliti, E; DEL SOLE, RODOLFO; Carloni, P; PULCI, OLIVIA. - STAMPA. - 32:2(2009), pp. 73-76. (Intervento presentato al convegno Conference on Scientific Computation in Physics tenutosi a Rimini, ITALY nel MAY 27-30, 2008) [10.1393/ncc/i2009-10377-8].
Excited-state properties calculations: Applications to biological systems
MARSILI, MARGHERITA;
2009
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.
