Title:	Non-linear optical properties of organic chromophores in heterogeneous environments
DNr:	SNIC 2014/1-334
Project Type:	SNIC Medium Compute
Principal Investigator:	Zilvinas Rinkevicius <rinkevic@theochem.kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2014-10-31 – 2015-11-01
Classification:	10407
Keywords:

Abstract

The main aim of this project to investigate the "structure to property" relationship between non-linear optical properties of organic chromophores in heterogeneous (metallic/non-metallic environments). More specifically, we aim to determine microscopic mechanisms how metal surfaces or nanoparticles influence of optical response of organic chromophores absorbed on them. Apart from investigating fundamental aspects of non-linear response of chromophores in heterogeneous environments, this project also aims to establish guidelines for design of heterogeneous materials based on composite systems containing organic chromophores and metal nanoparticles. This investigation will be carried out using hybrid quantum mechanics/molecular mechanics (QM/CMM) approach for heterogeneous environments, which I have developed and implemented in DALTON quantum chemistry program (for details, see J. Chem. Theory Comput., 2014, 10 (3), pp 989–1003 ). Apart from carrying above described investigation, in this project I also plan to extend QM/CMM method to make it applicable to description of plasmon induced effects in heterogeneous metallic/non-metallic systems. This development, will be important from practical point of view, as it significantly enlarge number of non-linear optical response accessible to studies using QM/CMM approach and enable us to complement our investigation of organic chromophores planed in this research project.