Search for dissertations about: "multi-configurational self-consistent field"
Found 2 swedish dissertations containing the words multi-configurational self-consistent field.
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1. Fingerprints of light-induced molecular transients : from quantum chemical models of ultrafast x-ray spectroscopy
Abstract : Absorption of sunlight generates renewable electricity and powers the growth of plants, but also causes severe damage both to synthetic materials and biological tissue. The wildly varying outcomes of these light-induced processes are ultimately determined by much slighter differences in their underlying reaction pathways, induced by the transient properties of short-lived and miniscule molecules; a powerful approach to their detection and characterization is offered by ultrafast x-ray spectroscopy, with identification of spectral fingerprints and further guidance from quantum chemical models. READ MORE
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2. Nonlinear Optical Properties of Fullerenes, Oligomers, and Solutions
Abstract : This work presents development and applications of modern tools in ab initio quantum chemistry for obtaining linear and nonlinear response properties of molecules in the gas phase and in solution. The external perturbing fields are primarily electric in nature with frequencies in the optical region. READ MORE