CORDIS Project
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This project aims to develop new quantum chemical methods for analyzing medium-sized molecules with high accuracy. By optimizing computational costs and enhancing the modeling of distorted structures, the research seeks to improve predictions related to molecular properties, particularly in spectroscopy and atmospheric…
Even today, quantum chemical calculations with experimental accuracy are only feasible for small molecules.
This statement is especially true if the considered molecule is far from the equilibrium structure, where the overwhelming majority of quantum chemical models break down.
The main purpose of this proposal is to develop new quantum chemical methods that are applicable to at least medium-sized molecules and simultaneously provide results sufficiently close to the experimental data and are ca…
BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS
BUDAPESTI MUSZAKI ES GAZDASAGTUDOMANYI EGYETEM
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