Computational Chemistry using ab initio, first principle and classical mechanics methods at KIT-INE provides valuable insights on a molecular scale assisting and complementing experimental investigations in the field of nuclear waste disposal. There is a wide range of application for Computational Chemistry at KIT-INE: from providing structures of complex chemical systems including actinides in solution, at surfaces or solid phases, thermodynamic data or reproducing the actual experimental spectra for EXAFS or XANES, to perform simulations and visualization of complex chemical reactions. Hence, the considered systems vary from molecular species in the gas phase over small complexes in solution to bulk phases or mineral/liquid interfaces.
New theoretical methods and the constantly improving hardware allow a steady improvement of the description of actinide systems at the electronic structure level. These improvements also increase the accuracy and reliability of quantum chemistry as a predictive tool.
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