Blar i Institutt for kjemi på emneord "Industriell kjemi og bioteknologi, Anvendt teoretisk kjemi"
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Calculations of Resistivity Coefficients and Mass Flux in a Two-Phase Binary Lennard-Jones/spline System Using Non-Equilibrium Thermodynamics and Molecular Dynamics
(Master thesis, 2018)Fresh water has a vital role in our everyday life. However, it is also increasingly scarce and it is important to obtain better understanding of water purification processes to secure global access to clean water. There ... -
Evaluation of Different Methods for Computation of Kirkwood-Buff Integrals in the Thermodynamic Limit from Molecular Dynamics Simulations
(Master thesis, 2018)The total correlation integrals can provide useful information about the local structure of fluids, both for mixtures and for pure materials. These integrals are commonly referred to as Kirkwood-Buff integrals, due to their ... -
An Extended CCSD Model Including Triple Excitations for Core-Ionization Energies
(Master thesis, 2018)A model for calculation of core-ionization energies is developed within the equations-of-motion coupled cluster framework with application of the CVS approximation. The model deviates from EOM-CCSD by inclusion of triple ... -
Investigation of the Seebeck Effect and the Soret Effect in Ionic Systems Using Molecular Dynamics
(Master thesis, 2018)Molecular dynamics simulations were performed in order to investigate the Soret and Seebeck effect in an electrolyte solution consisting of LiCl and water. A pure water system was also constructed in order to study the ... -
Properties of gold clusters and molecule-coated gold clusters as studied by molecular modeling
(Master thesis, 2016)The properties of small gold clusters are studied by use of density functional theory (DFT). A method validation study is conducted to choose a suitable DFT method. Geometry optimizations are performed on a number of ... -
Reduced orbital space coupled cluster calculations using a multilevel Hartree-Fock wave function
(Master thesis, 2017)Embedding, or multilevel, schemes have become exceedingly popular in recent years. The idea is to divide the system into an active part, which is treated by an accurate quantum mechanical method, and then treat the rest ...