Search for dissertations about: "DFT methods"

Showing result 1 - 5 of 147 swedish dissertations containing the words DFT methods.

  2. 1. Computational Methods in Medicinal Chemistry : Mechanistic Investigations and Virtual Screening Development

    Author : Fredrik Svensson; Christian Sköld; Anders Karlén; Anna Linusson; Uppsala universitet; []
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; DFT; IRAP; Virtual Screening; Catalysis; Palladium; Medicinal Chemistry; Läkemedelskemi;

    Abstract : Computational methods have become an integral part of drug development and can help bring new and better drugs to the market faster. The process of predicting the biological activity of large compound collections is known as virtual screening, and has been instrumental in the development of several drugs today in the market. READ MORE

  4. 2. Reaction mechanism of metalloenzymes studied by theoretical methods

    Author : Geng Dong; Beräkningskemi; []
    Keywords : Metalloenzymes; Reaction mechanism; QM MM; DFT; DMRG; CAS-srDFT; Big-QM; QTCP;

    Abstract : Metalloenzymes catalyse a wide variety of reactions in nature. In the thesis, I have studied the reaction mechanism of three metalloenzymes, viz. READ MORE

  5. 3. Theoretical and Computational Studies on the Physics of Applied Magnetism : Magnetocrystalline Anisotropy of Transition Metal Magnets and Magnetic Effects in Elastic Electron Scattering

    Author : Alexander Edström; Jan Rusz; Olle Eriksson; Patrick Bruno; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Magnetism; Magnetic anisotropy; DFT; Permanent magnets; Electron vortex beams; Electron microscopy; Electron scattering; Multislice methods; Magnetism; magnetisk anisotropi; permanentmagneter; täthetsfunktionalteori; elektronmikroskopi; elektronvirvelstrålar; elektronspridningsteori; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : In this thesis, two selected topics in magnetism are studied using theoretical modelling and computational methods. The first of these is the magnetocrystalline anisotropy energy (MAE) of transition metal based magnets. In particular, ways of finding 3d transition metal based materials with large MAE are considered. READ MORE

  6. 4. Point defects and ion conduction in solid oxides: a first-principles case study of La2Zr2O7

    Author : Joakim Nyman; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; proton; self compensation; hydrogen economy; DFT; La2Zr2O7; acceptor doping; lanthanum zirconate; oxygen vacancy; SOFC; pyrochlore; point defect; trapping; computational methods; solid oxide; charge compensation; first principles; ion conduction; solid oxide fuel cell; ceramic electrolyte; defect cluster; fuel cell; hydrogen;

    Abstract : In the endeavor to attain a clean environment and sustainable energy consumption, the notion of a future hydrogen economy stands out as one of the grandest visions. Striving for this vision, a critical task lies in optimizing the performance of the fuel-cell devices responsible for extracting electric power from the energy stored in hydrogen molecules. READ MORE

  7. 5. Chiral Lithium N,P-amide Complexes. Synthesis, Applications and Structural Studies by NMR and DFT

    Author : Petra Rönnholm; Göteborgs universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; 6Li NMR; Asymmetric synthesis; N; P-ligands; DFT; Molecular mechanics;

    Abstract : Enantiospecific synthesis reactions are of intense interest, owing to the increasing request for enantiopure compounds in both research and industry. Lithium amides containing a secondary chelating group are a class of powerful ligands for asymmetric addition reactions. READ MORE