Search for dissertations about: "computational chemistry"

Showing result 1 - 5 of 284 swedish dissertations containing the words computational chemistry.

  1. 1. Computational Studies of Chemical Interactions: Molecules, Surfaces and Copper Corrosion

    Author : Joakim Halldin Stenlid; Tore Brinck; Thomas Bligaard; KTH; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; computational chemistry; density functional theory; chemical interactions; reactivity descriptors; copper corrosion; surface and materials science; nucleophilic substitution reactions; heterogeneous catalysis; transition metal oxides; nanotechnology; beräkningskemi; täthetsfunktionalteori; kemiska interaktioner; reaktivitetsdeskriptorer; kopparkorrosion; yt- och materialvetenskap; nukleofila substitutionsreaktioner; heterogen katalys; överångsmetalloxider; nanoteknologi; Kemi; Chemistry;

    Abstract : The chemical bond – a corner stone in science and a prerequisite for life – is the focus of this thesis. Fundamental and applied aspects of chemical bonding are covered including the development of new computational methods for the characterization and rationalization of chemical interactions. READ MORE

  2. 2. Pilicides and Curlicides : Design, synthesis, and evaluation of novel antibacterial agents targeting bacterial virulence

    Author : Erik Chorell; Fredrik Almqvist; Stephen Hanessian; Umeå universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; MEDICAL AND HEALTH SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; MEDICAL AND HEALTH SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; NATURVETENSKAP; MEDICIN OCH HÄLSOVETENSKAP; MEDICIN OCH HÄLSOVETENSKAP; NATURAL SCIENCES; MEDICAL AND HEALTH SCIENCES; MEDICAL AND HEALTH SCIENCES; pilicide; curlicide; anti-virulence; chaperone usher pathway; antibacterial; pili; curli; Escherichia coli; biofilm inhibitor; 2-pyridone; peptidomimetic; Organic chemistry; Organisk kemi; Bioorganic chemistry; Bioorganisk kemi; Pharmaceutical chemistry; Läkemedelskemi; Organic synthesis; Organisk syntes; Infectious diseases; Infektionssjukdomar; Biorganic Chemistry; bioorganisk kemi; Infectious Diseases; infektionssjukdomar; datorlingvistik; computational linguistics; organisk kemi; Organic Chemistry;

    Abstract : New strategies are needed to counter the growing problem of bacterial resistance to antibiotics. One such strategy is to design compounds that target bacterial virulence, which could work separately or in concert with conventional bacteriostatic or bactericidal antibiotics. READ MORE

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

    Author : Fredrik Svensson; Christian Sköld; Anders Karlén; Anna Linusson; Uppsala universitet; []
    Keywords : MEDICAL AND HEALTH SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; MEDICIN OCH HÄLSOVETENSKAP; NATURAL SCIENCES; MEDICAL AND HEALTH 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. 4. Theoretical Studies of Natural Gas Hydrates and H-bonded Clusters and Crystals

    Author : Yuan Liu; Lars Ojamäe; Per-Olov Käll; Ben Slater; Linköpings universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES;

    Abstract : In this thesis H-bonded systems (natural gas hydrates, water clusters, and crystal ice) are studied by density functional theory (DFT) computations.Natural gas hydrates (NGHs) play an important role in energy and environmental fields: NGHs are considered as a promising backup energy resource in the near-future due to their tremendous carbon content; improper exploration of NGHs could induce geological disasters and aggravate the greenhouse effect. READ MORE

  5. 5. Improving Tröger's Base Chemistry : Developing the Chemistry of Tröger's base

    Author : Sami Dawaigher; Centrum för analys och syntes; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Tröger’s base; Host Guest Chemistry; Metalation; Computational Chemistry; Supramolecular Chemistry;

    Abstract : The Tröger’s base framework has been implemented in two different receptors. The first of these receptors, incorporating two 18-crown-6 moities, was used as a host in a binding study together with a sieries of bisammonium salts that yielded different binding constants that were then used as a benchmark to compare different computational methods (Molecular Mechanics (MM) and Density Functional Theory (DFT)) in predicting the correct results where the MM methods proved more effective. READ MORE