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Visar resultat 1 - 5 av 135 avhandlingar som matchar ovanstående sökkriterier.

1. 1. Development and Application of a First Principle Molecular Model for Solvent Effects

   Författare :Anders Öhrn; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi; magnetisk resonans; Fysikalisk kemi; Physical chemistry; gränsskikt; Ytkemi; Surface and boundary layery chemistry; spektroskopi; egenskaper elektriska; magnetiska och optiska ; supraledare; Kondenserade materiens egenskaper:elektronstruktur; spectroscopy; relaxation; magnetic resonance; supraconductors; magnetic and optical properties; Kemi; Condensed matter:electronic structure; electrical; Solvent model; Solvochromatic shift; Chemistry; Solvent effects; Solvation; Intermolecular interactions; Quantum chemistry; Statistical mechanics;

   Sammanfattning : A considerable part of chemistry in nature and industry, takes place in an environment of other molecules. Reactions, transitions, interactions or other chemical processes are almost always modified by the environment. LÄS MER

3. 2. Theoretical Studies of Cytochrome P450

   Författare :Patrik Rydberg; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; Proteins; enzymology; Proteiner; enzymologi; Theoretical chemistry; transition-state force field; peroxidase; theoretical chemistry; molecular dynamics; density functional theory; cytochrome P450; porphyrin; haem; heme; kvantkemi; Teoretisk kemi;

   Sammanfattning : The cytochromes P450 are a large enzyme family that is found in all living organisms and takes part in both endogenous and exogenous metabolism. They are primarily mono-oxygenases and perform a wide range of reactions. LÄS MER

4. 3. On the estimation of ligand binding affinities

   Författare :Samuel Genheden; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; binding affinities protein-ligand complexes; host-guest complexes; MM GBSA; MM PBSA; LIE; PDLD s-LRA; alchemical methods; sampling; solvation; drug design;

   Sammanfattning : A method to accurately estimate the binding affinity of a small molecule to a receptor would be indispensable in numerous fields. For instance, most drugs exert their action by binding to a macromolecule target. Thus, a lot of time and resources could be saved in drug design by predicting affinities by computer programs. LÄS MER

5. 4. Elevers tillvägagångssätt vid grupparbete : Om ambitionsnivå och interaktionsmönster i samarbetssituationer

   Författare :Karin Forslund Frykedal; Kjell Granström; Ingrid Hylander; Agnieszka Bron; Linköpings universitet; []
   Nyckelord :SAMHÄLLSVETENSKAP; SOCIAL SCIENCES; group-work; small group-work; teamwork; group; symbolic interactionism; grounded theory; difference of ambition; ambition dependency; interdependency; group assignment; behaviour; creation of trust; theoretical model; grupparbete; teamarbete; teamwork; grupp; symbolisk interaktionism; groundedtheory; grundad teori; ambitionsdifferens; ambitionsberoende; beroende; tillvägagångssätt; gruppuppgift; tillitsskapande; teoretisk modell; Education; Pedagogik;

   Sammanfattning : The aim of the dissertation is to add to our knowledge and understanding of how groupwork and group tasks are construed among students. This is accomplished be creating a model, which describes the pattern of interaction and the experience that emerge as students try to handle the group-work situation. LÄS MER

7. 5. Kan symboler överföra mening? : en teoretisk diskussion om kommunikation

   Författare :Stefan Karlsson; Luleå tekniska universitet; []
   Nyckelord :;

   Sammanfattning : This work is divided into two parts - a practical/technical view of communication, followed by a change to a broader view with a theoretical language perspective. The overarching purpose is:To increase the understanding of how meaning is transferred between people through the use of symbols. LÄS MER