Sökning: "crystal structure prediction"
Visar resultat 6 - 10 av 31 avhandlingar innehållade orden crystal structure prediction.
6. Van der Waals density-functional description of polymers and other sparse materials
Sammanfattning : Polymers are abundant in nature --- rubber, tar and latex have been known to mankind for thousands of years. Early in the 20th century, a systematic synthesis of polymers was developed, but the great potential of synthesized polymers was recognized first during World War II. LÄS MER
7. Explorations of boron-based materials through theoretical simulations
Sammanfattning : This thesis focuses on boron-based materials, notable for their structural complexity and unique combination of ceramic and metallic properties. These properties typically result in materials with high mechanical strength, electrical conductivity, and melting points. LÄS MER
8. Computational prediction of novel MAB phases
Sammanfattning : The synthesis procedure of any materials system is often considered a challenging task if performed without any prior knowledge. Theoretical models may thus be used as an external input and guide experimental efforts toward novel exotic materials which are most likely to be synthesizable. LÄS MER
9. Relationship Between Crystal Structure and Mechanical Properties in Cocrystals and Salts of Paracetamol
Sammanfattning : Oral tablets are convenient and widely administered drugdosage forms.The mechanical properties of a drug substance such as plasticity, ability to cohere into compacts and friction/adhesion are important in the development of a tablet formulation. LÄS MER
10. Prediction, Design and Determination of Protein Structures
Sammanfattning : The three-dimensional structure of protein is encoded in its amino acid sequence. Modern structure prediction algorithms make it possible to predict the structure of small proteins using sequence information alone. LÄS MER
