Sökning: "Quantum Chemistry"
Visar resultat 11 - 15 av 361 avhandlingar innehållade orden Quantum Chemistry.
11. For a Fistful of Qubits: Computational Quantum Chemistry on Near-Term Quantum Computers
Sammanfattning : Quantum computing has been touted as a great new frontier of computation, pushing the limits of what we consider within reach of computation. While not all problems are expected to be efficiently solved by a quantum computer, quantum chemistry is among those where many have speculated on near-term quantum advantage. LÄS MER
12. Green Propellants
Sammanfattning : To enable future environmentally friendly access to space by means of solid rocket propulsion a viable replacement to the hazardous ammonium perchlorate oxidizer is needed. Ammonium dinitramide (ADN) is one of few such compounds currently known. LÄS MER
13. Computational Methods in Medicinal Chemistry : Mechanistic Investigations and Virtual Screening Development
Sammanfattning : 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. LÄS MER
14. Quantum Chemical Studies of Mechanisms and Stereoselectivities of Organocatalytic Reactions
Sammanfattning : As the field of organocatalysis is growing, it is becoming more important to understand the specific modes of action of these new organic catalysts. Quantum chemistry, in particular density functional theory, has proven very powerful in exploring reaction mechanisms as well as selectivities in organocatalytic reactions, and is the tool used in this thesis. LÄS MER
15. Quantum Chemical Interpretation of Protein Crystal Structure
Sammanfattning : An initial model in the crystallographic structure determination process, usually contains many errors. To produce an accurate model, one must carry out several cycles of crystallographic refinement. LÄS MER