Sökning: "Computational quantum chemistry"
Visar resultat 1 - 5 av 96 avhandlingar innehållade orden Computational quantum chemistry.
1. 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
2. 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
3. Computational quantum chemistry : applications to radical cations, polymerisation reactions, polymers and charge transfer systems
Sammanfattning : .... LÄS MER
4. Quantum Chemistry for Large Systems
Sammanfattning : This thesis deals with quantum chemistry methods for large systems. In particular, the thesis focuses on the efficient construction of the Coulomb and exchange matrices which are important parts of the Fock matrix in Hartree-Fock calculations. LÄS MER
5. Computational Ecotoxicology
Sammanfattning : Human society has progressed by polluting ecosystems since at least the early industrial revolution. Large amounts of harmful chemical compounds have been dispersed in soils, seas, ground waters and wildlife habitats by industrial and anthropomorphic activities over the last two centuries, leading to a persistent toxicological load on the environment. LÄS MER
