Search for dissertations about: "Computational quantum chemistry"

Showing result 1 - 5 of 96 swedish dissertations containing the words Computational quantum chemistry.

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

    Author : Fredrik Svensson; Christian Sköld; Anders Karlén; Anna Linusson; Uppsala universitet; []
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; NATURVETENSKAP; NATURAL 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. 2. For a Fistful of Qubits: Computational Quantum Chemistry on Near-Term Quantum Computers

    Author : Mårten Skogh; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; nonadiabatic processes; quantum error mitigation; variational quantum algorithms; quantum computation; computational chemistry;

    Abstract : 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. READ MORE

  5. 3. Computational quantum chemistry : applications to radical cations, polymerisation reactions, polymers and charge transfer systems

    Author : Leif A. Eriksson; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP;

    Abstract : .... READ MORE

  6. 4. Quantum Chemistry for Large Systems

    Author : Elias Rudberg; Pawel Salek; Christian Ochsenfeld; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; fast multipole method; density matrix purification; sparse matrices; Theoretical chemistry; Teoretisk kemi;

    Abstract : 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. READ MORE

  7. 5. Computational Ecotoxicology

    Author : Sergio Manzetti; David Van der Spoel; Janez Mavri; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; pollutants; simulation; molecular; dynamic; quantum; chemistry; Biology with specialization in Molecular Biotechnology; Biologi med inriktning mot molekylär bioteknik;

    Abstract : 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. READ MORE