Search for dissertations about: "quantum chemistry"

Showing result 11 - 15 of 360 swedish dissertations containing the words quantum chemistry.

  2. 11. 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

  4. 12. Green Propellants

    Author : Martin Rahm; Tore Brinck; Eva Malmström Johnsson; Thomas Klapötke; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; reaction kinetics; ammonium dinitramide; high energy density materials; rocket propellants; chemical spectroscopy; polymer synthesis; Quantum chemistry; Kvantkemi; Physical chemistry; Fysikalisk kemi;

    Abstract : 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. READ MORE

  5. 13. 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

  6. 14. Quantum Chemical Studies of Mechanisms and Stereoselectivities of Organocatalytic Reactions

    Author : Peter Hammar; Hans Ågren; Fahmi Himo; Gregori Ujaque; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi; Organic chemistry; Organisk kemi;

    Abstract : 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. READ MORE

  7. 15. Quantum Chemical Interpretation of Protein Crystal Structure

    Author : Kristina Nilsson; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; structure; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi; protein; ComQum-X; Hess2FF; QM MM; hetero-compound; metal; oxidation state; protonation; force field; quantum refinement; refinement;

    Abstract : 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. READ MORE