Sökning: "quantum chemical optimization"

Visar resultat 1 - 5 av 19 avhandlingar innehållade orden quantum chemical optimization.

1. 1. Chloromethane Complexation by Cryptophanes : Host-Guest Chemistry Investigated by NMR and Quantum Chemical Calculations

   Författare :Zoltan Takacs; Jozef Kowalewski; Mikael Akke; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Host–guest complexes; inclusion phenomenon; cryptophanes; NMR; kinetics; activation energy; dipolar interaction; exchange; quantum chemical optimization; calculated chemical shifts; NOESY; cavity size; fysikalisk kemi; Physical Chemistry;

   Sammanfattning : Host–guest complexes are widely investigated because of their importance in many industrial applications. The investigation of their physico–chemical properties helps understanding the inclusion phenomenon. The hosts investigated in this work are cryptophane molecules possessing a hydrophobic cavity. LÄS MER

3. 2. For a Fistful of Qubits: Computational Quantum Chemistry on Near-Term Quantum Computers

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

   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

4. 3. Nanostructured ZnO and metal chalcogenide films for solar photocatalysis

   Författare :Taha Ahmed; Tomas Edvinsson; Jiefang Zhu; Mats Johnsson; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; photocatalysis; zinc oxide; quantum dots; nanorods; quantum confinement; low-dimensional; cathodic electrodeposition; Raman spectroscopy; Chemistry with specialization in Inorganic Chemistry; Kemi med inriktning mot oorganisk kemi;

   Sammanfattning : The increasing demand for clean energy and safe water resources has driven the development of efficient and sustainable technologies. Among these technologies, photocatalysis using semiconducting materials has emerged as a promising solution for both solar hydrogen generation and water purification. LÄS MER

5. 4. Study the Influence of Quantum Interference on the Electrical Conductance and Thermoelectric Properties of Molecular Junctions : Synthesis and Thermoelectricity

   Författare :Hailiang Xu; NanoLund: Centre for Nanoscience; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular junctions; charge transport; electronic conductance; thermoelectricity; destructive quantum interference; acetylene molecules; Sonogashira coupling; Ti-mediated transformation; porphyrin; MacDonald [2 2] approach; [3 1] method;

   Sammanfattning : This thesis mainly describes our efforts towards the study of the quantum interference of electronic conductance and thermoelectric properties in molecular junctions. Chapter 1 introduces the concepts of the charge transport in single-molecule junctions, include the electrical conductivity and thermopower which are the main parameters to assess the efficiency of the single-molecule junctions. LÄS MER

7. 5. Extending the capabilities of polarizable embedding through damped linear response theory

   Författare :Morten Steen Nørby; Jacob Kongsted; Hans Jörgen Aagaard Jensen; Patrick Norman; Stephan Sauer; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : One of the greater challenges of modern quantum chemistry is to meet the growing demands of a detailed description of macro molecules, such as proteins and RNA/DNA. The size of such systems make it an almost impossible task to, from first principle calculations, obtain any detailed information regarding electronic structure. LÄS MER