Sökning: "embedding potentials"

Hittade 5 avhandlingar innehållade orden embedding potentials.

  1. 1. Theoretical Description of Electronic Transitions in Large Molecular Systems in the Optical and X-Ray Regions

    Författare :Nanna Holmgaard List; Jacob Kongsted; Hans Jørgen Aagaard Jensen; Roberto Cammi; Jeppe Olsen; Jens Oddershede; Denmark University of Southern Denmark Chemistry and Biology Department of Physics; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Polarizable embedding; multiscale modeling; localized electronic transitions; response theory; QM MM; damped linear response; non-dipolar effects; light-matter interactions; multipole expansion; embedding potentials; local field effects; fluorescent proteins; computational chemistry; MCSCF; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Sammanfattning : The size and conformational complexity of proteins and other large systems represent major challenges for today's methods of quantum chemistry.This thesis is centered around the development of new computational tools to gain molecular-level insight into electronic transitions in such systems. LÄS MER

  3. 2. Towards a multiconfigurational description of the electronic structure in solids

    Författare :Ernst Dennis Larsson; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Embedding; Solids; Ionic; ab-initio model potentials; multiconfigurational quantum chemistry; SCEPIC;

    Sammanfattning : Materials of ionic crystals are ubiquitous in industrial chemistry.For example, materials such as cerium dioixde (CeO2) are used in both self-cleaning ovens and to clean exhaust fumes from cars.Other materials, such as titanium dioixde (TiO2) has been used in the solar-cell industry.So-called garnets are used in several lasers. LÄS MER

  4. 3. Articles on Potential Theory, Functional Analysis and Hankel Forms

    Författare :Karl-Mikael Perfekt; Matematik (naturvetenskapliga fakulteten); []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Neumann-Poincare operator; layer potential; Lipschitz; spectrum; bidual; predual; distance; BMO; Hankel form; Carleson embedding; vector-valued.;

    Sammanfattning : Paper I: Perfekt, K.-M. and Putinar, M., Spectral bounds for the Neumann-Poincaré operator on planar domains with corners, to appear in J. LÄS MER

  5. 4. The neurophysiology of grammatical constraints : ERP studies on the influence of prosody and pragmatics on the processing of syntax and morphology in Swedish

    Författare :Mikael Roll; Allmän språkvetenskap; []
    Nyckelord :HUMANIORA; HUMANITIES; linguistics; event-related potentials; ERP; pragmatics; language processing; prosody; syntax;

    Sammanfattning : This dissertation investigates the interaction of information from word order, morphology, lexical semantics, and prosody in the on-line processing of Swedish sentences using Event-Related Potentials. Study I examines how the form, meaning, and syntactic position of objects influence their interpretation in ‘Object Shift’ contexts. LÄS MER

  7. 5. Topics in Five Dimensional Supersymmetry and Topological Quantum Field Theories

    Författare :Luigi Tizzano; Maxim Zabzine; Anton Kapustin; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Supersymmetric Quantum Field Theories; Topological Quantum Field Theories; String Theory.;

    Sammanfattning : We explore five-dimensional supersymmetric quantum field theories and topological quantum field theories. In five dimensions, we describe a framework to consistently define a supersymmetric theory on a curved spacetime manifold. LÄS MER