Sökning: "NATURVETENSKAP Kemi Teoretisk kemi Kvantkemi"

Visar resultat 11 - 15 av 47 avhandlingar innehållade orden NATURVETENSKAP Kemi Teoretisk kemi Kvantkemi.

  1. 11. New Approaches to Large-Scale Electronic Structure Calculations

    Författare :Francesco Aquilante; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; orbital localization; electron correlation; analytic gradients; Cholesky decomposition; density fitting; quantum chemistry; Teoretisk kemi; kvantkemi;

    Sammanfattning : Recent years have witnessed a growing interest of the scientific community for the use of ab initio and density functional theory methods in theoretical studies of molecules containing many atoms. However, the `scaling wall' of some of the most accurate of such methods is often an obstacle for their applicability to systems of real-life interest, e. LÄS MER

  3. 12. Theoretical studies of response properties of organic molecules

    Författare :Anders Bernhardsson; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; kvantkemi; Teoretisk kemi; Theoretical chemistry; quantum chemistry;

    Sammanfattning : In this thesis eight papers are presented. They represent development of theory and implementation technique in quantum chemistry, as well applications. The first two papers describe advances in geometry optimization techniques. LÄS MER

  4. 13. Modeling of intra- and intermolecular potentials

    Författare :Stevica Brdarski; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; N-formylglycinamide; formamide; water dimer; quantum chemistry; molecular dynamics simulations; repulsion modeling; perturbation theory; NEMO; molecular interactions; Teoretisk kemi; kvantkemi;

    Sammanfattning : Modeling of interactions between molecules is investigated by theoretical means within the NEMO model. The model is based on a partitioning of the interaction energy at the Hartree-Fock level into first- and second-order perturbation theory. The interaction energy is given as a sum of electrostatic, induction, repulsion, and dispersion energies. LÄS MER

  5. 14. Statistical Mechanical Studies of Aqueous solutions and Biomolecular Systems

    Författare :Fernando Luis Barroso Da Silva; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; highly charged macromolecules; dielectric discontinuity; dissociation constant; Tanford-Kirkwood model; protein mutation; electrostatic interactions; chemical potential; titration; biomolecules; computer simulations; radial distribution function; electrolyte solutions; continuum model.; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi;

    Sammanfattning : This thesis is concerned with theoretical studies of aqueous solutions and biomolecular systems. Part of the present work is to understand equilibrium solvent and solute properties, while the other part is to study processes that occur in these solutions. LÄS MER

  7. 15. Calculated Potential Energy Surfaces and Vibrational Analysis

    Författare :Niclas Forsberg; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Benzene; HCO; NEMO; Imaginary Level Shift; Double Harmonic Approximation; Potential Energy Surface; CASPT2; Franck-Condon Factors; CASSCF; p-Benzosemiquinone; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi;

    Sammanfattning : The focus of this thesis is on the calculation of potential energy surfaces and on the study of vibrational properties. For example: - We have developed a new method for calculation of Franck-Condon factors. - We have calculated full energy surfaces of the ground (X2A’) the excited (B2A’) states of the formyl radical. LÄS MER