Search for dissertations about: "Theoretical Chemistry and Biology"

Showing result 21 - 25 of 66 swedish dissertations containing the words Theoretical Chemistry and Biology.

  2. 21. New efficient integral algorithms for quantum chemistry

    Author : Jaime Axel Rosal Sandberg; Zilvinas Rinkevicius; Hans Jørgen Aagaard Jensen; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Abstract : The contents of this thesis are centered in the developement of new efficient algorithms for molecular integral evaluation in quantum chemistry, as well as new design and implementation strategies for such algorithms aimed at maximizing their performance and the utilization of modern hardware.This thesis introduces the K4+MIRROR algorithm for 2-electron repulsion integrals, a new ERI integral scheme effective for both segmented and general contraction, which surpasses the performance of all previous ERI analytic algorithms published in the literature. READ MORE

  4. 22. Conformations of amino acids characterized by theoretical spectroscopy

    Author : Hongbao Li; Yi Luo; Tanja van Mourik; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; amino acids; spectroscopy; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Abstract : Amino acids are the basic building blocks of proteins. The determinationof their structures plays an important role in correctly describing the functionsof the proteins. READ MORE

  5. 23. From Molecular Catalysts to Hybrid Electrodes: A Theoretical Guide

    Author : de Gracia Triviño Juan Angel; Mårten S. G. Ahlquist; Aleksandra Vojvodic; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Abstract : The industrial revolution thrived our society to great technological advancement and a shift from an agrarian to an industrial society. Besides this fact, the side effect has been the development of a society highly dependent on energy, and the main sources of energy are based on non-renewable fossil fuels. READ MORE

  6. 24. Charge-transfer excitations and phtophysical properties of molecular building blocks

    Author : Oscar Rubio Pons; Yi Luo; Antonio Rizzo; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Photophysical porperties; CCSD; CASSCF; Teoretisk kemi; Theoretical chemistry; Teoretisk kemi;

    Abstract : This thesis reports a state-of-the-art theoretical study of photophysical properties of organic charge-transfer aromatic molecules. These molecules are building blocks of molecular functional materials used in modern photonics technology and play essential roles in chemistry and biology in general. READ MORE

  7. 25. Quantum and quantum-classical calculations of core-ionized molecules in varied environments

    Author : Tuomas Löytynoja; Hans Ågren; Jukka Tulkki; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Electron spectroscopy; UPS; XPS; photodissociation; binding energy; ionization potential; computational; electronic structure; self-consistent field; DFT; QM MM; gas phase; liquid; solution; physisorption; metallic surface; polymer; charge transfer; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Abstract : Computational quantum chemistry methods have been applied in two particular cases: to provide insight to photoionization induced fragmentation of HgBr2 and HgCl2 molecules, and to study core-electron binding energies and chemical shifts of molecules in liquid, surface adsorbed and polymeric environments in the framework of quantum mechanics/molecular mechanics (QM/MM). In the photodissociation studies the computational work is based on the relativistic Dirac equation as the systems present strong spin-orbit interaction affecting the fragmentation processes. READ MORE