Sökning: "DFT calculations"

Visar resultat 21 - 25 av 251 avhandlingar innehållade orden DFT calculations.

  1. 21. Computational Studies of Metalloenzymes

    Författare :Magne Torbjörnsson; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Metalloenzymes; QM MM; DFT;

    Sammanfattning : Enzymes are involved in most reactions in nature. They are important both for the understanding of biological life and for reactions of industrial interest, e.g. in the production of artificial fertilizers, the production of biomass or biofuels. LÄS MER

  3. 22. Efficient Calculation of Nonlinear Spectroscopic Properties within the Time-Dependent Density Functional Theory Approximation

    Författare :Karan Ahmadzadeh; Patrick Norman; Johannes Neugebauer; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Cubic response; DFT; Response theory; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Sammanfattning : This thesis introduces a novel computational scheme tailored for efficient calculations of nonlinear spectroscopic observables. First, a derivation and implementation of an algorithm designed to harness the linearity of the Fock matrix construction in calculating two-photon absorption cross-sections within the self-consistent field approximation is presented. LÄS MER

  4. 23. Electronic and optical properties of conducting polymers from quantum mechanical computations

    Författare :Amina Mirsakiyeva; Anna Delin; Igor Zozoulenko; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; density functional theory; DFT; Car-Parrinello molecular dynamics; CPMD; tigh-binding; poly 3; 4-ethylenedioxythiophene ; PEDOT; selenium; PEDOS; tellurium; PEDOTe; poly p-phenylene ; poly para-phenylene ; poly 1; 4-phenylene ; naphthobischalcogenadiazoles; Fysik; Physics;

    Sammanfattning :     Conductive polymers are also known as "organic metals" due to their semiconducting properties. They are found in a wide range of applications in the field of organic electronics. However, the growing number of experimental works is not widely supported with theoretical calculations. LÄS MER

  5. 24. Ab initio modelling of alkali-ion battery electrolyte properties

    Författare :Erlendur Jonsson; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Batteries; sodium salts; lithium salts; ab initio; DFT; electrolytes; anions;

    Sammanfattning : Lithium-ion batteries are omnipresent in modern electronics. They can be found in laptops, mobile phones and electric vehicles. LÄS MER

  7. 25. Excitation and Ground-State Properties of Natural and Modified Nucleic Acid Bases

    Författare :Anders Holmén; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; ab initio; linear dichroism; DFT; transition moment; tautomerism; structure; IR; spectra; DNA bases;

    Sammanfattning : The nucleic acid bases are the carriers of genetic information in DNA and RNA. They are also the main chromophores of nucleic acids and determine their optical properties and sensitivity to UV radiation. LÄS MER