Essays about: "TDDFT"

Found 4 essays containing the word TDDFT.

  1. 1. Charge transfer states at polymer solar cell interfaces : Insights from atomic-scale modeling

    University essay from Karlstads universitet/Institutionen för ingenjörsvetenskap och fysik (from 2013)

    Author : Rickard Svensson; [2022]
    Keywords : organic solar cells; OSC; polymer; interface; charge transfer; non-fullerene acceptor; PYT; PBDB-T; DFT; TD-DFT; conformation; alkyl groups; methylation; HOMO; LUMO; FMO; NTO; UV-Vis; DOS; exciton; exciton binding energy; dipole moment; open-circuit voltage; organiska solceller; OSC; polymer; gränssnitt; laddningsöverföring; icke-fullerenacceptor; PYT; PBDB-T; DFT; TD-DFT; konformation; alkylgrupper; metylering; HOMO; LUMO; FMO; NTO; UV-Vis; DOS; exciton; excitonbindningsenergi; dipolmoment; tomgångsspänning;

    Abstract : Organic solar cells (OSCs) based on non-fullerene acceptors (NFAs) have attracted a great deal of attention in recent years due to their rapidly increasing efficiency and enormous potential. In this work, the optical and electronic properties of systems containing the very promising non-fullerene acceptor PYT have been thoroughly studied with the use of the density functional theory (DFT) and the time-dependent density functional theory (TDDFT). READ MORE

  3. 2. Structural integrity of highly ionized peptides

    University essay from Uppsala universitet/Molekyl- och kondenserade materiens fysik

    Author : Ibrahim Eliah Dawod; [2019]
    Keywords : X-ray free-electron laser; X-ray imaging; XFEL; Computer simulations; Radiation damage; Ab-initio molecular dynamics; DFT; TDDFT; Excited states; Femtosecond; Bioimaging;

    Abstract : In order to understand the behaviour and function of proteins, their three dimensional structure needs to be known. Determination of macro-molecules’ structures is done using X-ray diffraction or electron microscopy, where the resulting diffraction pattern is used for molecular reconstruction. READ MORE

  4. 3. On the aqueous reactions of the aminyl radical with molecular oxygen and the superoxide anion

    University essay from KTH/Skolan för kemivetenskap (CHE)

    Author : Björn Dahlgren; [2012]
    Keywords : ;

    Abstract : Two key routes of the oxidation of ammonia is the reaction between the aminyl radical with molecular oxygen and superoxide. Fundamental insights in its oxidation is of great importance to both our understanding of atmospheric chemistry, biological effects as well as the safety assessments in nuclear industry. READ MORE

  5. 4. Theoretical studies of optical absorption in low-bandgap polymers

    University essay from Institutionen för fysik, kemi och biologi

    Author : Daniel Karlsson; [2005]
    Keywords : ZINDO; Density functional theory; Hartree Fock method; Low bandgap polymers; Absorption spectra; Semi empirical methods; Plastic solar cells;

    Abstract : The absorption spectra of a recently designed low-bandgap conjugated polymer has been studied using the semi-empirical method ZINDO and TDDFT/B3LYP/6-31G. The vertical excitation energies have been calculated for monomer up to hexamer. READ MORE