Search for dissertations about: "Quantum molecular dynamics"

Showing result 1 - 5 of 181 swedish dissertations containing the words Quantum molecular dynamics.

  2. 1. Fingerprints of light-induced molecular transients : from quantum chemical models of ultrafast x-ray spectroscopy

    Author : Jesper Norell; Michael Odelius; Sang-Kil Son; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; time-resolved x-ray spectroscopy; quantum chemistry; electronic structure; multi-configurational self-consistent field; density functional theory; molecular dynamics; Born-Oppenheimer dynamics; non-adiabatic dynamics; proton-transfer; charge-transfer; solvatization; Dyson orbital; teoretisk fysik; Theoretical Physics;

    Abstract : Absorption of sunlight generates renewable electricity and powers the growth of plants, but also causes severe damage both to synthetic materials and biological tissue. The wildly varying outcomes of these light-induced processes are ultimately determined by much slighter differences in their underlying reaction pathways, induced by the transient properties of short-lived and miniscule molecules; a powerful approach to their detection and characterization is offered by ultrafast x-ray spectroscopy, with identification of spectral fingerprints and further guidance from quantum chemical models. READ MORE

  4. 2. Algorithms for Molecular Dynamics Simulations

    Author : Fredrik Hedman; Aatto Laaksonen; Tom Darden; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; MD; first principles molecular dynamics; quantum mechanics; liquid water; parallel algorithm; data parallel; MPI; Coulombic interaction; Ewald summation; nonuniform fast Fourier transform; FFT; FFTW; NFFT; ENUF; Physical chemistry; Fysikalisk kemi;

    Abstract : Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A perspective on the field of parallel MD simulations is given. Hardware and software aspects are characterized and the interplay between the two is briefly discussed. READ MORE

  5. 3. Molecular Hole Punching : Impulse Driven Reactions in Molecules and Molecular Clusters

    Author : Michael Gatchell; Henning Zettergren; Henrik Cederquist; Henning Schmidt; Joachim Burgdörfer; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; PAHs; Fullernes; Reactions; Clusters; Interstellar Medium; Fragmentation; Non-Statistical Fragmentation; Collisions; Experiments; Molecular Dynamics; Density Functional Theory; fysik; Physics;

    Abstract : When molecules are excited by photons or energetic particles, they will cool through the emission of photons, electrons, or by fragmenting. Such processes are often thermal as they occur after the excitation energy has been redistributed across all degrees-of-freedom in the system. READ MORE

  6. 4. Reaction dynamics on highly excited states

    Author : Johanna Brinne Roos; Åsa Larson; Ioan F. Schneider; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; ab initio calculations; dissociative recombination; resonant ion-pair formation; mutual neutralization; molecular electronic states; molecule-electron collisions; quantum chemistry; molecular dynamics; Chemical physics; Kemisk fysik; Molecular physics; Molekylfysik; kemisk fysik; Chemical Physics;

    Abstract : In this thesis I have performed theoretical studies on the reaction dynamics in few-atom molecules. In particular, I have looked at reaction processes in which highly excited resonant states are involved. READ MORE

  7. 5. Quantum Dynamics of Molecular Systems and Guided Matter Waves

    Author : Mauritz Andersson; Tamar Seideman; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; quantum dynamics; femtosecond spectroscopy; photoelectron spectroscopy; resonances; nonadiabatic interaction; coherent state representation; adaptive numerical method; Kvantkemi; Quantum chemistry; Kvantkemi; Quantum Chemistry; kvantkemi;

    Abstract : Quantum dynamics is the study of time-dependent phenomena in fundamental processes of atomic and molecular systems. This thesis focuses on systems where nature reveals its quantum aspect; e.g. in vibrational resonance structures, in wave packet revivals and in matter wave interferometry. READ MORE