Sökning: "Molecular Dynamics"

Visar resultat 6 - 10 av 1130 avhandlingar innehållade orden Molecular Dynamics.

1. 6. Reaction dynamics on highly excited states

   Författare :Johanna Brinne Roos; Åsa Larson; Ioan F. Schneider; Stockholms universitet; []
   Nyckelord :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;

   Sammanfattning : 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. LÄS MER

3. 7. Dynamics in Ceria and Related Materials from Molecular Dynamics and Lattice Dynamics

   Författare :Anders Gotte; Kersti Hermansson; Micael Baudin; Anatoly Belonoshko; Uppsala universitet; []
   Nyckelord :Inorganic chemistry; molecular dynamics; diffusion; surface dynamics; ionic surfaces; Oorganisk kemi;

   Sammanfattning : In discussions of heterogeneous catalysis and other surface-related phenomena, the dynamical properties of the catalytic material are often neglected, even at elevated temperatures. An example is the three-way catalyst (TWC), used for treatment of exhaust gases from combustion engines operating at several hundred degrees Celsius. LÄS MER

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

   Författare :Jesper Norell; Michael Odelius; Sang-Kil Son; Stockholms universitet; []
   Nyckelord :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;

   Sammanfattning : 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. LÄS MER

5. 9. Leveraging Intermediate Representations for High-Performance Portable Discrete Fourier Transform Frameworks : with Application to Molecular Dynamics

   Författare :Måns Andersson; Stefano Markidis; Artur Podobas; Niclas Jansson; Ivy Bo Peng; Hartwig Anzt; KTH; []
   Nyckelord :Intermediate Representation; Discrete Fourier Transform; Fast Fourier Transform; Molecular Dynamics; Mellankod; diskret Fouriertransform; snabb Fouriertransform; Molekyldynamik;

   Sammanfattning : The Discrete Fourier Transform (DFT) and its improved formulations, the Fast Fourier Transforms (FFTs), are vital for scientists and engineers in a range of domains from signal processing to the solution of partial differential equations.  A growing trend in Scientific Computing is heterogeneous computing, where accelerators are used instead or together with CPUs. LÄS MER

7. 10. Structure, Dynamics and Thermodynamics of Liquid Water : Insights from Molecular Simulations

   Författare :Kjartan Thor Wikfeldt; Lars G. M. Pettersson; Francesco Sciortino; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Liquid water; supercooled water; diffraction; structure modeling; molecular dynamics; x-ray spectroscopy; EXAFS; SAXS; Physics; Fysik; Theoretical Physics; teoretisk fysik;

   Sammanfattning : Water is a complex liquid with many unusual properties. Our understanding of its physical, chemical and biological properties is greatly advanced after a century of dedicated research but there are still many unresolved questions. LÄS MER