Search for dissertations about: "ab initio molecular dynamics"
Showing result 1 - 5 of 92 swedish dissertations containing the words ab initio molecular dynamics.
-
1. Reaction dynamics on highly excited states
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
-
2. Algorithms for Molecular Dynamics Simulations
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
-
3. The water molecule in gaseous, liquid and solid surroundings : an ab initio molecular dynamics study
Abstract : .... READ MORE
-
4. Studies of Material Properties using Ab Initio and Classical Molecular Dynamics
Abstract : In this thesis, material properties have been examined under extreme conditions in computer-based calculations.The research on iron (Fe), nickel (Ni), and ferropericlase (Mg1-xFexO) are not only important for our understanding of the Earth, but also for an improved knowledge of these materials per se. READ MORE
-
5. Combined Molecular Dynamics and Embedded-Cluster Calculations in Metal Oxide Surface Chemistry
Abstract : The development and improvement of the functionality of metal oxides in heterogeneous catalysis and other surface chemical processes can greatly benefit from an atomic-level understanding of the surface chemistry. Atomistic calculations such as quantum mechanical (QM) calculations and molecular dynamics (MD) simulations can provide highly detailed information about the atomic and electronic structure, and constitute valuable complements to experimental surface science techniques. READ MORE