4 Matching Results

Search Results

Advanced search parameters have been applied.
in creator/contributor: "Jonsson, Hannes"  
Results: 1 - 4
open access

Method for long time scale simulations of solids: Application to crystal growth and dopant clustering

Description: An important challenge in theoretical chemistry is the time scale problem. Atomic motion can be simulated directly by integrating Newton's equations over a time scale of nanoseconds, but most interesting chemical reactions take place on a time scale of seconds. We have developed a methodology to bridge this time scale gap using harmonic transition state theory suitable for solid systems. Possible reactive events and their rates are found with a saddle point finding method called the dimer metho… more
Date: January 1, 2002
Creator: Henkelman, G. A. (Graeme A.); Uberuaga, B. P. (Blas Pedro) & Jónsson, Hannes,
Item Type: Refine your search to only Article
Partner: UNT Libraries Government Documents Department
open access

Theoretical Studies of Hydrogen Storage Alloys.

Description: Theoretical calculations were carried out to search for lightweight alloys that can be used to reversibly store hydrogen in mobile applications, such as automobiles. Our primary focus was on magnesium based alloys. While MgH{sub 2} is in many respects a promising hydrogen storage material, there are two serious problems which need to be solved in order to make it useful: (i) the binding energy of the hydrogen atoms in the hydride is too large, causing the release temperature to be too high, and… more
Date: March 22, 2012
Creator: Jonsson, Hannes
Item Type: Refine your search to only Text
Partner: UNT Libraries Government Documents Department
open access

Metal Oxides in the Environment

Description: Oxides are ubiquitous in much of environmental chemistry. Silica and related glasses are potential vehicles by which radioactive elements may be sequestered and stored. The migration of toxic waste in ground water is largely influenced by interactions at the liquid-solid interface, with several metal oxides making up the bulk of soil. In addition, metal oxides with Bronsted acid or Lewis base functionality are potential replacements for many traditional liquid catalysis that are hazardous to wo… more
Date: August 30, 2002
Creator: Jonsson, Hannes; Corrales, L. Rene; Gabriel, Peggy; Haw, James F.; Henkelman, Graeme A.; Neurock, Matthew et al.
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
Back to Top of Screen