Publications from the Jónsson group, arranged by topic:

Solids (crystalline and amorphous)

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A. Pedersen, G. Henkelman, J. Schiøtz and H. Jónsson, `Long timescale simulation of a Grain boundary in copper', New Journal of Physics 11, 073034 (2009). (article in pdf format).

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A. Pedersen and H. Jónsson, `Simulations of Hydrogen Diffusion at Grain Boundaries in Aluminum', Acta Materialia 57, 4036 (2009). (article in pdf format).

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A. Pedersen, L. Pizzagalli and H. Jónsson, `Finding mechanism of transitions in complex systems: Formation and migration of dislocation kinks in a silicon crystal', Journal of Physics Condensed Matter 21, 084210 (2009). (article in pdf format).

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L. Pizzagalli, A. Pedersen, A. Arnaldsson, H. Jónsson and P. Beauchamp, `Theoretical study of kinks on screw dislocation in silicon', Physical Review B 77, 064106 (2008). (article in pdf format).

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L. Pizzagalli, P. Beauchamp and H. Jónsson, `Calculations of dislocation mobility using nudged elastic band method and first principles DFT calculations', Philosophical Magazine 88, 91 (2008). (article in pdf format).

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R. Van Ginhoven, H. Jónsson and L. R. Corrales, `Characterization of exciton self-trapping in amorphous silica', J. Non-Cryst. Solids, vol. 352, p. 2589 (2006). (article in pdf format).

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R. M. Van Ginhoven, H. Jónsson and L. R. Corrales, `Cleavage and Recovery of Molecular Water in Silica', J. Phys. Chem. B, vol. 109, p. 10936 (2005). (abstract, article in pdf format).

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R. M. Van Ginhoven, L. R. Corrales and H. Jónsson, `Silica glass structure generation for ab initio calculations', Phys. Rev. B vol. 71, 024208 (2005). (abstract, article in pdf format).

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W. Stier, L. G. Camargo, F. Óskarsson and H. Jónsson, `Hydrogen storage in magnesium based alloys', Prepr. Pap.-Am. Chem. Soc., Div. Fuel Chem., vol. 50(1), page 15 (2005). (article in pdf format).

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R. M. Van Ginhoven, H. Jónsson, K. A. Peterson, M. Dupuis, and L. R. Corrales, `An ab initio study of self-trapped excitons in alpha-quartz', J. Chem. Phys. vol. 118, 6582 (2003). (abstract, article in pdf format).

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F. Gao, G. Henkelman, W. J. Weber, L. R. Corrales and H. Jónsson, `Finding Possible Transition States of Defects in Silicon-Carbide and Alpha-Iron using the Dimer Method', Nucl. Instr. and Meth. in Phys. Res. B, 202, 1 (2003).

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Blas Uberuaga, Graeme Henkelman, H. Jónsson, Scott Dunham, W. Windl and R. Stumpf, `Theoretical Studies of Self-Diffusion and Dopant Clustering in Semiconductors', Physica Status Solidi B, 233, 24 (2002). (abstract, the article in pdf format).

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Graeme Henkelman, Blas Uberuaga, Scott Dunham and H. Jónsson, `Simulations of dopant clustering in silicon: Dimer calculations using DFT forces', 2nd International Conference on Computational Nanoscience and Nanotechnology, April 2002, p. 144 (2002). (abstract, the article in pdf format)

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L. R. Corrales, J. Song, R. M. VanGinhoven, and H. Jónsson, `Computational studies of self-trapped excitons in silica', NATO Advanced Studies Institute Proceedings on "Defects in SiO2 and related dielectrics: Science and technology" held in Erice, Italy. Eds: G. Pacchioni et al. Pages 329-337 (Kluwer Academic, Dordrecht, 2000). (abstract)

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J. Song, L. R. Corrales, G. Kresse, and H. Jónsson, `Migration of O-vacancies in alpha-quartz: The effect of excitons and electron holes', Physical Review B , Vol. 64, p. 134102 (2001). (abstract, the article, color figures and more info).

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J. Song, R. vanGinhoven, L. R. Corrales, and H. Jónsson, `Self-trapped Excitons at the Quartz(0001) Surface', Faraday Discuss. vol. 117, p. 303 (2000). (abstract, pdf file with article, pdf file with discussions)

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J. Song, H. Jónsson, and L. R. Corrales, `Self-Trapped Excitons in Quartz', Nucl. Inst. Meth. Phys. Res. B, vol. 166-167, p. 453 (2000), (abstract, article in pdf format)

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L. R. Corrales, H. Jónsson, J. Song, and R. M. VanGinhoven, `A Comparative Study of Oxygen Vacancy Migration Pathways in Crystalline Polymorphs of Silica', in "Waste Management Science and Technology in the Ceramic and Nuclear Industries", G. L. Smith, G. T. Chandler and B. Mobasher, eds. (The American Ceramics Society, Westerville, Ohio). (abstract, article in pdf format)

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E.R. Batista S. Xantheas and H. Jónsson `Electric Fields in Ice and Near Water Clusters' Journal of Chemical Physics, vol. 112, p. 3285 (2000). (abstract, a article in pdf format)

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S.G. Srinivasan, J.W. Cahn, H. Jónsson, and G. Kalonji `Excess energy of grain-boundary trijunctions: an atomistic simulation study' Acta Mater., Vol. 47, p. 2821 (1999). (abstract, and article in pdf format)

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E. Batista S. Xantheas and H. Jónsson `Multipole Moments of Water Molecules in Clusters and Ice Ih from First Principles Calculations' Journal of Chemical Physics, Vol. 111, page 6011 (1999). (abstract, and article in pdf format)

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E. Batista, S. Xantheas and H. Jónsson, `Molecular multipole moments of water molecules in ice Ih' Journal of Chemical Physics, vol. 109, p. 4546 (1998). (abstract, a article in pdf format and ps file)

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T. Rasmussen, K.W. Jacobsen, T. Leffers, O.B. Pedersen, S.G. Srinivasan and H. Jónsson, `Atomistic Determination of Cross-Slip Pathway and Energetics', Physical Review Letters, vol. 79, p. 3676 (1997). (abstract, article in pdf format)

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A. Goldstein and H. Jónsson, `EAM type potentials for HCP metals: Zr', Philosophical Magazine B vol. 71, p. 1041 (1995). (abstract)

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S. Shumway, A. S. Clarke and H. Jónsson, `Molecular Dynamics Simulations of Pressure-induced Glass Transition', Journal of Chemical Physics, vol. 102, p. 1796 (1995). (abstract, article in pdf format)

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J. Hoekstra, H. Yan, G. Kalonji, and H. Jónsson, `Structure and Properties of Strained Crystalline Multilayers: A Molecular Dynamics Study', Mat. Res. Soc. Symp. Proc., vol. 351, p. 349 (1994). (abstract)

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J. Hoekstra, H. Yan, G. Kalonji, and H. Jónsson, `Structural Variations in Strained Crystalline Multilayers', Journal of Materials Research, vol. 9, p. 2190 (1994). (abstract)

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D. Faken and H. Jónsson, `Systematic Analysis of Local Atomic Structure Combined with 3D Computer Graphics', Computational Materials Science, vol. 2, p. 279 (1994). (abstract, article in pdf format)

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A. Clarke and H. Jónsson, `Structural changes accompanying densification of random hard-sphere packings', Phys. Rev. E vol. 47, p. 3975 (1993). (abstract, article in pdf format)

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H. Jónsson and H.C. Andersen, 'Icosahedral Ordering in the Lennard-Jones Liquid and Glass', Physical Review Letters, 60, 2295 (1988). (article in pdf format)

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