Publications from the Jónsson group, arranged by topic:

Rate theory

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'A method for finding the ridge between saddle points applied to rare event rate estimates', J. B. Maronsson, H. Jónsson and T. Vegge, Phys. Chem. Chem. Phys. 14, 2884 (2012). (article in pdf format).
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'Path Optimization with Application to Tunneling', D.M. Einarsdóttir, A. Arnaldsson, F. Óskarsson and H. Jónsson, Lecture Notes in Computer Science 7134, 45 (2012). (article in pdf format).
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'Simulated Annealing with Coarse Graining and Distributed Computing', A. Pedersen, J-C. Berthet and H. Jónsson, Lecture Notes in Computer Science 7134, 34 (2012). (article in pdf format).
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H. Jónsson, `Simulation of Surface Processes', Proceedings of the National Academy of Sciences 108, 944 (2011), (article in pdf format).
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A. Pedersen, S. F. Hafstein and H. Jónsson, `Efficient Sampling of Saddle Points with the Minimum-Mode Following Method', SIAM Journal of Scientific Computing 33, 633 (2011), (article in pdf format).
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A. Pedersen and H. Jónsson, `Distributed Implementation of the Adaptive Kinetic Monte Carlo Method', Mathematics and Computers in Simulation 80, 1487 (2010). (article in pdf format).
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S. Andersson, G. Nyman, A. Arnaldsson, U. Manthe and H. Jónsson, `Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH4 Reaction Rate', J. Phys. Chem. A 113, 4468 (2009). (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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G. Henkelman, A. Arnaldsson and H. Jónsson, `Theoretical calculations of CH4 and H2 associative desorption from Ni(111): Could subsurface hydrogen play an important role?', J. Chem. Phys., vol. 124, p. 044706 (2006). (article in pdf format).
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T. Bligaard and H. Jónsson, `Optimization of hyperplanar transition states: Application to 2D test problems', Comp. Phys. Commun., vol. 169, p. 284 (2005). (abstract, article in pdf format).
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R. A. Olsen, G. J. Kroes, G. Henkelman, A. Arnaldsson and H. Jónsson, `Comparison of methods for finding saddle points without knowledge of the final states', J. Chem. Phys. vol. 121, 9776 (2004). (abstract, article in pdf format).
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G. Henkelman and H. Jónsson, `Long time scale simulations of Al(100) crystal growth', in "Atomistic Aspects of Epitaxial Growth", M. Kotrla et al. (eds.), page 63 (Kluwer, Netherlands, 2002). (abstract)
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G. Henkelman and H. Jónsson, `Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table', J. Chem. Phys., Vol. 115, p. 9657 (2001). (abstract, the article in pdf format)
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G. Henkelman and H. Jónsson, `Simulations of long time scale dynamics using the dimer method', Mat. Res. Soc. Symp. Proc. 677, AA8.1.1 (2001). (abstract, the article in pdf format)
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G. H. Jóhannesson and H. Jónsson, `Optimization of Hyperplanar Transition States', Journal of Chemical Physics, Vol. 115, p. 9644 (2001). (abstract, the article in pdf format)
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G. Henkelman, B. Uberuaga and H. Jónsson, `A Climbing-Image NEB Method for Finding Saddle Points and Minimum Energy Paths', J. Chem. Phys. Vol. 113, p. 9901 (2000). (abstract, article in pdf format)
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G. Henkelman and H. Jónsson, `Improved Tangent Estimate in the NEB Method for Finding Minimum Energy Paths and Saddle Points', J. Chem. Phys. Vol. 113, p. 9978 (2000). (abstract, article in pdf format)
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G. Henkelman, G. Jóhannesson, and H. Jónsson, `Methods for Finding Saddle Points and Minimum Energy Paths', Progress on Theoretical Chemistry and Physics, ed. S. D. Schwartz (Kluwar Academic Publishers, 2000). (abstract, and chapter in pdf format)
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G. Henkelman and H. Jónsson, `A Dimer Method for Finding Saddle Points on High Dimensional Potential Surfaces Using Only First Derivatives', J. Chem. Phys., Vol. 111, page 7010 (1999) (abstract, a article in pdf format, and a post script file with the paper)
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G. Mills, G. K. Schenter, D. Makarov and H. Jónsson, `RAW Quantum Transition State Theory', in `Classical and Quantum Dynamics in Condensed Phase Simulations', ed. B. J. Berne, G. Ciccotti and D. F. Coker (World Scientific, 1998), page 405. (abstract, a article in pdf format)
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H. Jónsson, G. Mills, K. W. Jacobsen, `Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions', in `Classical and Quantum Dynamics in Condensed Phase Simulations', ed. B. J. Berne, G. Ciccotti and D. F. Coker (World Scientific, 1998), page 385. (abstract, a article in pdf format)
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G. Mills, G. K. Schenter, D. Makarov and H. Jónsson, `Generalized Path Integral Based Quantum Transition State Theory', Chemical Physics Letters, vol. 278, p. 91 (1997). (abstract, article in pdf format)
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G. Mills, H. Jónsson and G. K. Schenter, `Reversible Work Based Transition State Theory: Application to H2 Dissociative Adsorption', Surface Science, vol. 324, p. 305 (1995). (abstract, article in pdf format)
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G. K. Schenter, G. Mills, and H. Jónsson, `Reversible Work Based Quantum Transition State Theory', Journal of Chemical Physics, vol. 101, p. 8964 (1994). (abstract, article in pdf format)
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G. Mills and H. Jónsson, `Quantum and Thermal Effects in H2 Dissociative Adsorption: Evaluation of Free Energy Barriers in Multidimensional Quantum Systems', Physical Review Letters, vol. 72, p. 1124 (1994). (abstract, article in pdf format)


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