A climbing image nudged elastic band method for finding saddle points and minimum energy paths G Henkelman, BP Uberuaga, H Jónsson The Journal of chemical physics 113 (22), 9901-9904, 2000 | 16925 | 2000 |

Origin of the overpotential for oxygen reduction at a fuel-cell cathode JK Nřrskov, J Rossmeisl, A Logadottir, L Lindqvist, JR Kitchin, T Bligaard, ... The Journal of Physical Chemistry B 108 (46), 17886-17892, 2004 | 9343 | 2004 |

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points G Henkelman, H Jónsson The Journal of chemical physics 113 (22), 9978-9985, 2000 | 8376 | 2000 |

A fast and robust algorithm for Bader decomposition of charge density G Henkelman, A Arnaldsson, H Jónsson Computational Materials Science 36 (3), 354-360, 2006 | 8202 | 2006 |

A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives G Henkelman, H Jónsson The Journal of chemical physics 111 (15), 7010-7022, 1999 | 3012 | 1999 |

Reversible work transition state theory: application to dissociative adsorption of hydrogen G Mills, H Jónsson, GK Schenter Surface Science 324 (2-3), 305-337, 1995 | 2314 | 1995 |

Nudged elastic band method for finding minimum energy paths of transitions H Jónsson, G Mills, KW Jacobsen Classical and quantum dynamics in condensed phase simulations, 385-404, 1998 | 1894 | 1998 |

Classical and quantum dynamics in condensed phase simulations H Jónsson, G Mills, KW Jacobsen, BJ Berne, G Ciccotti, DF Coker World Scientific, 1998 | 1387 | 1998 |

Systematic analysis of local atomic structure combined with 3D computer graphics D Faken, H Jónsson Computational Materials Science 2 (2), 279-286, 1994 | 1248 | 1994 |

A theoretical evaluation of possible transition metal electro-catalysts for N 2 reduction E Skulason, T Bligaard, S Gudmundsdóttir, F Studt, J Rossmeisl, ... Physical Chemistry Chemical Physics 14 (3), 1235-1245, 2012 | 1200 | 2012 |

Modeling the electrochemical hydrogen oxidation and evolution reactions on the basis of density functional theory calculations E Skúlason, V Tripkovic, ME Björketun, S Gudmundsdóttir, G Karlberg, ... The Journal of Physical Chemistry C 114 (42), 18182-18197, 2010 | 1099 | 2010 |

Quantum and thermal effects in dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems G Mills, H Jónsson Physical review letters 72 (7), 1124, 1994 | 1000 | 1994 |

Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt (111) electrode E Skúlason, GS Karlberg, J Rossmeisl, T Bligaard, J Greeley, H Jónsson, ... Physical Chemistry Chemical Physics 9 (25), 3241-3250, 2007 | 776 | 2007 |

Icosahedral ordering in the Lennard-Jones liquid and glass H Jónsson, HC Andersen Physical review letters 60 (22), 2295, 1988 | 617 | 1988 |

Comparison of methods for finding saddle points without knowledge of the final states RA Olsen, GJ Kroes, G Henkelman, A Arnaldsson, H Jónsson The Journal of chemical physics 121 (20), 9776-9792, 2004 | 580 | 2004 |

Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table G Henkelman, H Jónsson The Journal of Chemical Physics 115 (21), 9657-9666, 2001 | 519 | 2001 |

Structural changes accompanying densification of random hard-sphere packings AS Clarke, H Jónsson Physical Review E 47 (6), 3975, 1993 | 496 | 1993 |

NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 2020 | 468 | 2020 |

Methods for finding saddle points and minimum energy paths G Henkelman, G Jóhannesson, H Jónsson Theoretical methods in condensed phase chemistry, 269-302, 2002 | 464 | 2002 |

Improved initial guess for minimum energy path calculations S Smidstrup, A Pedersen, K Stokbro, H Jónsson The Journal of chemical physics 140 (21), 2014 | 346 | 2014 |