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
19660 2000 Origin of the overpotential for oxygen reduction at a fuel-cell cathode JK Nørskov, J Rossmeisl, A Logadottir, L Lindqvist, JR Kitchin, T Bligaard, ...
The Journal of Physical Chemistry B 108 (46), 17886-17892, 2004
11135 2004 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
9543 2006 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
9315 2000 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
3353 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
2496 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
2090 1998 Classical and quantum dynamics in condensed phase simulations H Jónsson, G Mills, KW Jacobsen, BJ Berne, G Ciccotti, DF Coker
World Scientific, 1998
1503 1998 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
1417 2012 Systematic analysis of local atomic structure combined with 3D computer graphics D Faken, H Jónsson
Computational Materials Science 2 (2), 279-286, 1994
1398 1994 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
1267 2010 Quantum and thermal effects in G Mills, H Jónsson
Physical review letters 72 (7), 1124, 1994
1061 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
895 2007 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
625 2020 Icosahedral ordering in the Lennard-Jones liquid and glass H Jónsson, HC Andersen
Physical review letters 60 (22), 2295, 1988
620 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
614 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
526 2001 Structural changes accompanying densification of random hard-sphere packings AS Clarke, H Jónsson
Physical Review E 47 (6), 3975, 1993
516 1993 Methods for finding saddle points and minimum energy paths G Henkelman, G Jóhannesson, H Jónsson
Theoretical methods in condensed phase chemistry, 269-302, 2002
497 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
420 2014 
Jens NorskovTechnical University of DenmarkEmail verificata su dtu.dk