First-principles study on the interaction of H interstitials with grain boundaries in YA Du, L Ismer, J Rogal, T Hickel, J Neugebauer, R Drautz
Physical Review B—Condensed Matter and Materials Physics 84 (14), 144121, 2011
305 2011 Kinetic hindrance during the initial oxidation of Pd (100) at ambient pressures E Lundgren, J Gustafson, A Mikkelsen, JN Andersen, A Stierle, H Dosch, ...
Physical review letters 92 (4), 046101, 2004
272 2004 The Pd (100)–(5× 5) R27°-O surface oxide revisited M Todorova, E Lundgren, V Blum, A Mikkelsen, S Gray, J Gustafson, ...
Surface science 541 (1), 101-112, 2003
266 2003 Thermodynamic stability of PdO surfaces J Rogal, K Reuter, M Scheffler
Physical Review B 69 (7), 075421, 2004
264 2004 Diffusion of solutes in fcc Cobalt investigated by diffusion couples and first principles kinetic Monte Carlo S Neumeier, HU Rehman, J Neuner, CH Zenk, S Michel, S Schuwalow, ...
Acta Materialia 106, 304-312, 2016
176 2016 J Rogal, K Reuter, M Scheffler
Physical Review B—Condensed Matter and Materials Physics 75 (20), 205433, 2007
167 2007 First-principles statistical mechanics study of the stability of a subnanometer thin surface oxide in reactive environments: CO oxidation at Pd (100) J Rogal, K Reuter, M Scheffler
Physical review letters 98 (4), 046101, 2007
164 2007 Solid-state dimer method for calculating solid-solid phase transitions P Xiao, D Sheppard, J Rogal, G Henkelman
The Journal of chemical physics 140 (17), 2014
157 2014 Ab initio atomistic thermodynamics for surfaces: A primer J Rogal, K Reuter
MAX-PLANCK-GESELLSCHAFT ZUR FOERDERUNG DER WISSENSCHAFTEN EV BERLIN (GERMANY …, 2006
133 2006 Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces A Kiejna, G Kresse, J Rogal, A De Sarkar, K Reuter, M Scheffler
Physical Review B—Condensed Matter and Materials Physics 73 (3), 035404, 2006
126 2006 CO oxidation on Pd (100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study J Rogal, K Reuter, M Scheffler
Physical Review B—Condensed Matter and Materials Physics 77 (15), 155410, 2008
118 2008 On the role of Re in the stress and temperature dependence of creep of Ni-base single crystal superalloys P Wollgramm, H Buck, K Neuking, AB Parsa, S Schuwalow, J Rogal, ...
Materials Science and Engineering: A 628, 382-395, 2015
95 2015 Perspectives on point defect thermodynamics J Rogal, SV Divinski, MW Finnis, A Glensk, J Neugebauer, JH Perepezko, ...
physica status solidi (b) 251 (1), 97-129, 2014
88 2014 Structural transformations among austenite, ferrite and cementite in Fe–C alloys: A unified theory based on ab initio simulations X Zhang, T Hickel, J Rogal, S Fähler, R Drautz, J Neugebauer
Acta Materialia 99, 281-289, 2015
85 2015 Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study YA Du, J Rogal, R Drautz
Physical Review B—Condensed Matter and Materials Physics 86 (17), 174110, 2012
83 2012 Multiple state transition path sampling J Rogal, PG Bolhuis
The Journal of chemical physics 129 (22), 2008
79 2008 Neural-Network-Based Path Collective Variables for Enhanced Sampling of Phase Transformations J Rogal, E Schneider, ME Tuckerman
Physical Review Letters 123 (24), 245701, 2019
68 2019 Nonlinear reaction coordinate analysis in the reweighted path ensemble W Lechner, J Rogal, J Juraszek, B Ensing, PG Bolhuis
The Journal of chemical physics 133 (17), 2010
65 2010 Effect of Surface Nanostructure on Temperature Programmed Reaction Spectroscopy:<? format?> First-Principles Kinetic Monte Carlo Simulations of CO Oxidation at RuO 2 (110) M Rieger, J Rogal, K Reuter
Physical review letters 100 (1), 016105, 2008
58 2008 The reweighted path ensemble J Rogal, W Lechner, J Juraszek, B Ensing, PG Bolhuis
The Journal of chemical physics 133 (17), 174109, 2010
57 2010