First-principles study on the interaction of H interstitials with grain boundaries in - and -Fe YA Du, L Ismer, J Rogal, T Hickel, J Neugebauer, R Drautz Physical Review B—Condensed Matter and Materials Physics 84 (14), 144121, 2011 | 287 | 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 | 271 | 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 | 264 | 2003 |
Thermodynamic stability of PdO surfaces J Rogal, K Reuter, M Scheffler Physical Review B 69 (7), 075421, 2004 | 254 | 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 | 168 | 2016 |
oxidation at : A first-principles constrained thermodynamics study J Rogal, K Reuter, M Scheffler Physical Review B—Condensed Matter and Materials Physics 75 (20), 205433, 2007 | 165 | 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 | 162 | 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), 174104, 2014 | 143 | 2014 |
Ab initio atomistic thermodynamics for surfaces: A primer J Rogal, K Reuter MAX-PLANCK-GESELLSCHAFT ZUR FOERDERUNG DER WISSENSCHAFTEN EV BERLIN (GERMANY …, 2006 | 127 | 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 | 124 | 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 | 115 | 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 | 91 | 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 | 84 | 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 | 83 | 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 | 79 | 2012 |
Multiple state transition path sampling J Rogal, PG Bolhuis The Journal of chemical physics 129 (22), 224107, 2008 | 76 | 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 | 66 | 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), 174110, 2010 | 64 | 2010 |
Effect of surface nanostructure on temperature programmed reaction spectroscopy: 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 | 57 | 2008 |
The reweighted path ensemble J Rogal, W Lechner, J Juraszek, B Ensing, PG Bolhuis The Journal of chemical physics 133 (17), 174109, 2010 | 55 | 2010 |