| 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 | 337 | 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 | 284 | 2004 |
| Thermodynamic stability of PdO surfaces J Rogal, K Reuter, M Scheffler Physical Review B 69 (7), 075421, 2004 | 276 | 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 | 271 | 2003 |
| 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 | 199 | 2016 |
| 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 | 176 | 2014 |
| 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 | 175 | 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 | 167 | 2007 |
| Ab initio atomistic thermodynamics for surfaces: A primer J Rogal, K Reuter MAX-PLANCK-GESELLSCHAFT ZUR FOERDERUNG DER WISSENSCHAFTEN EV BERLIN (GERMANY …, 2006 | 147 | 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 | 130 | 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 | 119 | 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 | 109 | 2015 |
| 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 | 98 | 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 | 96 | 2014 |
| 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 | 91 | 2012 |
| 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 | 85 | 2019 |
| Multiple state transition path sampling J Rogal, PG Bolhuis The Journal of chemical physics 129 (22), 2008 | 84 | 2008 |
| The seventh blind test of crystal structure prediction: structure generation methods LM Hunnisett, J Nyman, N Francia, NS Abraham, CS Adjiman, ... Structural Science 80 (6), 2024 | 80 | 2024 |
| 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 | 75 | 2010 |
| The seventh blind test of crystal structure prediction: structure ranking methods LM Hunnisett, N Francia, J Nyman, NS Abraham, S Aitipamula, T Alkhidir, ... Structural Science 80 (6), 2024 | 70 | 2024 |
