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Jutta Rogal
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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
2622004
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
2422003
Thermodynamic stability of PdO surfaces
J Rogal, K Reuter, M Scheffler
Physical Review B 69 (7), 075421, 2004
2152004
First-principles study on the interaction of H interstitials with grain boundaries in α-and γ-Fe
YA Du, L Ismer, J Rogal, T Hickel, J Neugebauer, R Drautz
Physical Review B 84 (14), 144121, 2011
2022011
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
1482007
CO oxidation at Pd (100): A first-principles constrained thermodynamics study
J Rogal, K Reuter, M Scheffler
Physical Review B 75 (20), 205433, 2007
1472007
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
1142016
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 73 (3), 035404, 2006
1112006
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 77 (15), 155410, 2008
1042008
Ab initio atomistic thermodynamics for surfaces: A primer
J Rogal, K Reuter
MAX-PLANCK-GESELLSCHAFT ZUR FOERDERUNG DER WISSENSCHAFTEN EV BERLIN (GERMANY …, 2006
982006
The reweighted path ensemble
J Rogal, W Lechner, J Juraszek, B Ensing, PG Bolhuis
The Journal of chemical physics 133 (17), 174109, 2010
87*2010
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
862014
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
712015
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
672015
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
662014
Multiple state transition path sampling
J Rogal, PG Bolhuis
The Journal of chemical physics 129 (22), 224107, 2008
662008
Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study
YA Du, J Rogal, R Drautz
Physical Review B 86 (17), 174110, 2012
632012
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
572010
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
552008
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
312019
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Articles 1–20