Prati
Jutta Rogal
Naslov
Citirano
Citirano
Godina
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
2702004
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
2692011
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
2582003
Thermodynamic stability of PdO surfaces
J Rogal, K Reuter, M Scheffler
Physical Review B 69 (7), 075421, 2004
2442004
CO oxidation at Pd (100): A first-principles constrained thermodynamics study
J Rogal, K Reuter, M Scheffler
Physical Review B 75 (20), 205433, 2007
1632007
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
1582007
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
1532016
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
1252014
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
1212006
Ab initio atomistic thermodynamics for surfaces: A primer
J Rogal, K Reuter
MAX-PLANCK-GESELLSCHAFT ZUR FOERDERUNG DER WISSENSCHAFTEN EV BERLIN (GERMANY …, 2006
1172006
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
1122008
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
842015
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
792015
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
792014
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
762012
Multiple state transition path sampling
J Rogal, PG Bolhuis
The Journal of chemical physics 129 (22), 224107, 2008
752008
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
622010
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
592019
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
562008
The reweighted path ensemble
J Rogal, W Lechner, J Juraszek, B Ensing, PG Bolhuis
The Journal of chemical physics 133 (17), 174109, 2010
522010
Sustav trenutno ne može provesti ovu radnju. Pokušajte ponovo kasnije.
Članci 1–20