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CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study
Authors: Rogal, Jutta; Reuter, Karsten; Scheffler, Matthias
Date of Publication (YYYY-MM-DD): 2008-04-08
Title of Journal: Physical Review B
Volume: 77
Issue / Number: 15
Start Page: 155410-1
End Page: 155410-12
Document Type: Article
ID: 357540.0


Catalytic oxidation at surfaces: insight from first-principles statistical mechanics
Authors: Rogal, Jutta
Date of Publication (YYYY-MM-DD): 2008-01-24
Title of Journal: Journal of Physics: Condensed Matter
Volume: 20
Issue / Number: 6
Start Page: 064240
End Page: 064240
Document Type: Article
ID: 401226.0


Effect of surface nanostructure on temperature programmed reaction spectroscopy: First-principles kinetic Monte Carlo simulations of CO oxidation at RuO2(110)
Authors: Rieger, Michael; Rogal, Jutta; Reuter, Karsten
Date of Publication (YYYY-MM-DD): 2008-01-11
Title of Journal: Physical Review Letters
Volume: 100
Issue / Number: 1
Start Page: 016105-1
End Page: 016105-4
Document Type: Article
ID: 322387.0


Ab initio atomistic thermodynamics for surfaces: A primer
Authors: Rogal, Jutta; Reuter, Karsten
Place of Publication: Neuilly-sur-Seine
Publisher: NATO Research and Technology Organisation
Date of Publication (YYYY-MM-DD): 2007-07
Name of Conference/Meeting: VT-142 RTO AVT/VKI Lecture Series
Title of Proceedings: Experiment, Modeling and Simulation of Gas-Surface Interactions for Reactive Flows in Hypersonic Flights
Start Page: 2-1
End Page: 2-18
Volume (in Series): Educational Notes RTO-EN-AVT-142
Document Type: Conference-Paper
ID: 319885.0


CO oxidation at Pd(100): A first-principles constrained thermodynamics study
Authors: Rogal, Jutta; Reuter, Karsten; Scheffler, Matthias
Date of Publication (YYYY-MM-DD): 2007-05-23
Title of Journal: Physical Review B
Volume: 75
Issue / Number: 20
Start Page: 205433-1
End Page: 205433-11
Document Type: Article
ID: 315284.0


First-principles statistical mechanics study of the stability of a subnanometer thin surface oxide in reactive environments: CO oxidation at Pd(100)
Authors: Rogal, Jutta; Reuter, Karsten; Scheffler, Matthias
Date of Publication (YYYY-MM-DD): 2007-01-23
Title of Journal: Physical Review Letters
Volume: 98
Issue / Number: 4
Start Page: 046101-1
End Page: 046101-4
Document Type: Article
ID: 294839.0


Density-functional theory investigation of oxygen adsorption at Pd(11N) vicinal surfaces (N=3,5,7): Influence of neighboring steps
Authors: Zhang, Yongsheng; Rogal, Jutta; Reuter, Karsten
Date of Publication (YYYY-MM-DD): 2006-09-15
Title of Journal: Physical Review B
Volume: 74
Start Page: 125414-1
End Page: 125414-9
Document Type: Article
ID: 282604.0


Stability, composition and function of palladium surfaces in oxidizing environments: A first-principles statistical mechanics approach
Authors: Rogal, Jutta
Name of University: Freie Universit├Ąt Berlin
Place of University: Berlin
Date of Approval (YYYY-MM-DD): 2006-07-19
Document Type: PhD-Thesis
ID: 288478.0


Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces
Authors: Kiejna, Adam; Kresse, Georg; Rogal, Jutta; De Sarkar, Abir; Reuter, Karsten; Scheffler, Matthias
Date of Publication (YYYY-MM-DD): 2006-01-04
Title of Journal: Physical Review B
Volume: 73
Issue / Number: 3
Start Page: 035404-1
End Page: 035404-8
Document Type: Article
ID: 248859.0


Thermodynamic stability of PdO surfaces
Authors: Rogal, Jutta; Reuter, Karsten; Scheffler, Matthias
Date of Publication (YYYY-MM-DD): 2004-02-27
Title of Journal: Physical Review B
Volume: 69
Start Page: 075421-1
End Page: 075421-8
Document Type: Article
ID: 47150.0