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          Institute: Fritz-Haber-Institut     Collection: Theory     Display Documents


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First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Concepts, status, and frontiers
Authors: Reuter, Karsten
Title of Book: Modeling Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System
Start Page: 71
End Page: 111
Place of Publication: Weinheim
Publisher: Wiley-VCH
Date of Publication (YYYY-MM-DD): 2011
Document Type: InBook
ID: 397332.0
 
Full text / Content available
Band parameters and strain effects in ZnO and group-III nitrides
Authors: Yan, Qimin; Rinke, Patrick; Winkelnkemper, Momme; Qteish, A.; Bimberg, D.; Scheffler, Matthias; Van de Walle, Chris G.
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Semiconductor Science and Technology
Volume: 26
Issue / Number: 01
Sequence Number of Article: 014037
Document Type: Article
ID: 477152.0
Crystallography and Surface Structure: An Introdruction for Surface Scientists and Nanoscientists
Authors: Hermann, Klaus
Place of Publication: Weinheim
Publisher: Wiley-VCH Verlag
Date of Publication (YYYY-MM-DD): 2011
Physical Description
(e.g. Total Number of Pages):
 288
Document Type: Book
ID: 498951.0
Density functional theory study of oxygen and water adsorption on SrTiO3(001)
Authors: Guhl, Hannes
Name of University: Humboldt-Universität
Place of University: Berlin
Date of Approval (YYYY-MM-DD): 2010-12-03
Document Type: PhD-Thesis
ID: 536122.0
 
Full text / Content available
A First-Principles Based Multiscale Approach from the Electronic to the Continuum Regime: CO Oxidation at RuO2(110)
Authors: Matera, Sebastian
Name of University: Technische Universität
Place of University: Berlin
Date of Approval (YYYY-MM-DD): 2010-11-12
Document Type: PhD-Thesis
ID: 536091.0
 
Full text / Content available
First-principles based models for lateral interactions of adsorbates
Authors: Rieger, Michael
Name of University: Freie Universität
Place of University: Berlin
Date of Approval (YYYY-MM-DD): 2010-11-01
Document Type: PhD-Thesis
ID: 536092.0
 
Full text / Content available
Equilibrium structure of ferrofluid aggregates
Authors: Yoon, Mina; Tománek, David
Date of Publication (YYYY-MM-DD): 2010-10-28
Title of Journal: Journal of Physics: Condensed Matter
Volume: 22
Start Page: 455105-1
End Page: 455105-6
Document Type: Article
ID: 504871.0
Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory
Authors: Havu, Paula; Blum, Volker; Havu, Ville; Rinke, Patrick; Scheffler, Matthias
Date of Publication (YYYY-MM-DD): 2010-10-25
Title of Journal: Physical Review B
Volume: 82
Sequence Number of Article: 161418(R)
Document Type: Article
ID: 502392.0
 
Full text / Content available
Ab-initio Modeling of Physisorption at Metal Surfaces. A van der Waals Density-Functional Study of Benzene Adsorption at Ag(111)
Authors: Axmann, Falko
Type of Thesis (e.g.Diploma): diplom
Date of Approval (YYYY-MM-DD): 2010-10
Name of University: Freie Universität
Place of University: Berlin
Document Type: Thesis
ID: 535371.0
 
Full text / Content available
Density-Functional Theory Exchange-Correlation Functionals for Hydrogen Bonds in Water
Authors: Santra, Biswajit
Name of University: Technische Universität
Place of University: Berlin
Date of Approval (YYYY-MM-DD): 2010-08-31
Document Type: PhD-Thesis
ID: 536089.0
 
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Entries: 1-10  
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