| 1. |
- Campbell, Charles, et al.
(författare)
-
Bridging model and real catalysts: general discussion
- 2016
-
Ingår i: Faraday Discussions. - 1359-6640 .- 1364-5498. ; 188, s. 565-589
-
Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- Charles Campbell opened the discussion of the paper by Hans-JoachimFreund: If you have a 3D gold particle and it spreads out to be a 2D particle whenyou adsorb CO2, it must gain energy stability. Did you estimate the energy changeof the overall process to do that?
|
|
| 2. |
- Campbell, Charles, et al.
(författare)
-
Catalyst design from theory to practice: general discussion
- 2016
-
Ingår i: Faraday Discussions. - 1359-6640 .- 1364-5498. ; 188, s. 279-307
-
Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- Hans-Joachim Freund opened the discussion of the paper by Alberto Roldan:How is the atomic hydrogen produced on the greigite surface? In the paper (DOI:10.1039/C5FD00186B) there is no comment whether you studied dissociatehydrogen adsorption.
|
|
| 3. |
|
|
| 4. |
- Sierka, Marek, et al.
(författare)
-
Oxygen adsorption on Mo(112) surface studied by ab initio genetic algorithm and experiment
- 2007
-
Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 126:23
-
Tidskriftsartikel (refereegranskat)abstract
- Density functional theory in combination with genetic algorithm is applied to determine the atomic models of p(1x2) and p(1x3) surface structures observed upon oxygen adsorption on a Mo(112) surface. The authors’ simulations reveal an unusual flexibility of Mo(112) resulting in oxygen-induced reconstructions and lead to more stable structures than any suggested so far. Comparison of the stabilities of the predicted models shows that different p(1x2) and p(1x3) structures may coexist over a wide range of oxygen pressures. A pure p(1x2) structure can be obtained only in a narrow region of oxygen pressures. In contrast, a pure p(1x3) structure cannot exist as a stable phase. The results of simulations are fully supported by a multitude of experimental data obtained from low energy electron diffraction, x-ray photoelectron spectroscopy, and scanning tunneling microscopy.
|
|
| 5. |
- Stacchiola, Dario, et al.
(författare)
-
Synthese und Struktur eines ultradünnen Alumosilicatfilms
- 2006
-
Ingår i: Angewandte Chemie. - : Wiley. - 1521-3757 .- 0044-8249. ; 118:45, s. 7798-7801
-
Tidskriftsartikel (refereegranskat)abstract
- Die atomare Struktur eines geordneten Alumosilicatfilms auf einem Mo(112)-Substrat wurde durch hochauflösende Messungen bestimmt und mithilfe der Dichtefunktionaltheorie berechnet. Bei einem niedrigen Al/Si-Verhältnis wird die Struktur dadurch gebildet, dass Al-Atome (blau) die Si-Atome (orange) im Siliciumoxidfilm ersetzen. Der Alumosilicatfilm besteht aus einer Schicht von eckenverknüpften {SiO4}- und {AlO3}-Einheiten.
|
|
| 6. |
|
|
| 7. |
|
|
| 8. |
- Herschend, Björn, 1976-
(författare)
-
Combined Molecular Dynamics and Embedded-Cluster Calculations in Metal Oxide Surface Chemistry
- 2005
-
Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
- The development and improvement of the functionality of metal oxides in heterogeneous catalysis and other surface chemical processes can greatly benefit from an atomic-level understanding of the surface chemistry. Atomistic calculations such as quantum mechanical (QM) calculations and molecular dynamics (MD) simulations can provide highly detailed information about the atomic and electronic structure, and constitute valuable complements to experimental surface science techniques.In this thesis, an embedded-cluster approach for quantum mechanical calculations has been developed to model the surface chemistry of metal oxides. In particular, CO adsorption on the MgO(001) and CeO2(110) surfaces as well as O vacancy formation at the CeO2(110) surface have been investigated. The cluster model has been thoroughly tested by comparison with electronic structure calculations for the periodic slab model.The chemical implications of distorted surface structures arising from the surface dynamics have been investigated by combining the QM embedded-cluster calculations with force-field based MD simulations. Here QM embedded-cluster calculations were performed using surface structures sampled from the MD simulations.This combined MD+QM embedded-cluster procedure was applied to the CO adsorption on MgO(001) at 50 K and the O vacancy formation on CeO2(110) at 300 K. Significant thermal variations of the CO adsorption energy and the O vacancy formation energy were observed. It was found that these variations could be estimated using the force field of the MD simulation as an interaction model. With this approach, the QM results were extrapolated to higher temperature and doped systems.
|
|
| 9. |
- McGinn, Steven, et al.
(författare)
-
New Technologies for DNA analysis-A review of the READNA Project.
- 2016
-
Ingår i: New Biotechnology. - : Elsevier BV. - 1876-4347 .- 1871-6784.
-
Forskningsöversikt (refereegranskat)abstract
- The REvolutionary Approaches and Devices for Nucleic Acid analysis (READNA) project received funding from the European Commission for 4 1/2 years. The objectives of the project revolved around technological developments in nucleic acid analysis. The project partners have discovered, created and developed a huge body of insights into nucleic acid analysis, ranging from improvements and implementation of current technologies to the most promising sequencing technologies that constitute a 3(rd) and 4(th) generation of sequencing methods with nanopores and in situ sequencing, respectively.
|
|
| 10. |
- Sauer, Fritz Joachim
(författare)
-
Alkohol- und Sprach/Mißbrauch
- 1996
-
Ingår i: Germanisten.Zeitschrift für schwedische Germanisten. - : Högskolan i Kalmar. ; 1:2
-
Annan publikation (övrigt vetenskapligt/konstnärligt)
|
|
| 11. |
|
|
| 12. |
|
|
| 13. |
|
|
| 14. |
|
|
| 15. |
|
|
| 16. |
|
|
| 17. |
|
|
| 18. |
|
|
| 19. |
|
|
| 20. |
|
|
| 21. |
|
|
| 22. |
|
|
| 23. |
|
|
| 24. |
|
|
| 25. |
|
|
| 26. |
|
|
| 27. |
- Sauer, Fritz Joachim
(författare)
-
Monaden des Schaurigen (Noréns Skuggpojkar)
- 1999
-
Ingår i: Theater heute.Die Theaterzeitschrift im 40.Jahrgang. ; 1:11, s. 78-79
-
Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)
|
|
| 28. |
|
|
| 29. |
|
|
| 30. |
|
|
| 31. |
- Sauer, Fritz Joachim
(författare)
-
Schweden und die EU
- 1998
-
Ingår i: Ausblicke 8 .Zeitschrift für österreichische Kultur und Sprache. ; Jahrg.4:Heft 2, s. 15-16
-
Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)
|
|
| 32. |
|
|
| 33. |
|
|
| 34. |
|
|
| 35. |
|
|
| 36. |
|
|
