Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Elly J. Karlsen"'
Autor:
Alexey A. Sokol, John Casci, Stefan T. Bromley, Alexander J. Turner, Samuel A. French, Georg Schreckenbach, C. Richard A. Catlow, John Kendrick, Merethe Sjøvoll, Walter Thiel, Stephan Thiel, Alex H. de Vries, Adil Fahmi, Paul Sherwood, Christian Lennartz, Frank Terstegen, Frank King, Ansgar Schäfer, Stephen C. Rogers, Martyn F. Guest, Mike Watson, S. R. Billeter, Elly J. Karlsen
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 632:1-28
We describe the work of the European project QUASI (Quantum Simulation in Industry, project EP25047) which has sought to develop a flexible QM/MM scheme and to apply it to a range of industrial problems. A number of QM/MM approaches were implemented
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cf3219db53a2deb0e5b5e2e8ac3cba22
https://doi.org/10.1016/s0166-1280(03)00285-9
https://doi.org/10.1016/s0166-1280(03)00285-9
Publikováno v:
The Journal of Physical Chemistry B. 107:7795-7802
Embedded cluster models of the (001) terrace site have been used to determine adsorption structures and energetics for NOx (NO2, NO3), SOx (SO2, SO3), as well as for CO2 on the entire sequence (MgO−BaO) of alkaline-earth-metal oxides. The calculati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8b6aed62e39c450e50d9131461b4ea8a
https://doi.org/10.1021/jp0346716
https://doi.org/10.1021/jp0346716
Autor:
Elly J. Karlsen, Lars G. M. Pettersson
Publikováno v:
The Journal of Physical Chemistry A. 107:1641-1646
High-level quantum chemical calculations have been performed on the decomposition reactions of N2O with cation-stabilized oxygen species (O-, O2-, and O3-), which compose a model catalytic cycle where O2- is regenerated. The calculated results show t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9088e6a9c73257c577c2b64e8a2fdcfe
https://doi.org/10.1021/jp027245d
https://doi.org/10.1021/jp027245d
Publikováno v:
The Journal of Physical Chemistry A. 106:7868-7875
The decomposition of N2O through oxygen abstraction and surface peroxide ion formation is studied over the whole sequence, MgO−BaO, of alkaline-earth rock-salt metal oxides. The initial barrier to abstraction follows the expectations (MgO > CaO > S
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dfe7d45e89c2e6c3649cbaa061711739
https://doi.org/10.1021/jp025622g
https://doi.org/10.1021/jp025622g
Autor:
Klaus Schöffel, Elly J. Karlsen
Publikováno v:
Catalysis Today. 32:107-114
Active sites in titanium silicalite (TS-1) for selective oxidation of ethylene with H 2 O 2 were studied by using ab initio quantum chemical methods. Models of the active sites were energy optimised and the interaction with H 2 O and H 2 O 2 calculat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f1ac37d8cb53aa4022bfda2a06680d2b
https://doi.org/10.1016/s0920-5861(96)00176-9
https://doi.org/10.1016/s0920-5861(96)00176-9
Autor:
Elly J. Karlsen, Lars G. M. Pettersson
Publikováno v:
The Journal of Physical Chemistry B. 106:5719-5721
We have used embedded clusters to model the abstraction of oxygen from N2O over the (001) terraces of BaO. At low coverage, we find a very low barrier (16 kcal/mol) in strong contradiction with experiment (33 kcal/mol). Regeneration of the surface th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::962d02208c00ac1b8019126ec8cec2ad
https://doi.org/10.1021/jp0258356
https://doi.org/10.1021/jp0258356
Autor:
Elly J. Karlsen, Lars G. M. Pettersson
Publikováno v:
ChemInform. 34
High-level quantum chemical calculations have been performed on the decomposition reactions of N2O with cation-stabilized oxygen species (O-, O2-, and O3-), which compose a model catalytic cycle where O2- is regenerated. The calculated results show t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a57be19b5f9947f5fb8567408e84329e
https://doi.org/10.1002/chin.200321007
https://doi.org/10.1002/chin.200321007
Publikováno v:
Theoretica Chimica Acta. 91:109
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4af5ff5e609bd568f95044a76789ff7a
https://doi.org/10.1007/s002140050091
https://doi.org/10.1007/s002140050091