Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Imke B. Müller"'
Autor:
Lukas Lätsch, Imke B. Müller, Alia Hassan, Barbara Perrone, Sadig Aghazada, Zachariah J. Berkson, Alexander V. Yakimov, Trees De Baerdemaeker, Andrei-Nicolae Parvulescu, Karsten Seidel, J. Henrique Teles, Christophe Copéret
Although titanosilicalite-1 (TS-1) is among the most successful oxidation catalysts used in industry, its active site structure is still debated. Recent efforts have mostly focused on understanding the role of defect sites and extra-framework Ti. Ins
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fedea86d2dd0f865d67ffaa5babfd0da
https://doi.org/10.26434/chemrxiv-2022-f71c2
https://doi.org/10.26434/chemrxiv-2022-f71c2
Autor:
William F. Schneider, Ahmad Moini, Sichi Li, Subramanian Prasad, Anthony Debellis, Imke B. Müller, Rajamani Gounder
Publikováno v:
The Journal of Physical Chemistry C. 123:17454-17458
Structure-directing agents (SDAs) influence not only zeolite structures but also the distribution of Al on zeolite lattices. The origins of this Al-directing influence are not well understood. Here, we use first-principles methods to explore the inte
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d8e8d05f2e86a2f8830876712ee46f7b
https://doi.org/10.1021/acs.jpcc.9b05334
https://doi.org/10.1021/acs.jpcc.9b05334
Autor:
Imke B. Müller, Hui Li, Rajamani Gounder, Anthony Debellis, Ahmad Moini, Subramanian Prasad, William F. Schneider, Sichi Li
Publikováno v:
The Journal of Physical Chemistry C. 122:23564-23573
The relative proximity of Al atoms substituted in zeolite lattices is an important parameter that influences both hydrothermal stability and catalytic function, but the underlying chemistry that governs Al site proximity is not well understood. Here,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8b6445804063e514ed4ace406268c3b5
https://doi.org/10.1021/acs.jpcc.8b07213
https://doi.org/10.1021/acs.jpcc.8b07213
Publikováno v:
The Journal of Physical Chemistry A. 108:5831-5844
The microsolvation of Li+ in water is investigated. The ionization and double-ionization spectra of the series of (H2O)nLi+ (n = 1−5) clusters are calculated ab initio by Green's function methods and discussed in detail. The impact of the solvation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11ed5aa99ffb42c1734baf7fb80f33e8
https://doi.org/10.1021/jp0492826
https://doi.org/10.1021/jp0492826
Publikováno v:
International Journal of Quantum Chemistry. 94:75-92
The performance of the complex absorbing potential (CAP) and the complex scaling (CS) methods in the detection and calculation of complex Siegert energies is studied using a 1-D long-range attractive model potential. This potential is constructed to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c6c058c0e66544ef488e142d0c60dab6
https://doi.org/10.1002/qua.10598
https://doi.org/10.1002/qua.10598
Publikováno v:
The Journal of Chemical Physics. 117:1085-1097
The ionization and double-ionization spectra of fluorinated carbanions of various chain lengths are compared with those of their corresponding acids. For the acidic systems we find a dramatic relative shift of the double-ionization spectra to higher
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::21ab3718726a07842f03db837689d4a5
https://doi.org/10.1063/1.1484388
https://doi.org/10.1063/1.1484388
Autor:
Imke B. Müller, Lorenz S. Cederbaum
Publikováno v:
The journal of physical chemistry. A. 109(45)
Microsolvation of F- in water is studied by ionization and double ionization spectra of (H2O)1-3F- calculated by ab initio methods. It is shown that the presence of the fluorine electrons introduces many-body properties in the spectra which cannot be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::176880c07386e13d3d174f349ec1955e
https://pubmed.ncbi.nlm.nih.gov/16833340
https://pubmed.ncbi.nlm.nih.gov/16833340
Autor:
Imke B. Müller, Lorenz S. Cederbaum
Publikováno v:
The Journal of chemical physics. 122(9)
Ionization in the energetical range between 35 eV and 75 eV of aqueous Li(+) microsolvation clusters may initialize several different electronic decay processes. Electronic decay following H(2)O 2s ionization in a cationic cluster is reported. Li ion
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c84164bc28ad16d539a4e4cad39f458d
https://pubmed.ncbi.nlm.nih.gov/15836126
https://pubmed.ncbi.nlm.nih.gov/15836126
Publikováno v:
Physical Review Letters. 93
Interatomic (or intermolecular) Coulombic decay is a general, very efficient mode of decay of inner valence vacancies in clusters. The physically appealing interpretation of such decays as a transfer of a virtual photon between two cluster units rest
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::caf6f78681ef9ce9f4e0689149e6fd90
https://doi.org/10.1103/physrevlett.93.263002
https://doi.org/10.1103/physrevlett.93.263002
Autor:
Imke B. Müller, Lorenz S. Cederbaum
Publikováno v:
The Journal of Chemical Physics. 125:204305
The valence ionization and double ionization spectra of the water molecule, of the water dimer, and the cyclic water clusters (H2O)3 and (H2O)4 are calculated by ab initio Green's function methods and discussed in some detail. Particular attention is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c2d7ca822bd453e99aff35797c721e7
https://doi.org/10.1063/1.2357921
https://doi.org/10.1063/1.2357921