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1-10 von 521 Publikationen
Zeitschriftenartikel
Accurate Neural Network Description of Surface Phonons in Reactive Gas–Surface Dynamics: N 2 + Ru(0001)
(2017)
Ab initio molecular dynamics (AIMD) simulations enable the accurate description of reactive molecule-surface scattering especially if energy transfer involving surface phonons is important. However, presently, the computational ...
Zeitschriftenartikel
Determination of the Biological Activity and Structure Activity Relationships of Drugs Based on the Highly Cytotoxic Duocarmycins and CC-1065
(2009)
The natural antibiotics CC-1065 and the duocarmycins are highly cytotoxic
compounds which however are not suitable for cancer therapy due to their general toxicity.
We have developed glycosidic prodrugs of seco-analogues ...
Zeitschriftenartikel
Des Palladiums kleiner Bruder: Neues aus der Nickel-Katalyse
(2011)
Thema des Nobelpreises für Chemie 2010 waren die palladiumkatalysierten Kupplungsreaktionen.
Was aber kann der kleinere Bruder des Palladiums – das Nickel – in der synthetischen organischen
Chemie leisten? Befindet sich ...
Zeitschriftenartikel
To π or not to π - how does methanol dock onto anisole?
(2015-05-06)
Anisole offers two similarly attractive hydrogen bond acceptor sites to an incoming hydrogen bond donor: its oxygen atom and its delocalized π electron system. Electronic structure calculations up to the CCSD(T)/AVTZ level ...
Zeitschriftenartikel
Hirshfeld atom refinement.
(2014-09-01)
Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular ...
Zeitschriftenartikel
Solution structures of alkali metal cyclopentadienides in THF estimated by ECC-DOSY NMR-spectroscopy (incl. software).
(2016-10-12)
In this paper we present the aggregational motifs of the widely used alkali-metal cyclopentadienides (CpLi, CpNa, CpK, CpRb, CpCs) in THF-d8 solution estimated by ECC-DOSY NMR spectroscopy. They form monomeric contact ion ...
Zeitschriftenartikel
Evolution of atomic structure during nanoparticle formation.
(2014-05-01)
Understanding the mechanism of nanoparticle formation during synthesis is a key prerequisite for the rational design and engineering of desirable materials properties, yet remains elusive due to the difficulty of studying ...
Zeitschriftenartikel
Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures
(1994)
The amino N atom in 4-aminobenzonitrile (ABN)
and 4-(dimethylamino)benzonitrile (DMABN) has a pyramidal character, with values of 34(3) and 11.9 (3) c~, respectively, for the angle between the planes of the amino group ...
Zeitschriftenartikel
Erste Kristallstruktur eines Selenans; Metall(II)-Komplexe mit dem 2,4,6-Tris(trifluormethyl)selenophenolat-Liganden
(1994)
RfSeH 1 entsteht in einer Eintopfsynthese bei der Reaktion von RfLi [Rf = 2,4,6-Tris(trifluormethyl)phenyl] mit elementarem Selen und anschließender Umsetzung mit HBF4. Mit 1 konnte zum ersten Mal die Kristallstruktur eines ...
Zeitschriftenartikel
Two Tris(imino)tin(II) and -lead(II) Cage Complexes. Syntheses and Structures of E[.mu.-N:C(tBu)Ph]3Li.cntdot.THF (E = Sn, Pb)
(1994)
The reactions of CpzPb and Cp2p. with LiN=C('Bu)Ph (1:l; 2 or 3 equiv) in THF produce the isostructural complexes Pb[p.-N=C('Bu)Ph]3Li*THF (1) and Sn[p-N=C('Bu)Ph]3Li-THF (2), respectively. Complex 2 can also be prepared ...