Hydrogen bonding described using dispersion-corrected density functional theory
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Organometallic ruthenium(II)-arene (RA) antitumour compounds of the general type [Ru(II)(η6-arene)(X)2(pta)], RA-pta, and [Ru(II)(η6-arene)X(en)], RA-en, (X=leaving group; pta=1,3,5-triaza-7-phosphaadamantane, en=ethylenediamine) have been investigated com ...
Recently, we have introduced a scheme for optimizing atom-based nonlocal external potentials within the framework of d. functional theory (DFT) in order to systematically improve the description of mol. properties [Phys. Rev. Lett. 93, 153004 (2004); J. Ch ...
This thesis is concerned with supramolecular architectures assembled at metal surfaces. The investigations pursued two objectives. On the one hand, the focus was placed on the fabrication of low-dimensional surface-supported network structures by applying ...
The Kohn-Sham formulation of density functional theory (DFT) has posed itself as one of the most popular and versatile methods for condensed phase studies owing to its reasonable accuracy and affordable computational cost. DFT, in principle, yields exact g ...
This thesis deals with the self-organization of individual building blocks, specifically organic molecules and metal atoms, into supramolecular structures on metal surfaces under ultra high vacuum conditions (UHV). Self-organization of supramolecular syste ...
Reaction pathways during CO2 hydrogenation catalyzed by the Ru dihydride complex [Ru(dmpe)2H2] (dmpe=Me2PCH2CH2PMe2) have been studied by DFT calculations and by IR ...
We studied protons attached to bridging O atoms in the vicinity of the Si(100)-SiO2 interface through density-functional calculations for realistic interface models. These protons do not disrupt the bonding network except in the case of strained SiO bonds ...
Ru(II) and Os(II) p-cymene dichloride complexes with either a pta (1,3,5-triaza-7-phosphatricyclo[3.3.1.1]decane) or [pta-Me]Cl ligand which exhibit anticancer activity were prepd. and characterized by 1H and 31P NMR spectroscopy and mass spectrometry. Thr ...
The charge density of urea is studied using very high precision single-crystal synchrotron-radiation diffraction data collected at the Swiss-Norwegian Beam Lines at ESRF. An unprecedented resolution of 1.44 Å-1 in sin[theta][/][lambda] is obtained at 123 K ...
The bond lengths and dynamics of intra- and intermol. hydrogen bonds in an RNA kissing complex have been characterized by detg. the NMR relaxation rates of various double- and triple-quantum coherences that involve an imino proton and two neighboring nitro ...