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Herein we present a theoretical investigation of the hyperfine coupling constants (HFCCs) on the inner-sphere water molecules of Gd(H2O)(8) and different Gd-III-based magnetic resonance imaging contrast agents such as Gd(DOTA)(H2O), [Gd(DTPA)(H2 ...
Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization. Nonorthogonal generaliz ...
Drug, molecules consist of a few tens of atoms connected by covalent bonds. Haw many such molecules are possible in total and what is their structure? This question is of pressing interest in: medicinal. chemistry to help solve the problems of drug potency ...
Metal oxide nanoparticles and their applications (e.g. in nano-electronics, nano-optics or drug delivery) have seen a growing interest in the past decades. Traditional procedures to synthesize, functionalize and integrate nanoparticles in devices mostly ha ...
This thesis introduces original formalisms to achieve an accurate description of dispersion interactions within the framework of density functional theory. The presented research focuses on two specific objectives related to density functional approximatio ...
Using molecular dynamics simulations, we have studied the water-vapor and water-oil (decane) interfaces of aqueous solutions of sodium dodecyl sulfate (SDS). The water-vapor interface is often used as a model for water-oil (hydrophobic) interfaces, yet we ...
Chemists recurrently utilize "fuzzy'' chemical concepts (e.g. atomic charges, the chemical bond, strain, aromaticity, branching, etc.), which lack unique quantitative assessments but, nonetheless, are frequently employed as tools for understanding the intr ...
A method and apparatus for local beam processing using a beam activated gas to etch material are described. Compounds are disclosed that are suitable for beam-induced etching. The invention is particularly suitable for electron beam induced etching of chro ...
To investigate structure and function of different monoclonal antibody (MAb) dimers.MAb dimers were induced by process-related, low pH and UV light stress. Dimers were isolated and purified by chromatography and extensively characterized by biochemical, st ...
From a large combinatorial library of chemically constrained bicyclic peptides we isolated a selective and potent (K(i) = 53 nM) inhibitor of human urokinase-type plasminogen activator (uPA) and crystallized the complex. This revealed an extended structure ...