Fast identification of binding activity directly from mixtures potential ligands is possible with the NMR method described, which based on saturation transfer to molecules in direct contact a protein. In addition, ligand's epitope easily identified. High sensitivity and ease use are principal advantages this method. The picture shows normal 1D spectrum mixture obtained by applying STD method, exclusively signals affinity.

Oxidative wet-chemical delamination of graphene from graphite is expected to become a scalable production method. However, the formation process intermediate stage-1 sulfate by sulfuric acid intercalation and its subsequent oxidation are poorly understood lattice defect must be avoided. Here, we demonstrate film micrometer-sized flakes with defects down 0.02% visualize carbon transmission electron microscopy at atomic resolution. Interestingly, find that only well-ordered, highly crystalline...

An extensive theoretical investigation of the nonpolar (10$\bar{1}$0) and (11$\bar{2}$0) surfaces as well polar zinc terminated (0001)--Zn oxygen (000$\bar{1}$)--O ZnO is presented. Particular attention given to convergence properties various parameters such basis set, k--point mesh, slab thickness, or relaxation constraints within LDA PBE pseudopotential calculations using both plane wave mixed sets. The pros cons different approaches deal with stability problem are discussed. Reliable...

We have investigated the atomistic structure of 180\ifmmode^\circ\else\textdegree\fi{} and 90\ifmmode^\circ\else\textdegree\fi{} domain boundaries in ferroelectric perovskite compound ${\mathrm{PbTiO}}_{3}$ using a first-principles ultrasoft-pseudopotential approach. For each case we computed position, thickness creation energy walls, an estimate barrier height for their motion has been obtained. find both kinds walls to be very narrow with similar width order one two lattice constants. The...

For the ferroelectric perovskite compounds ${\mathrm{BaTiO}}_{3}$ and ${\mathrm{PbTiO}}_{3},$ we have studied effects of external electric fields on structural properties (001) surfaces. The field-induced changes in surface interlayer spacings bucklings been calculated using a first-principles ultrasoft-pseudopotential approach, change polarization distortions layers obtained. surfaces are represented by periodically repeated slabs, an dipole layer is included vacuum region supercells to...

Half-dissociated: Experimental and computational findings conclude that water forms a highly ordered superstructure on defect-free surfaces of zinc oxide, in which every second molecule is dissociated (see picture). The results are general relevance for heterogeneous catalysis.

Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models polar O-terminated (0001\ifmmode\bar\else\textasciimacron\fi{})-O surface ZnO. Model surfaces different concentrations oxygen vacancies and hydrogen adatoms are considered. Assuming that equilibrium an ${\mathrm{O}}_{2}$ ${\mathrm{H}}_{2}$ gas phase determine diagram lowest-energy structures. For wide range temperatures pressures find will be adsorbed...

A comprehensive phase diagram of lowest-energy structures and compositions the rutile ${\text{TiO}}_{2}(110)$ surface in equilibrium with a surrounding gas at finite temperatures pressures has been determined using density-functional theory combination thermodynamic formalism. The exchange oxygen, hydrogen, water molecules is considered. Particular attention given to convergence all calculations respect lateral system size slab thickness. In addition, reliability semilocal density...

The dynamics of an F center created by oxygen vacancy on the TiO₂(110) rutile surface has been investigated using ab initio molecular dynamics. These simulations uncover a truly complex, time-dependent behavior fluctuating electron localization topologies in vicinity vacancy. Although two excess electrons are found to populate preferentially second subsurface layer, they occasionally visit sites and also third layer. This dynamical charge explains hitherto conflicting interpretations both...

Eine schnelle Bestimmung von Bindungsaktivität direkt aus Mischungen potentieller Liganden ist mit der hier beschriebenen NMR-Methode möglich, bei Sättigungstransfer auf kurzzeitig an ein Protein gebundene Moleküle genutzt wird. Zusätzlich läßt sich das Bindungsepitop sehr einfach ermitteln. Hohe Empfindlichkeit und einfache Anwendung sind wesentliche Vorteile des Verfahrens. Das Bild zeigt normale 1D-NMR-Spektrum einer Mischung STD-Methode prozessierte Spektrum, nur noch die Signale...

Is this place taken? A mechanism has been proposed for the formation of methanol from CO and H2 on ZnO surfaces in which is adsorbed at oxygen vacancies heterogeneous catalyst (see picture: C red, H white, O gray, Zn black). The active sites are blocked when CO2 added to gas mixture.

Exposure of the mixed-terminated $\mathrm{ZnO}(10\overline{1}0)$ surface to atomic hydrogen at room temperature is found lead drastic changes electrical properties. The insulator become metallic. By employing several experimental techniques (electron energy loss spectroscopy, He-atom scattering, and scanning tunneling microscopy) together with ab initio electronic structure calculations we demonstrate that a low-temperature ($1\ifmmode\times\else\texttimes\fi{}1$) phase two H atoms in unit...

A combined scanning tunneling microscopy and density-functional theory (DFT) study shows a rich structure of water monolayers adsorbed on ZnO(1010) at room temperature. Most the is in lowest-energy configuration where every second molecule dissociated. It coexists with an energetically almost degenerate consisting fully molecular monolayer. Parts layer continuously switch back forth between these two states. DFT calculations reveal that molecules repeatedly associate dissociate this...

The cycloparaphenylenes (CPPs) are a class of strained macrocycles that until 2008 were considered beyond the reach organic synthesis. With its cyclic array ten para-substituted phenylene rings, [10]CPP possesses concave π-system is perfectly preorganized for strong supramolecular association convex fullerenes such as C60. Although mechanically interlocked CPP architectures have been observed in gas phase, rational synthesis bulk quantities has not achieved yet, which likely due to fact...

We report a computational study on the chemical bonding of phosphonates and carboxylates to aluminum oxide surfaces how binding properties are related amount water in experimental environment. Two different surface structures were used calculations order model representative adsorption sites for account amorphous nature hydroxylated AlOx films experiment. For phosphonates, we find that thermodynamically preferred mode changes between mono-, bi-, tridentate depending structure residual water....

Small π-conjugated nanohoops are difficult to prepare, but offer an excellent platform for studying the interplay between strain and optoelectronic properties, and, increasingly, these shape-persistent macrocycles find uses in host-guest chemistry self-assembly. We report synthesis of a new family radially porphyrinylene/phenylene nanohoops. The energy smallest nanohoop [2]CPT is approximately 54 kcal mol-1, which results narrowed HOMO-LUMO gap red shift visible part absorption spectrum....

The determination of the structure inhomogeneous metal-oxide surfaces represents a formidable task. With present study, we demonstrate that using binding energy probe molecule, CO, is reliable tool to validate structural models for such complex surfaces. Combining several types first-principles calculations with advanced molecular beam methods, are able provide conclusive evidence polar O-terminated surface ZnO either reconstructed or hydrogen covered. This finding has important consequences...

For an ideal model of a homogeneous thermodynamically stable ordered compound $B2\ensuremath{-}{\mathrm{Ni}}_{x}{\mathrm{Al}}_{1\ensuremath{-}x}$ the effective formation energies and volumes vacancies antistructure atoms as well Ni Al activities are calculated by combination ab initio electron theory with generalized grand canonical statistical approach. nonstoichiometric compounds structural defects (for $x<0.5)$ or on sublattice $x>0.5).$ At stoichiometry $(x=0.5)$ vacancy energy agrees...

The hemicellulosic polysaccharide xyloglucan binds with a strong affinity to cellulosic cell wall microfibrils, the resulting heterogeneous network constituting up 50% of dry weight in dicotyledonous plants. To elucidate molecular details this interaction, we have performed theoretical potential energy calculations static and dynamic equilibrium conformations using GEGOP software. In particular, evaluated preferred sidechain hexa-, octa-, deca- heptadecasaccharide model fragments for...

Static and dynamic density functional calculations have been used to study the structure energetics of water adsorbed on main cleavage plane ZnO. In single molecule limit we find that molecular adsorption is strongly preferred. The binding energy increases for higher coverages due an almost isotropic attractive water–water interaction which leads clustering formation monolayer islands in low coverage regime. A thermodynamic analysis further shows full clearly most stable phase until starts...