Molecular bonding with the RPAx: From weak dispersion forces to strong correlation
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We have previously shown that the switch from N-cadherin to OB-cadherin expression increases intercellular adhesion between fibroblasts during their transition from a migratory to a fibrogenic phenotype. Using atomic force microscopy we here show that part ...
A highly efficient palladium-catalyzed synthesis of unsym. substituted 3-(diarylmethylenyl)indolinones from readily accessible starting materials is developed. The domino reaction involves a sequence of intermol. carbopalladation, C-H activation, and C-C b ...
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Good quality ab initio calcns. (MP2) show that the water adducts of BX3 and CX3+ have totally different structures (X = F-I). While all H2O-BX3 complexes have classical Cs sym. structures with strong B-O bonds and addnl. H-bonding, the heavier CX3+ cations ...
Natural bond orbital (NBO) and topological electron density analyses have been used to investigate the electronic structure of phosphazenes [N3P3R6] (R = H, F, Cl, Br, CH3, CF3, N(C2H4< ...
First-principles molecular dynamics simulations are carried out to study the structural properties of liquid GeSe2. We use a generalized gradient approximation for the exchange and correlation energy, which we find to improve significantly upon the local d ...
Self-assembled monolayer (SAM) films have attracted immense attention for both fundamental and applied research. A SAM is composed of a large number of molecules with a head group that chemisorbs onto a substrate, a tail group that interacts with the outer ...
Using a first-principles approach, we investigate nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces by comparing calculated core-level shifts with measured photoemission spectra. Fully relaxed model structures are gen ...
Exptl. evidence is presented for the process of MO Rydbergization postulated by Mulliken, whereby an antibonding orbital continuously changes its character from predominantly Rydberg to predominantly valence on its way to dissocn. By matrix-isolation spect ...
The NMR signals exhibited by the ipso-carbon atoms of a variety of phenylated phosphorus compds., e.g., Ph5P, were found to span over the remarkably wide range of +162 to +117 ppm. Nevertheless, these changes in chem. shifts have little diagnostic value. T ...