Ljupčo Pejov

TL;DR: This kinetic model goes beyond the approximate treatment of a bending crystal as a simple composite bilayer and provides a more accurate description of the bending by accounting for the spatial gradient in the product/reactant ratio.

TL;DR: In this paper, potential energy hypersurfaces (PESs) for four fluoroform complexes (with acetonitrile, ethyleneoxide, formaldehyde, and water) were explored at the HF, MP2, and B3LYP/6-311++G(d,p) levels of theory.

TL;DR: It is demonstrated here that spatially resolved microfocus infrared spectroscopy using synchrotron radiation can be applied in conjunction with periodic density functional theory calculations to predict spectral changes or to extract information on structural changes that occur as a consequence of bending.

TL;DR: Simulation results indicate that hydration shell dangling OH groups preferentially point toward the central carbon atom of neopentane to a degree that increases with the lifetime of the dangling OH.

TL;DR: A B3LYP/6-31++G(d,p) study of indole dimer was performed in this paper, which reveals the existence of N−H⋯π hydrogen bond in which the benzenoid ring of one subunit acts as a proton acceptor, the interplanar angle between the two monomeric units being 89.4° (a T-shaped structure), with the center of mass separation of 6.207 A.