The combined time-dependent density functional theory effective fragment potential method (TDDFT/EFP1) is applied to a study of the solvent-induced shift of the lowest singlet π → π* charge-transfer excited state of p-nitroaniline (pNA) from the gas to the condensed phase in water. Molecular dynamics simulations of pNA with 150 EFP1 water molecules are used to model the condensed-phase and gene...

An electrostatics-based approach has been proposed for probing the weak interactions between lone pair containing molecules and π deficient molecular systems. For electron-rich molecules, the negative minima in molecular electrostatic potential (MESP) topography give the location of electron localization and the MESP value at the minimum (Vmin) quantifies the electron-rich character of that reg...

Paper chromatography is a low-cost and facile analytical method traditionally used to analyze hydrophilic substances. For the application substances with lower polarity, we prepared stationary phase based on filter paper modified phenyl isocyanate (PI-FP), bearing carbamate moieties for hydrophobic, π-π, electrostatic interactions. The preparation chromatographic methods were established by sel...

For the quaternion division algebra D over a non-Archimedean local field k, and π an irreducible finite dimensional representation of D×, say with trivial central character, we prove the existence of a quadratic extension K of k such that the trivial character of K× appears in π, as well as the existence of a quadratic extension L of k such that the trivial character of L× does not appear in π....

We consider a spatially nonautonomous discrete sine-Gordon equation with constant forcing and its continuum limit(s) to model a 0-π Josephson junction with an applied bias current. The continuum limits correspond to the strong coupling limit of the discrete system. The nonautonomous character is due to the presence of a discontinuity point, namely, a jump of π in the sine-Gordon phase. The cont...

We consider a spatially non-autonomous discrete sine-Gordon equation with constant forcing and its continuum limit(s) to model a 0-π Josephson junction with an applied bias current. The continuum limits correspond to the strong coupling limit of the discrete system. The nonautonomous character is due to the presence of a discontinuity point, namely a jump of π in the sine-Gordon phase. The cont...

stability of the π-π stacking interactions in the ben||n-substituted-coronene complexes was studied using the computational quantum chemistry methods (where ben is benzene and || denotes π-π stacking interaction, and n-substituted-coronene is coronene molecule which substituted with different number of n atoms). the results reveal simultaneous effects of structure and number of heteroatom on th...

We settle a missing case in the proof of one of the main applications of our results in [Frank Lübeck and Gunter Malle, A Murnaghan– Nakayama rule for values of unipotent characters in classical groups, Represent. Theory 20 (2016), 139–161, MR3466537]. In [5] we derived a Murnaghan–Nakayama formula for the values of unipotent characters of finite classical groups. As one application, we showed ...

The photophysical properties of 6-azauracil were studied by means of ab initio quantum chemical methods. On the basis of our calculations we propose here the following mechanism for the lack of fluorescence and the high triplet quantum yield that was observed experimentally after irradiation of this compound with UV light [Kobayashi et al., J. Phys. Chem. A, 2008, 112, 13308]. Multiple potentia...