Related papers: Electronic Aromaticity Index for Large Rings
We employ the k-th nearest-neighbor estimator of configurational entropy in order to decode within a parameter-free numerical approach the complex high-order structural correlations in fluxional molecules going beyond the usual linear,…
Using the polarisation labelling spectroscopy, we performed the detailed analysis of the level structure of excited electronic states of the $^{39}$KCs molecule in the excitation energy interval between 17500~cm$^{-1}$ and 18600~cm$^{-1}$…
The AlCrTiV high entropy alloy undergoes an order-disorder transition from body centered cubic (Strukturbericht A2) at high temperatures to the CsCl structure (B2) at intermediate temperatures. We model this transition using first…
In the framework of four-band model of superconductivity in iron arsenides proposed by Barzykin and Gor'kov we analyze the gap ratios on hole - like and electron - like Fermi - surface cylinders. It is shown that experimentally observed…
We present a systematic study for understanding the relation between electronic correlation and superconductivity in C60 and aromatic compounds. We derived, from first principles, extended Hubbard models for twelve compounds; fcc K3C60,…
Two important features of mesoscopic Aharonov-Bohm (A-B) electronic interferometers are analyzed: decoherence due to coupling with other degrees of freedom and the coupled transport of charge and heat. We first review the principles of…
UV frequency metrology has been performed on the a3Pi - X1Sigma+ (0,0) band of various isotopologues of CO using a frequency-quadrupled injection-seeded narrow-band pulsed Titanium:Sapphire laser referenced to a frequency comb laser. The…
We analyze two-particle binding factors of H2, LiH, and HeH+ molecules/ions with the help of our original exact diagonalization ab intio (EDABI) approach. The interelectronic correlations are taken into account rigorously within the second…
Predicting olfactory perception directly from molecular structure is central to fragrance design that plays a role in a wide range of industries, such as perfumery, food and beverage, and health care. Among olfactory attributes, odor…
The electronic structure of benzene in the presence of a high-intensity high-frequency circularly polarized laser supports a middle-of-the-ring electron localization. Here, the laser polarization coincides with the ring plane of benzene.…
The full spectrum of two interacting electrons in a disordered mesoscopic one--dimensional ring threaded by a magnetic flux is calculated numerically. For ring sizes far exceeding the one--particle localization length $L_1$ we find several…
We derive projected rotational velocities (vsini) for a sample of 156 Galactic OB star members of 35 clusters, HII regions, and associations. The HeI lines at $\lambda\lambda$4026, 4388, and 4471A were analyzed in order to define a…
We present a detailed analysis of the elemental abundances distribution of the Virgo cluster using {\it XMM-Newton} observations. We included in the analysis a new EPIC-pn energy scale calibration which allow us to measure velocities with…
The prevalence and mobility of smartphones make these a widely used tool for environmental health research. However, their potential for determining aggregated air quality index (AQI) based on PM2.5 concentration in specific locations…
We present an analytical method, based on a real space decimation scheme, to extract the exact eigenvalues of a macroscopically large set of pinned localized excitations in a Cayley tree fractal network. Within a tight binding scheme we…
Calculating intermolecular charge transfer integrals in organic semiconductors requires substantial computer resource for each individual calculation. We might alternatively construct a machine learning model for transfer integrals, which…
Functionalized polcyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor…
In order to investigate the effect of electronic phase coherence on screening we have measured the flux dependent polarizability of isolated mesoscopic rings at 350 MHz. At low temperature (below 100 mK) both non-dissipative and dissipative…
Electronic decoherence processes in trans-polyacetylene oligomers are considered by explicitly computing the time dependent molecular polarization from the coupled dynamics of electronic and vibrational degrees of freedom in a mean-field…
High-precision variational calculations of the operators for the relativistic corrections in the leading $m\alpha^4$ order are presented. The ro-vibrational states in the range of the total orbital angular momentum $L\!=\!0\!-\!4$ and…