相关论文: Electronic Aromaticity Index for Large Rings

We review the binding and energy level alignment of $\pi$-conjugated systems on metals, a field which during the last two decades has seen tremendous progress both in terms of experimental characterization as well as in the depth of…

Numerical studies of amorphous silicon in harmonic approximation show that the highest 3.5% of vibrational normal modes are localized. As vibrational frequency increases through the boundary separating localized from delocalized modes, near…

We report measurements of Aharonov-Bohm oscillations in normal metal rings in the presence of high frequency electromagnetic fields. The power dependence of the decoherence time scale tau_phi(P) agrees well with the anticipated power law…

CONTEXT: The attachment of free electrons to polycondensed aromatic ring molecules (PAHs) is studied for the variety of these molecules with different numbers of condensed rings and over a broad range of electron temperatures, using a…

We study weak localization in chains of metallic rings. We show than nonlocality of quantum transport can drastically affect the behaviour of the harmonics of magnetoconductance oscillations. Two different geometries are considered: the…

Quantum sensing using local defects in solid-state systems has gained significant attention over the past several years, with impressive results demonstrated both in Academia and in Industry. Specifically, employing large volume and high…

We investigate the linear and nonlinear electric polarizabilities of small Al4M4 (M=Li, Na and K) clusters. Quantum chemical calculations reveal that these compounds exhibit an exceptionally high magnitude of linear and nonlinear optical…

Understanding the molecular vibrations underlying each of the unknown infrared emission (UIE) bands (such as those found at 3.3, 3.4, 3.5, 6.2, 6.9, 7.7, 11.3, 15.8, 16.4, 18.9 mm) observed in or towards astronomical objects is a vital link…

We describe the design and function of a circular magnetic waveguide produced from wires on a microchip for atom interferometry using deBroglie waves. The guide is a two-dimensional magnetic minimum for trapping weak-field seeking states of…

We present initial results from the M33 Metallicity Project. Out of the thousands of cataloged HII regions in M33, only ~30 have electron-temperature based abundances in the literature. We have obtained Keck spectroscopy of a sample of ~200…

A novel theoretical method is developed to study the polycyclic aromatic hydrocarbon - diffuse interstellar band (PAH-DIB) hypothesis. In this method, a computer program is used to enumerate all PAH molecules with up to a specific number of…

This letter investigates the applications and extensions of the resource theory of quantum superposition within the realm of quantum chemistry. Specifically, we explore aromaticity, a fundamental concept originally developed to elucidate…

Nitrogen vacancy (NV) centers in diamonds have been explored for realizing a wide range of sensing applications in the last decade due to their unique quantum properties. Here we realize a compact and portable magnetometer with an ensemble…

We study electron decoherence by measuring the temperature dependence of Aharonov-Bohm (AB) oscillations in quasi-1D rings, etched in a high-mobility GaAs/GaAlAs heterostructure. The oscillation amplitude is influenced both by…

Version 11 of the CHIANTI database and software package is presented. Advanced ionization equilibrium models have been added for low charge states of seven elements (C, N, O, Ne, Mg, Si and S), and represent a significant improvement…

A growing number of indicators are now being used with some confidence to measure the metallicity(Z) of photoionisation regions in planetary nebulae, galactic HII regions(GHIIRs), extra-galactic HII regions(EGHIIRs) and HII galaxies(HIIGs).…

Analysis of the electron density distribution in clusters composed of hydrogen fluoride, water, and ammonia molecules, especially within the hydrogen-bond domains, reveals the existence of both \sigma- and \pi-binding between molecules. The…

We introduce and study an artificial neural network, inspired by the probabilistic Receptor Affinity Distribution model of olfaction. Our system consists on N sensory neurons whose outputs converge on a single processing linear threshold…

We present a nonrelativistic calculation of the rotation-vibration levels of the molecular ions H2+, D2+ and HD+, relying on the diagonalization of the exact three-body Hamiltonian. The J=2 levels are obtained with a very high accuracy of…

Electronic charge delocalization on the molecular backbones of ionic liquid-forming ions substantially impacts their molecular polarizabilities. Density functional theory calculations of polarizabilities and volumes of many cations and…