Related papers: Electronic Aromaticity Index for Large Rings

We report the detection of large hydrocarbon cycles toward several cold dense clouds. We observed four sources (L1495B, Lupus-1A, L483, and L1527) in the Q band (31-50 GHz) using the Yebes 40m radiotelescope. Using the line stack technique,…

In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…

One of the grand challenges in modern theoretical chemistry is designing and implementing approximations that expedite ab initio methods without loss of accuracy. Machine learning (ML), in particular neural networks, are emerging as a…

We present the results of variable-angle spectroscopic ellipsometry and transmittance measurements to determine the variation of the complex refractive index of ion implanted single-crystal diamond. An increase is found in both real and…

The electron affinity (EA) of atomic selenium, previously established as 16,297.276(9) cm-1 based on the laser photodetachment microscopy (LPM) measurements in 2012, exhibited a significant deviation from other earlier experimental values,…

We examine the performance of a recently developed nonlocal density functional in predicting a model noncovalent interaction, the weak bond between an aromatic $\pi$ system and an aliphatic C-H group. The new functional is a significant…

The nitrogen-vacancy (NV) center is a well utilized system for quantum technology, in particular quantum sensing and microscopy. Fully employing the NV center's capabilities for metrology requires a strong understanding of the behavior of…

We present a computational framework that integrates machine learning with high-throughput \textit{ab initio} calculations to screen over 2.8 million compounds for metallic transport. We identify several intermetallic candidates with…

We introduce the Aggregated Systemic Risk Index (ASRI), comprising four weighted sub-indices: Stablecoin Concentration Risk (30%), DeFi Liquidity Risk (25%), Contagion Risk (25%), and Regulatory Opacity Risk (20%). Using data from DeFi…

We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the…

Rotationally resolved spectra of the C$^2\Sigma^+$-X$^2\Pi$ electronic system of the CH radical were measured using cavity ring-down spectroscopy in supersonically expanding, planar hydrocarbon plasma. The experimental conditions allowed…

This letter presents a technique that enables very fine tunability of the frequency of Ring Oscillators (ROs). Multiple ROs with different numbers of tunable elements were designed and fabricated in a 65nm CMOS technology. A tunable element…

Undetected overfitting can occur when there are significant redundancies between training and validation data. We describe AVE, a new measure of training-validation redundancy for ligand-based classification problems that accounts for the…

We present an accurate determination of the refractive index of hydrogen, helium, H2O and neon up to 35 GPa at ambient temperature. The experimental method is based on the combination of two interferometric signals of the Fabry-Perot cavity…

Local reactivity descriptors such as the condensed local softness and Fukui function have been employed to investigate the inter-cluster reactivity of the metallo-aromatic (Al4Li- and Al4Na-) and anti-aromatic (Al4Li4 and Al4Na4) compounds.…

A major challenge for Atom Probe Tomography (APT) quantification is the inability to decouple ions which possess the same mass/charge-state ($m/n$) ratio but a different mass. For example, $^{75}{\rm{As}}^{+}$ and $^{75}{\rm{As}}{_2}^{2+}$…

The aromaticity in the polyacene analogues of several inorganic ring compounds (BN-acenes, CN-acenes, BO-acenes and Na6-acenes) is reported here for the first time. Conceptual density functional theory based reactivity descriptors and the…

Electron transport properties are investigated in an array of mesoscopic rings, where each ring is threaded by a magnetic flux $\phi$. The array is attached to two semi-infinite one-dimensional metallic electrodes, namely, source and drain,…

Recent clinical evidence shows a correlation between linear energy transfer (LET) and tumor control in carbon ion radiotherapy. This prompts the direct inclusion of LET into the treatment planning. Currently, LET is mainly extracted from…

Diamonds with nitrogen-vacancy (NV) center ensembles are one of the most promising solid-state quantum platforms for various sensing applications. The combination of a long spin dephasing time ($T_2^*$) and a high NV center concentration is…