Related papers: Electronic Aromaticity Index for Large Rings
Superhydrogenated polycyclic aromatic hydrocarbons (PAHs) may be present in H-rich and ultraviolet-poor benign regions. The addition of excess H atoms to PAHs converts the aromatic bonds into aliphatic bonds, the strongest of which falls…
12-lead ECGs with high sampling frequency are the clinical gold standard for arrhythmia detection, but their short-term, spot-check nature often misses intermittent events. Wearable ECGs enable long-term monitoring but suffer from…
Directly imaging the configurations of small molecules at the ambient temperatures will greatly promote the study of their chemical and physical properties, including the host-guest interactions of organics in porous materials during the…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
Phase diagrams exhibiting extended solid-solution and lens-like melting are often reproduced using ideal solutions, where ideal mixing considers a fully random configurational entropy of mixing. In the field of irreversible thermodynamics,…
We present a new theoretical calibration of the Stroemgren metallicity index hk by using alpha-enhanced evolutionary models transformed into the observational plane by using atmosphere models with the same chemical mixture. We apply the new…
The Kov\'ats Retention index (RI) is a quantity measured using gas chromatography and commonly used in the identification of chemical structures. Creating libraries of observed RI values is a laborious task, so we explore the use of a deep…
In this work, we report electronic structure calculations aimed at computing the linear optical absorption spectrum, and static dipole polarizablity of a newly proposed boron-based planar aromatic compound borozene (B_12H_6$. For the…
We examine the dependence of polycyclic aromatic hydrocarbon (PAH) band intensity ratios as a function of the average number of carbon atoms and assess their effectiveness as tracers for PAH size, utilising the data, models, and tools…
In ATM systems, the massive number of interacting entities makes it difficult to identify critical elements and paths of disturbance propagation, as well as to predict the system-wide effects that innovations might have. To this end,…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
Electron transport through mesoscopic, one-dimensional rings with asymmetric injection into the arms of the ring is studied, in the presence of a Aharonov-Bohm flux, by means of an appropriate $\boldsymbol{S}$ matrix. This matrix is…
Quantum information theory (QIT) emerged in physics as standard technique to extract relevant information from quantum systems. It has already contributed to the development of novel fields like quantum computing, quantum cryptography, and…
We present a new determination of the metallicity gradient in M33, based on Keck/LRIS measurements of oxygen abundances using the temperature-sensitive emission line [OIII] 4363 A in 61 HII regions. These data approximately triple the…
This work describes an innovative concept for the development of organized molecular systems thanks to the template effect of the pre-structured semi-conductive SmSi(111) interface. This substrate was selected because Sm deposition in the…
In order to understand how screening is modified by electronic interferences in a mesoscopic isolated system, we have computed both analytically and numerically the average thermodynamic and time dependent polarisabilities of two…
Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous…
We identify localizable entanglement (LE) as an order parameter for measurement-induced phase transitions (MIPT). LE exhibits universal finite-size scaling with critical exponents that match previous MIPT results and gives a nice…
Rotation-vibration energy levels are determined for the electronic ground state of the acetylene molecule, $^{12}$C$_2$H$_2$, using the Measured Active Rotational-Vibrational Energy Levels (MARVEL) technique. 37,813 measured transitions…
Signature of phase coherence on the electric and magnetic response of non connected Aharonov-Bohm rings is measured by a resonant method at 350 MHz between 20 mK and 500 mK. The rings are etched in a GaAs-AlGaAs heterojunction. Both…