相关论文: Simulation of UIB spectra with IR emission from CH…
Computational chemistry is used here to build a set of carbonaceous structures whose combined spectra approximately mimic typical UIB (Unidentified Infrared Band) spectra. A large number of relatively small hydrocarbon structures,…
Based on the results of chemical analysis and simulation of kerogens and immature coals, a large number of chemical structures carrying the 3.4-mum feature were studied by means of computer simulation codes. Further selection criteria were…
The recent influx of high-quality infrared spectroscopic data has prompted an extensive reassessment of various laboratory models in comparison with the observed UIBs (Unidentified Infrared Bands). As a result, significant modifications…
Published interpretations of the relative intensity variations of the Unidentified Infrared Bands (UIBs) and their underlying continuum are discussed. An alternative model is proposed, in which a single carrier for both emits a) mostly a…
We study the effects of local environmental conditions affecting the diffuse interstellar band (DIB) carriers within the Upper Scorpius subgroup of the Sco OB2 association. We obtained optical spectra with FEROS, and measured the equivalent…
The dipole-bound excited state of the methylene nitrile anion (CH2CN-) has been suggested as a candidate carrier for a diffuse interstellar band (DIB) at 803.8 nm. Its corresponding radical has been detected in the interstellar medium…
To unravel the structures of C12H12O7 isomers, identified as light-absorbing photooxidation products of syringol in atmospheric chamber experiments, we apply a graph-based molecule generator and machine learning workflow. To accomplish this…
This work reports numerical experiments intended to clarify the internal equilibration process in large molecules, following vibrational excitation. A model of amorphous and oxygenated hydrocarbon macromolecule (about 500 atoms)--simulating…
Despite a large body of work, the exact molecular details underlying ion-selectivity and transport in the potassium channel have not been fully laid to rest. One major reason has been the lack of experimental methods that can probe these…
A model was developed for the excitation of the UIBs by H atom impacts in the Interstellar Medium. It builds upon the fact that, in the presence of far UV radiation and hydrocarbon grains, the hydrogen gas will be partially dissociated and…
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…
Context: Numerous studies of diffuse interstellar band (DIB) profiles have detected substructures, which in turn suggests that large molecules are acting as their carriers. However, some of the narrowest DIBs generally do not show such…
The diffuse interstellar band (DIB) at 5797.1 \AA\ is simulated based on three premises: (1) The carrier of the DIB is polar as concluded by T. Oka et al. from the anomalous spectrum toward Herschel 36. (2) The sharp central feature…
Ion Mobility Spectrometry (IMS) is a well-known, sensitive and rapid technique to detect dangerous organic compounds. We propose a system in which a crown type discharge generates a ionic flow that is swept towards an array of collectors by…
Uranium-based materials are valuable assets in the energy, medical, and military industries. However, understanding their sensitivity to hydrogen embrittlement is particularly challenging due to the toxicity of uranium and computationally…
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…
The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these is challenging because…
Potential vibrational modes associated with diffuse interstellar bands (DIBs) could be discerned by examining energy differences between correlated DIBs. Consequently, $\approx 10^3$ higher correlated DIB pairs ($r-\sigma_r \ge 0.8$, $\ge…
Several diffuse interstellar bands (DIBs) have profiles with resolved sub-peaks that resemble rotational bands of large molecules. Analysis of these profiles can constrain the sizes and geometries of the DIB carriers, especially if the…
Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these…