相关论文: The Chemical Space of B, N-substituted Polycyclic …
Clusters of polycyclic aromatic hydrocarbon (PAH) molecules are modelled using explicit all-atom potentials using a rigid body approximation. The PAH's considered range from pyrene (C10H8) to circumcoronene (C54H18), and clusters containing…
We present an on-line database of computed molecular properties for a large sample of polycyclic aromatic hydrocarbons (PAHs) in four charge states: -1, 0, +1, and +2. At present our database includes 40 molecules ranging in size from…
The first optical spectrum of an isolated polycyclic aromatic hydrocarbon large enough to survive the photophysical conditions of the interstellar medium is reported. Vibronic bands of the first electronic transition of the all benzenoid…
The study is aimed at revealing the most important substructures (fragments) of polyenes with heteroatoms determining the alteration in the conjugation energy of the whole compound due to substitution and the relevant charge redistribution.…
Astrochemistry lies at the nexus of astronomy, chemistry, and molecular physics. On the basis of precise laboratory data, a rich collection of more than 200 familiar and exotic molecules have been identified in the interstellar medium, the…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
Deep spectroscopy of the planetary nebula (PN) NGC\,6153 shows that its heavy element abundances derived from optical recombination lines (ORLs) are ten times higher than those derived from collisionally excited lines (CELs), and points to…
In the first work of this series [physics/0204035] it was shown that the conformational space of a molecule could be described to a fair degree of accuracy by means of a central hyperplane arrangement. The hyperplanes divide the espace into…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…
The vast chemical space of possible small molecules, estimated at 10^60 compounds for molecules composed of just C, N, O, and S, is only sparsely occupied by biology. We propose that where life selects molecules within this space…
Cyano-substituted polycyclic aromatic hydrocarbons (CN-PAHs) may contribute to the emission detected in the 7 - 9 $\mu$m (1430 - 1100 cm$^{-1}$) and 11 - 15 $\mu$m (900 - 670 cm$^{-1}$) regions of astronomical IR spectra. Anharmonic quantum…
In silico design of new molecules and materials with desirable quantum properties by high-throughput screening is a major challenge due to the high dimensionality of chemical space. To facilitate its navigation, we present a unification of…
We report the determination from high-resolution spectra of the atmospheric parameters and abundances of 13 chemical species (among which lithium) in 8 single-lined active binaries. These data are combined with our previous results for 6…
Modeling potential alloys requires the exploration of all possible configurations of atoms. Additionally, modeling the thermal properties of materials requires knowledge of the possible ways of displacing the atoms. One solution to finding…
Density functional theory modelling of the reduction of realistic nanographene molecules (C42H18, C48H18 and C60H24) by molecular hydrogen evidences for the presence of limits in the hydrogenation process. These limits caused the…
One-dimensional NMR spectroscopy is one of the most widely used techniques for the characterization of organic compounds and natural products. For molecules with up to 36 non-hydrogen atoms, the number of possible structures has been…
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…
The overwhelming majority of molecules remains unexplored. This is mostly due to the sheer number of them, which prohibits any enumeration of chemical space, the set of all such molecules. In practice, only subsets of chemical space are…
The radiation hydrodynamic code CO5BOLD has been supplemented with the time-dependent treatment of chemical reaction networks. Advection of particle densities due to the hydrodynamic flow field is also included. The radiative transfer is…
Blends of polymer and C$_{60}$-derived molecules are in the spotlight in recent years for application in organic photovoltaics, forming what is known as bulk-heterojunction active layers. The character of the heterojunction is determinant,…