Related papers: Experimental and ab initio studies of the novel pi…
Acetylene, among the multitude of organic molecules discovered in space, plays a distinct role in the genesis of organic matter. Characterized by its unique balance of stability and reactivity, acetylene is the simplest unsaturated organic…
In star formation regions, the complex organic molecules (COMs) that contain peptide bonds ($-$NH$-$C(=O)$-$) play a major role in the metabolic process because $-$NH$-$C(=O)$-$ is connected to amino acids (R-CHNH$_{2}$$-$COOH). Over the…
Three types of supramolecular interactions are identified in the three crystallographic directions in crystals of 1,4-bis[(1-hexylurac-6-yl)ethynyl]benzene, a uracil-based molecule with a linear backbone. These three interactions,…
Functionalized polcyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor…
We have performed first principles total energy calculations to investigate the structural and reactivity parameters of novel N12X12H12 (X=B, Al, Ga, In, TI) nitrides, in their coronene-like (C24H12) structure to simulate these sheets. The…
The single-molecule conductance of a 3-ring, conjugated azomethine was studied using the mechanically controlled breakjunction technique. Charge transport properties are found to be comparable to vinyl-based analogues; findings are…
We present a first-principle study of the electronic and conduction properties of a few classes of nanowires constituted of guanine (G) molecules, self-assembled in different geometries. We first analyze the effect of the vertical…
In this paper we apply the methodology based on the analysis of changes in acoustic wave velocities under static stress for measurements of the third-order elastic moduli in three polystyrene-based nanocomposites with different fillers:…
Dielectric spectroscopy measurements over a broad range of temperature and pressure were carried out on poly(oxybutylene) (POB), a type-A polymer (dielectrically-active normal mode). There are three dynamic processes appearing at lower…
This Ph.D. tutorial discusses ultra-long-range Rydberg molecules, the exotic bound states of a Rydberg atom and one or more ground state atoms immersed in the Rydberg electron's wave function. This novel chemical bond is distinct from an…
Peptide-like bond molecules, which can take part to the formation of proteins in a primitive Earth environment, have been detected up to now only towards a few sources. We present a study of HNCO, HC(O)NH$_{2}$, CH$_{3}$NCO,…
Doping of silicon via phosphene exposures alternating with molecular beam epitaxy overgrowth is a path to Si:P substrates for conventional microelectronics and quantum information technologies. The technique also provides a new and…
Spherosilicate, consisting of a double 4-ring cyclosilicate core (D4R; Si8O20) with every corner functionalized with a dimethylsilyl chloride group (-SiMe2Cl), was used as node to construct an iso-reticular series of porous expanded network…
The recent detection of CN-functionalized aromatics partly addresses the long-standing mystery of the apparent absence of five- and six-membered rings in interstellar environments. N-heterocycles, which are crucial as the fundamental…
Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…
The factors underlying the experimentally observed branching ratio (70:30) of the (1,3-cyclohexadiene) CHD$\rightarrow$HT (1,3,5-hexatriene) photochemical ring-opening reaction are investigated. The ring-opening reaction path is optimized…
The Ultra-relativistic Quantum Molecular Dynamics model is employed to simulate $\pi^-+\mathrm{C}$ and $\pi^-+\mathrm{W}$ collisions at p$_\mathrm{lab}=1.7$ GeV motivated by the recent HADES results. By comparing the proton and $\Lambda$…
Self-assembled monolayers of 1,3,5-tris(4'-biphenyl-4"-carbonitrile)benzene, a large functional trinitrile molecule, on the (111) surfaces of copper and silver under ultrahigh vacuum conditions were studied by scanning tunneling microscopy…
For a molecular radical to be stable, the environment needs to be inert. Furthermore, an unpaired electron is less likely to react chemically, when it is placed in an extended orbital. Here, we use the tip of a scanning tunneling microscope…
Aromatic $\pi$-stacking interactions play an important role in both natural and artificial systems, influencing processes such as charge separation in photosynthesis and charge transport in organic semiconductors. Controlling the geometry…