Related papers: Experimental and ab initio studies of the novel pi…
A new two-dimensional (2D) material, borophene (2D boron sheet), has been grown successfully recently on single crystal Ag substrates by two parallel experiments [Mannix \textit{et al., Science}, 2015, \textbf{350}, 1513] [Feng \textit{et…
We present an ab initio study of the structural and electronic transport properties of tetrahedrite, Cu$_{12}$Sb$_4$S$_{13}$, in its high-temperature phase. We show how this complex compound can be seen as the outcome of an ordered…
The emergence of the first bilayer B48, which has been both theoretically predicted and experimentally observed, as well as the recent experimental synthesis of bilayer borophene on Ag and Cu, has generated tremendous curiosity in the…
The study of electron transport through single molecules is essential to the development of molecular electronics. Indeed, trends in electronic conductance through organic nanowires have emerged with the increasing reliability of electron…
A ring-shaped carbon allotrope was recently synthesized for the first time, reinvigorating theoretical interest in this class of molecules. The dual $\pi$ structure of these molecules allows for the possibility of novel electronic…
Quantum chemistry calculations provide the potential energy between two carbon atoms in ethane (H$_3$C$-$CH$_3$), ethene (H$_2$C$=$CH$_2$), and ethyne (HC$\equiv$CH) as a function of the atomic distance. Based on the energy function for the…
We report a direct determination of the cubic dielectric spectra of a realistic polar molecule, glycerol, from molecular dynamic (MD) simulations. From the liquid state to the mildly supercooled regime, we observed the emergence and growth…
Density functional theory and ab initio methods have been employed to address the impacts of hydroxyl (OH) group substitutions on the physico-chemical properties of levodopa (or L-dopa) against the natural amino acids, phenylalanine and…
The dynamics of polypropylene glycol, both neat and attached to silica nanoparticles, were investigated using elastic neutron backscattering and dielectric spectroscopy. The mean square displacement measured by the former is suppressed by…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
We have carried out a density functional theory study on the structures of DMSO clusters and analysed the structure and their stability using molecular electrostatic potential and quantum theory of atoms-in-molecules (QTAIM). The ground…
Electrocyclic reactions are characterized by the concerted formation and cleavage of both {\sigma} and {\pi} bonds through a cyclic structure. This structure is known as a pericyclic transition state for thermal reactions and a pericyclic…
We report the results of our first-principles investigation on the interaction of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) with graphene, carried out within the density functional theory framework,…
Invariant differential yields of deuterons and anti-deuterons in pp collisions at $\sqrt{s}$ = 0.9, 2.76 and 7 TeV and the yields of tritons, $^{3}$He nuclei and their anti-nuclei at $\sqrt{s}$ = 7 TeV have been measured with the ALICE…
The Newns-Anderson model is ubiquitous in studies of the molecular transport in the presence of solvent (outer) reorganization. The present work demonstrates that intramolecular reorganization can also be significant for the transport…
The influence of decoherence and bonding on the linear conductance of single double-stranded DNA molecules is examined by fitting a phenomenological statistical model developed recently (EPJB {\bf 68}, 237 (2009)) to experimental results.…
A wide variety of molecules have recently been detected in the Horsehead nebula photodissociation region (PDR) suggesting that: (i) gas-phase and grain chemistries should both contribute to the formation of organic molecules, and (ii)…
A geometrical model which captures the main ingredients governing atom-diatom collinear chemical reactions is proposed. This model is neither near-integrable nor hyperbolic, yet it is amenable to analysis using a combination of the recently…
Recent progress in two different fronts is reported. First, the concept of bisection of a harmonic oscillator (HO) or hydrogen atom (HA), used in the past in establishing the connection between U(3) and O(4), is generalized into…
Nitrogen heteroatom doping into a triangulene molecule allows tuning its magnetic state. However, the synthesis of the nitrogen-doped triangulene (aza-triangulene) has been challenging. Herein, we report the successful synthesis of…