Related papers: Extremely long C-C bonds predicted beyond 2.0 \r{A…
Recently, the correlation theory of the chemical bond was developed, which applies concepts of quantum information theory for the characterization of chemical bonds, based on the multiorbital correlations within the molecule. Here for the…
Chemical bonds are considered in light of correlation of valence electrons that is strengthened when the bond is dissociated. In the framework of the unrestricted Hartree-Fock single-reference version of the configuration interaction…
The effect of anchoring group on the electrical conductance of a single molecule bridging two Au electrodes was studied using di-substituted (isocyanide (CN-), thiol (S-) or cyanide (NC-)) benzene. The conductance of a single…
A phenomenological bond order model predicting doping curves [Tc vs doped charge, c] of cuprates is found to have wider applicability. In this model Tc is dependent on the density of electronic pair crystals [EC] in a covalently bonding…
The binary metal borides provide a promising platform for searching unique materials with superconductivity and super-hardness under high pressure, owing to the distinctive bonding characters of boron. In this work, combined the…
There are views prevalent in the noncovalent chemistry literature that i) the O atom in molecules cannot form a chalcogen bond, and ii) if formed, this bond is very weak. We have shown in this study that these views are not necessarily true…
Superconductor research has traditionally depended on experiments and theoretical approaches. However, the rapid advancement of data-driven methods and machine learning (ML) has opened avenues for accelerating superconductor discovery.…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
The discovery of long bonds in gold atom chains has represented a challenge for physical interpretation. In fact, interatomic distances frequently attain 3.0-3.6 A values and, distances as large as 5.0 A may be seldom observed. Here, we…
We study bond percolation on several four-dimensional (4D) lattices, including the simple (hyper) cubic (SC), the SC with combinations of nearest neighbors and second nearest neighbors (SC-NN+2NN), the body-centered cubic (BCC), and the…
We carried out a sensitive survey of C$_2$ and C$_3$ using the EDIBLES data set. We also expanded our searches to C$_4$, C$_5$, and $^{13}$C$^{12}$C isotopologue in the most molecule-rich sightlines. We fit synthetic spectra generated…
Superconductivity of boron-doped diamond, reported recently at T_c=4 K, is investigated exploiting its electronic and vibrational analogies to MgB2. The deformation potential of the hole states arising from the C-C bond stretch mode is 60%…
The superconductivity of MgB2, AlB2, NbB2+x and TaB2+x is inter-compared. The stretched c-lattice parameter (c = 3.52 A) of MgB2 in comparison to NbB2.4 (c = 3.32 A) and AlB2 (c = 3.25 A) decides empirically the population of their p and s…
Density-functional theory requires ever better exchange-correlation (xc) functionals for the ever more precise description of many-body effects on electronic structure. Universal constraints on the xc energy are important ingredients in the…
Data from recent laser-shock experiments, density-functional theory (DFT) with molecular-dynamics (MD), and path-integral Monte Carlo (PIMC) simulations on carbon are compared with predictions from the neutral-pseudo-atom (NPA)+…
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…
Recent measurements on extremely-underdoped YBa2Cu3O6+y [Phys. Rev. Lett. 99, 237003 (2007)] have allowed the critical temperature (T_c), superfluid density [rho_0 (T << T_c)] and dc conductivity [sigma_dc (T ~ T_c)] to be determined for a…
We have investigated experimentally how properties of NdFeAsO0.8F0.2 superconductor affected due to the substitution of the Ca2+/Nd3+ doping. Based on the XRD data refinement, various structural parameters such as lattice parameters, bond…
We obtain parameters for non-orthogonal and orthogonal TB models from two-atomic molecules for all combinations of elements of period 1 to 6 and group 3 to 18 of the periodic table. The TB bond parameters for 1711 homoatomic and…
The phase behavior of a single type of colloid C suspended in near-critical solvents is known to be very rich. Motivated in part by recent experiments we consider a mixture of two colloidal types C1 and C2 in a binary solvent close to its…