相关论文: An Atom-Pair Bond Theory for the Alloying of Metal…
Pauling had proposed that charge is transferred from the more electronegative atom to the less electronegative one during metallic alloying. An expression has recently been derived for the energy of the unlike atom-pair bond using that…
Rajasekharan and Girgis reported that binary systems with intermetallic compounds of a particular crystal structure form a straight line on a map using Miedema parameters. In this paper, the universality of that observation is examined.…
The contributions of the covalent bond energies of various atom pairs to the cohesive energy of MgB2 and AlB2 are analysed with a variant of our recently developed energy-partitioning scheme for the density-functional total energy. The…
We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nuclear charges with just three parameters, $[{E_\text{AB}…
The Resonating Valence Bond theory of the chemical bond was introduced soon after the discovery of quantum mechanics and has contributed to explain the role of electron correlation within a particularly simple and intuitive approach where…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
The parameters Phi and N of Miedema are quoted precise to the second decimal place and are considered very accurate after adjustment in their values to correctly predict the signs of the heats of formation of more than 500 metallic binary…
On the basis of the extended classical elasticity theory, we propose universal semi-empirical analytical expressions for the energy and the equation of state for poly-crystalline solids. The validation of the relations has been made by…
The accurate prediction of protein-ligand binding affinities is crucial for drug discovery. Alchemical free energy calculations have become a popular tool for this purpose. However, the accuracy and reliability of these methods can vary…
An approach is proposed to nuclear pairing at finite temperature and angular momentum, which includes the effects of the quasiparticle-number fluctuation and dynamic coupling to pair vibrations within the self-consistent quasiparticle…
We explore the thermoelectric properties of gold atomic chains bridging gold electrodes by means of \textit{ab initio} and semi-empirical calculations, and heuristic reasoning. We predict the thermoelectric voltage induced by a temperature…
Although the BCS theory of superconductivity is a well established theory, we have shown that the phenomenology predicted by this model is much richer than previously believed. By releasing the constraint that the attraction band is…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
Adding an axion-like particle (ALP) to the Standard Model, with a field velocity in the early universe, simultaneously explains the observed baryon and dark matter densities. This requires one or more couplings between the ALP and photons,…
Interatomic pairwise methods are currently among the most popular and accurate ways to include dispersion energy in density functional theory (DFT) calculations. However, when applied to more than two atoms, these methods are still…
We assess the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated $\sigma$ bonding to hydrogen, as well as $\sigma$ and…
In liquid pnictogens, quasi-stable structures can be formed near melting temperature. The nature of their stability does not have the unified point of view. In the present work, the task of determining the degree of atomic bonding in these…
We apply a multi-phase transport (AMPT) model to study two-particle angular correlations in $pp$ collisions at $\sqrt{s}= 7$ TeV. Besides being able to describe the angular correlation functions of meson-meson pairs, a large improvement for…
There is currently a great need for solid state lasers that emit in the infrared, as this is the operating wavelength regime for applications in telecommunications. Existing $\pi$--conjugated polymers all emit in the visible or ultraviolet,…
We introduce "bond-counting" potentials, which provide an elementary description of covalent bonding. These simplistic potentials are intended for studies of the mechanisms behind a variety of phase transitions in elemental melts, including…