相关论文: Structures of Molecules at the Atomic Level: Caffe…

Metal atomic chains have been reported to change their electronic or magnetic properties by slight mechanical stimulus. However, the mechanical response has been veiled because of lack of information on the bond nature. Here, we clarify the…

The quantum mechanical description of the chemical bond is generally given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of occupations of localised orbitals. However, in the latter case, multiorbital…

Atomic nuclei exhibit multiple energy scales ranging from hundreds of MeV in binding energies to fractions of an MeV for low-lying collective excitations. As the limits of nuclear binding is approached near the neutron- and proton…

Crystal defects are often rationalized through broken-bond counting via the nearest neighbor coordination number. In this work, we highlight that this perspective overlooks intrinsic heterogeneities in interatomic spacing that decisively…

Protein-protein interactions (protein functionalities) are mediated by water, which compacts individual proteins and promotes close and temporarily stable large-area protein-protein interfaces. Proteins are peptide chains decorated by amino…

The presence of carbon-chain molecules in the interstellar medium (ISM) has been known since the early 1970s and $>130$ such species have been identified to date, making up $\sim 43$% of the total of detected ISM molecules. They are…

The finite-basis, pair formulation of the Spectral Theory of chemical bonding is briefly surveyed. Solutions of the Born-Oppenheimer polyatomic Hamiltonian totally antisymmetric in electron exchange are obtained from diagonalization of an…

We study atomic decompositions in Fr\'echet spaces and their duals, as well as perturbation results. We define shrinking and boundedly complete atomic decompositions on a locally convex space, study the duality of these two concepts and…

Let $\mathbb{G} = (\mathcal{V}, \mathcal{E})$ be a simple connected graph, where $\mathcal{V}$ and $\mathcal{E}$ denote the vertex and edge sets, respectively. The first Zagreb index is defined as $\mathcal{M}_{1}(\mathbb{G}) = \sum_{v \in…

The commutation relations of the composite fields are studied in the 3, 2 and 1 space dimensions. It is shown that the field of an atom consisting of a nucleus and an electron fields satisfies, in the space-like asymptotic limit, the…

In molecules like hydrogen, most chemical bonds are formed by sharing two electrons from each atom in the bonding molecular orbital (two-center-two-electron (2c2e) bonding). There are, however, different kinds of chemical bonding. The I3-…

We study the conformational properties of complex polymer macromolecules, consisting in general of $n$ subsequently connected chains (blocks) of different lengths and distinct chemical structure. Depending on the solvent conditions, the…

Machine learning models have found numerous successful applications in computational drug discovery. A large body of these models represents molecules as sequences since molecular sequences are easily available, simple, and informative. The…

This report summarizes laboratory measurements of atomic wavelengths, energy levels, hyperfine and isotope structure, energy level lifetimes, and oscillator strengths. Theoretical calculations of lifetimes and oscillator strengths are also…

Three general molecular descriptors, namely the general sum-connectivity index, general Platt index and ordinary generalized geometric-arithmetic index, are studied here. Best possible bounds for the aforementioned descriptors of arbitrary…

We discuss structural correlations in mixtures of free polymer and colloidal particles based on a microscopic, 2-component liquid state integral equation theory. Whereas in the case of polymers much smaller than the spherical particles the…

A fully self-consistent treatment of short-range correlations in nuclear matter is presented. Different implementations of the determination of the nucleon spectral functions for different interactions are shown to be consistent with each…

Correlating 3D arrangements of atoms and defects with material properties and functionality forms the core of several scientific disciplines. Here, we determined the 3D coordinates of 6,569 iron and 16,627 platinum atoms in a model…

In this Chapter we reexamine the concept of $\textit{covalency}$ and $\textit{ionicity}$ on example of the simplest molecules. First, starting from the exact expression for the two-particle wave function in the case of $H_2$ molecule within…

An analysis of the asymmetric reactions $^{40,48}$Ca+$^{12}$C at 25 and 40 MeV/nucleon is presented. Data have been collected with six modules of the FAZIA array. The analysis is focused on the breakup channel of sources produced in…