相关论文: Stress Tensor Eigenvector Following with Next-Gene…

A vector-based representation of the chemical bond is introduced that we refer to as the bond-path frame-work set = $\mathbb{B} = \{p, q, r\}$, where $p$, $q$ and $r$ represent three paths with corresponding eigenvector-following path…

We introduce a vector-based interpretation of the chemical bond within the quantum theory of atoms in molecules (QTAIM), the bond-path framework set $\mathbb{B} = \{p, q, r\}$, to follow variations in the 3-D morphology of all bonds for the…

We study the chemical bonds of small palladium clusters Pd_n (n=2-9) saturated by hydrogen atoms using electronic stress tensor. Our calculation includes bond orders which are recently proposed based on the stress tensor. It is shown that…

We present a new vector-based representation of the chemical bond referred to as the bond-path frame-work set $\mathbb{B} = {p, q, r}$, where $p$, $q$ and $r$ represent three paths with corresponding eigenvector-following path lengths…

We study the electronic structure of small lithium clusters Li_n (n=2-8) using the electronic stress tensor. We find that the three eigenvalues of the electronic stress tensor of the Li clusters are negative and degenerate, just like the…

It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids' structures and to investigate the connection between structural and dynamic…

We use a new interpretation of the chemical bond within QTAIM. The bond-path framework set $\mathbb{B} = \{p, q, r\}$ with associated linkages with lengths $\mathbb{H}^*,m\mathbb{H}$ and the familiar bond-path length is used to describe a…

Considerations of local atomic level stresses associated with each atom represent a particular approach to address structures of disordered materials at the atomic level. We studied structural correlations in a two-dimensional model liquid…

We analyze the electronic structure of molecules which may exist in gas phase of chemical vapor deposition process for GeSbTe alloy using the electronic stress tensor, with special focus on the chemical bonds between Ge, Sb and Te atoms. We…

We study the electronic structure of two types of transition metal complexes, the inverted-sandwich-type and open-lantern-type, by the electronic stress tensor. In particular, the bond order b_e measured by the energy density which is…

The ability to perform fast and accurate atomistic simulations is crucial for advancing the chemical sciences. By learning from high-quality data, machine-learned interatomic potentials achieve accuracy on par with ab initio and…

We analyze the electronic structure of lithium ionic conductors, ${\rm Li_3PO_4}$ and ${\rm Li_3PS_4}$, using the electronic stress tensor density and kinetic energy density with special focus on the ionic bonds among them. We find that, as…

Tensor networks have historically proven to be of great utility in providing compressed representations of wave functions that can be used for calculation of eigenstates. Recently, it has been shown that a variety of these networks can be…

This application paper investigates the stability of hydrogen bonds (H-bonds), as characterized by the Quantum Theory of Atoms in Molecules (QTAIM). First, we contribute a database of 4544 electron densities associated to four isomers of…

Understanding how the vibrational and thermal properties of solids are influenced by atomistic structural disorder is of fundamental scientific interest, and paramount to designing materials for next-generation energy technologies. While…

In this paper, we present a first-order Stress-Hybrid Virtual Element Method (SH-VEM) on six-noded triangular meshes for linear plane elasticity. We adopt the Hellinger--Reissner variational principle to construct a weak equilibrium…

This study delves into the intricate dynamics of trained deep neural networks and their relationships with network parameters. Trained networks predominantly continue training in a single direction, known as the drift mode. This drift mode…

Accurate prediction of protein active-site structures remains a central challenge in structural biology, particularly for short and flexible peptide fragments where conventional and simulation-based methods often fail. Here, we present a…

The elastic tensor provides valuable insight into the mechanical behavior of a material with lattice strain, such as disordered binary alloys. Traditional stress-strain methods have made it possible to compute elastic constants for ordered…

The current work investigates candidate building blocks based on molecular junctions from hydrogen transfer tautomerization in the benzoquinone-like core of an azophenine molecule with QTAIM and the recently-introduced stress tensor…