Related papers: Topological Data Analysis of Ion Migration Mechani…
Silver iodide (AgI) is a prototypical superionic conductor, undergoing a first-order phase transition at 147 Celsius that enables rapid ionic transport through its lattice, making it attractive for solid-state ionic devices. However, due to…
In this paper we introduce a new data-driven run-time monitoring system for analysing the behaviour of time evolving complex systems. The monitor controls the evolution of the whole system but it is mined from the data produced by its…
Photo-ionization induced ultrafast electron dynamics is considered as a precursor to the slower nuclear dynamics associated with molecular dissociation. Here, using ab initio multielectron wave-packet propagation method, we study the…
Ion migration in high repetition rate femtosecond laser inscribed waveguides is currently being reported in different optical glasses. For the first time we discuss and experimentally demonstrate the presence of two regimes of ion migration…
Determining whether two graphs are isomorphic is a fundamental problem with practical applications in areas such as molecular chemistry or social network analysis, yet it remains a challenging task, with exact solutions often being…
It has long been observed that trimethylamin N-oxide (TMAO) and urea demonstrate dramatically different properties in a protein folding process. Even with the enormous theoretical and experimental research work of the two osmolytes, various…
We present a new formalism for studying the topology of HII regions during the Epoch of Reionisation, based on persistent homology theory. With persistent homology, it is possible to follow the evolution of topological features over time.…
Kinetic aspects of the ion current layer at the center of a reconnection outflow exhaust near the X-type region are investigated by a two-dimensional particle-in-cell (PIC) simulation. The layer consists of magnetized electrons and…
Using a combination of density functional theory, tight-binding models, and Hartree-Fock theory, we predict topological phases with and without time-reversal symmetry breaking in oxide heterostructures. We consider both heterostructures…
Topological Data Analysis (TDA) is a novel statistical technique, particularly powerful for the analysis of large and high dimensional data sets. Much of TDA is based on the tool of persistent homology, represented visually via persistence…
A model Hamiltonian for the reaction CH$_4^+ \rightarrow$ CH$_3^+$ + H, parametrized to exhibit either early or late inner transition states, is employed to investigate the dynamical characteristics of the roaming mechanism. Tight/loose…
We use methods from topological data analysis to study the topological features of certain distributions of string vacua. Topological data analysis is a multi-scale approach used to analyze the topological features of a dataset by…
The electrical conductance of molecular junctions may strongly depend on the temperature, and weakly on molecular length, under two distinct mechanisms: phase-coherent resonant conduction, with charges proceeding via delocalized molecular…
New observable integer-valued numbers of the topological origin were revealed by the present authors studying the conductivity theory of single crystal 3D normal metals in the reasonably strong magnetic field ($B \leq 10^{3} Tl$). Our…
Adherent cells have long been known to display two modes during migration: a faster mode that is persistent in direction and a slower one where they turn. Compared to the persistent mode, the turns are less studied. Here we develop a simple…
We present a topology-informed approach for classifying particle jets using persistent homology, a framework that captures the structural properties of point clouds. Particle jets produced in proton-proton collisions consist of cascades of…
We describe an approach based on non-equilibrium molecular dynamics (NEMD) simulations to calculate the ionic mobility of solid ion conductors such as solid electrolytes from first-principles. The calculations are carried out in finite…
We use methods from computational algebraic topology to study functional brain networks, in which nodes represent brain regions and weighted edges encode the similarity of fMRI time series from each region. With these tools, which allow one…
Many works have studied the Internet topology, but few have investigated the question of how it evolves over time. This paper focuses on the Internet routing IP-level topology and proposes a first step towards realistic modeling of its…
The intermolecular interactions in the title compound are investigated using self-consistent charge density functional based tight binding molecular dynamics. Emphasis is put on the analysis of correlated motions of ion pairs using ideas of…