相关论文: Graph theoretical approach to evaluate molecular i…
We consider the optical properties of the half-filled AB-stacked bilayer graphene with the excitonic pairing and condensation between the layers. Both intra and interlayer local Coulomb interaction effects have been taken into account and…
A particle jumps between the nodes of a graph interacting with local spins. We show that the entanglement entropy of the particle with the spin network is related to the length of the minimum cycle basis. The structure of the thermal state…
Accurate molecular property prediction is central to drug discovery, yet graph neural networks often underperform in data-scarce regimes and fail to surpass traditional fingerprints. We introduce cross-graph inter-message passing (XIMP),…
The recent experimental observations of designer Dirac Fermions and topological phases in molecular graphene are addressed theoretically. Using scattering theory we calculate the electronic structure of finite lattices of scattering centers…
Asymmetric line shapes can occur in the transmission function describing electron transport in the vicinity of a minimum caused by quantum interference effects. Such asymmetry can be used to increase the thermoelectric efficiency of…
We propose a new model for the description of complex granular particles and their interaction in molecular dynamics simulations of granular material in two dimensions. The grains are composed of triangles which are connected by deformable…
A book Chapter consisting of some of the main areas of research in graph theory applied to physics. It includes graphs in condensed matter theory, such as the tight-binding and the Hubbard model. It follows the study of graph theory and…
Using an information theoretic point of view, we investigate how a dynamics acting on a network can be coarse grained through the use of graph partitions. Specifically, we are interested in how aggregating the state space of a Markov…
We incorporate the effect of lattice thermal vibrations into the Glauber theory description of particle- and nucleus-crystal Coulomb interactions at high-energy. The allowance for the lattice thermal vibrations is shown to produce strong…
Absorption spectra of small molecular aggregates (oligomers) are considered. The dipole-dipole interaction between the monomers leads to shifts of the oligomer spectra with respect to the monomer absorption. The line-shapes of monomer as…
In this article, we extend several algebraic graph analysis methods to bipartite networks. In various areas of science, engineering and commerce, many types of information can be represented as networks, and thus the discipline of network…
We propose a new approach for defining and searching clusters in graphs that represent real technological or transaction networks. In contrast to the standard way of finding dense parts of a graph, we concentrate on the structure of edges…
Circulant graphs are an important class of interconnection networks in parallel and distributed computing. Integral circulant graphs play an important role in modeling quantum spin networks supporting the perfect state transfer as well. The…
The non-retarded Casimir interaction (van der Waals interaction) between two free standing graphene sheets as well as between a graphene sheet and a substrate is determined. An exact analytical expression is given for the dielectric…
Bond graphs can be used to build thermodynamically-compliant hierarchical models of biomolecular systems. As bond graphs have been widely used to model, analyse and synthesise engineering systems, this paper suggests that they can play the…
The tight-binding model is closely associated with the modified layer-based random-phase approximation to thoroughly investigate the electron-electron interactions in sliding bilayer graphene. The Coulomb interactions and intralayer and…
In this paper, we propose a new drag and drop interaction technique for graphs. We designed this interaction to support analysis in complex multidimensional and temporal graphs. The drag and drop interaction is enhanced with an intuitive…
Multiple scattering theory is applied to low-energy electron collisions with a complex target formed of two molecular scatterers. The total T-matrix is expressed in terms of the T-matrix for each isolated molecule. We apply the approach to…
If many micelles adsorb onto the same polymer molecule then they are said to form a necklace. A minimal model of such a necklace is proposed and shown to be almost equivalent to a 1-dimensional fluid with nearest-neighbour interactions. The…
The network paradigm is increasingly used to describe the dynamics of complex systems. Here we review the current results and propose future development areas in the assessment of perturbation waves, i.e. propagating structural changes in…