相关论文: Kekul\'e Cells for Molecular Computation

Connectedness and bipartiteness are basic properties of classical graphs, and the purpose of this paper is to investigate the case of quantum graphs. We introduce the notion of connectedness and bipartiteness of quantum graphs in terms of…

A fundamental problem in quantum information is to describe efficiently multipartite quantum states. An efficient representation in terms of graphs exists for several families of quantum states (graph, cluster, stabilizer states),…

Boundary conditions in quantum graph vertices are generally given in terms of a unitary matrix $U$. Observing that if $U$ has at most two eigenvalues, then the scattering matrix $\mathcal{S}(k)$ of the vertex is a linear combination of the…

Quantum hypergraph states extend the well-studied class of graph states by taking into account multi-qubit interactions through hyperedges. They provide a powerful framework to represent a family of quantum states with genuine multipartite…

Multicore fibres are recently gaining considerable attention in the context of quantum communication tasks, where their capability to transmit multiple quantum states along different cores of the same channel make them a promising candidate…

Discrete structure rules for validating molecular structures are usually limited to fulfillment of the octet rule or similar simple deterministic heuristics. We propose a model, inspired by language modeling from natural language…

For a graph $G$ and partition $\mathcal{U}$ of its vertex set, an independent transversal of $(G, \mathcal{U})$ is an independent set of $G$ that contains one vertex from each block of $\mathcal{U}$. Buys, Kang, and Ozeki studied when a…

The interconnection of quantum nodes holds great promise for scaling up quantum computing units and enabling information processing across long-distance quantum registers. Such quantum networks can be realized using superconducting qubits…

We present a protocol for generating multipartite quantum correlations across a quantum network with a continuous-variable architecture. An arbitrary number of users possess two-mode entangled states, keeping one mode while sending the…

We present a theoretical approach to include dynamical aspects of molecular structural fluctuations, such as, for example, forming and breaking hydrogen bonds, isomerizations, and dynamical supramolecular structures, in nonequilibrium…

Motivated by a recent application of quantum graphs to model the anomalous Hall effect we discuss quantum graphs the vertices of which exhibit a preferred orientation. We describe an example of such a vertex coupling and analyze the…

Electron transmission through molecules and molecular interfaces has been a subject of intensive research due to recent interest in electron transfer phenomena underlying the operation of the scanning tunneling microscope (STM) on one hand,…

Distributed quantum communication and quantum computing offer many new opportunities for quantum information processing. Here networks based on highly nonlocal quantum resources with complex entanglement structures have been proposed for…

The problem of accelerating drug discovery relies heavily on automatic tools to optimize precursor molecules to afford them with better biochemical properties. Our work in this paper substantially extends prior state-of-the-art on…

We determine the optimum topology of quasi-one dimensional nonlinear optical structures using generalized quantum graph models. Quantum graphs are relational graphs endowed with a metric and a multiparticle Hamiltonian acting on the edges,…

We introduce a class of rooted graphs which allows one to encode various kinds of classical or quantum circuits. We then follow a set-theoretic approach to define rewrite systems over the considered graphs and propose a new complete…

Network geometry has strong effects on network dynamics. In particular, the underlying hyperbolic geometry of discrete manifolds has recently been shown to affect their critical percolation properties. Here we investigate the properties of…

H\"uckel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated {\pi}-electronic systems. A scalable system-agnostic execution of HMO theory on a quantum computer is reported here based…

Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…

Active transport such as fluid flow is sought in molecular communication to extend coverage, improve reliability, and mitigate interference. Flow models are often over-simplified, assuming one-dimensional diffusion with constant drift.…