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The use of machine learning is becoming increasingly common in computational materials science. To build effective models of the chemistry of materials, useful machine-based representations of atoms and their compounds are required. We…
Quantum computing is presently undergoing rapid development to achieve a significant speedup promised in certain applications. Nonetheless, scaling quantum computers remains a formidable engineering challenge, prompting exploration of…
As quantum computing technology advances, the complexity of quantum algorithms increases, necessitating a shift from low-level circuit descriptions to high-level programming paradigms. This paper addresses the challenges of developing a…
We review a series of quantum memory protocols designed to store the quantum information carried by light into atomic ensembles. In particular, we show how a simple semiclassical formalism allows to gain insight into various memory…
In molecular communications, the direct detection of signaling molecules may be challenging due to a lack of suitable sensors and interference in the environment. Motivated by research in molecular biology, we investigate an indirect…
The high computational cost of evaluating atomic interactions recently motivated the development of computationally inexpensive kinetic models, which can be parametrized from MD simulations of complex chemistry of thousands of species or…
The previously applied independent atom model (IAM) for highly charged ion-molecule collisions which implemented the suppression of multiple ionization and capture on the basis of geometric overlaps of cross-sectional areas representing…
Recent advances in random-walk particle-tracking have enabled direct simulation of mixing and reactions on particles by allowing the particles to interact with each other using a multi-point mass transfer scheme. The mass transfer scheme…
Atomicity is a ubiquitous assumption in distributed computing, under which actions are indivisible and appear sequential. In classical computing, this assumption has several theoretical and practical guarantees. In quantum computing,…
In programming, protocols are everywhere. Protocols describe the pattern of interaction (or communication) between software systems, for example, between a user-space program and the kernel or between a local application and an online…
Adaptive Molecular Resolution approaches in Molecular Dynamics are becoming relevant tools for the analysis of molecular liquids characterized by the interplay of different physical scales. The essential difference among these methods is in…
New computational strategies, such as molecular docking, are emerging to speed up the drug discovery process. This method predicts the activity of molecules at the binding site of proteins, helping to select the ones that exhibit desirable…
Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of…
In this paper, we present a communication protocol between a pair of biological nanomachines, transmitter and receiver, built upon molecular communications in an aqueous environment. In our proposal, the receiver, acting as a control node,…
Recent results on supercomputers show that beyond 65K cores, the efficiency of molecular dynamics simulations of interfacial systems decreases significantly. In this paper, we introduce a dynamic cutoff method (DCM) for interfacial systems…
A molecule traveling in a realistic propagation environment can experience stochastic interactions with other molecules and the environment boundary. The statistical behavior of some isolated phenomena, such as dilute unbounded molecular…
In recent years, the modeling interest has increased significantly from the molecular level to the atomic and quantum scale. The field of computational chemistry plays a significant role in designing computational models for the operation…
Reliable preparation of entanglement between distant systems is an outstanding problem in quantum information science and quantum communication. In practice, this has to be accomplished via noisy channels (such as optical fibers) that…
Recent research in molecular discovery has primarily been devoted to small, drug-like molecules, leaving many similarly important applications in material design without adequate technology. These applications often rely on more complex…
Stochastic processing networks (SPNs) have broad applications in healthcare, transportation, and communication networks. The control of SPN is to dynamically assign servers in batches under uncertainty to optimize long-run performance. This…