Related papers: A quantum informational approach for dissecting ch…
By uncovering the contrast between Artificial Intelligence and Natural-born Intelligence as a computational process, we define closed computing and open computing, and implement open computing within chemical reactions. This involves…
Dielectric four-port devices play an important role in optical quantum information processing. Since for causality reasons the permittivity is a complex function of frequency, dielectrics are typical examples of noisy quantum channels,…
In present work it is suggested the concept of continual multi-electrode system being realized on the elongated electrically conducting element immersed into electrolyte. Conjugation of such kind of system with the point-contact structure…
We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest…
The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…
Quantum communication schemes widely use dielectric four-port devices as basic elements for constructing optical quantum channels. Since for causality reasons the permittivity is necessarily a complex function of frequency, dielectrics are…
Entropic dynamics (ED) is a framework that allows one to derive quantum theory as a Hamilton-Killing flow on the cotangent bundle of a statistical manifold. These flows are such that they preserve the symplectic and the (information) metric…
Quantum information theory (QIT) emerged in physics as standard technique to extract relevant information from quantum systems. It has already contributed to the development of novel fields like quantum computing, quantum cryptography, and…
The entanglement entropy and quantum fidelity in a hard-core-boson model with nearest- and next-nearest-neighbor interactions are studied numerically. By using exact diagonalization and the density matrix renormalization group, the effects…
Efficient discovery of electrocatalysts for electrochemical energy conversion reactions is of utmost importance to combat climate change. With the example of the oxygen reduction reaction we show that by utilising a data-driven discovery…
Isolated nuclear spins offer a promising building block for quantum information processing systems, but their weak interactions often impede preparation, control, and detection. Hyperfine coupling to a proximal electronic spin can enhance…
We demonstrate the applicability of extended Lagrangian Born-Oppenheimer quantum-based molecular dynamics (XL-BOMD) to model electron transfer reactions occurring on solid-liquid interfaces. Specifically, we consider the reduction of O$_2$…
Measurements in the quantum domain can exceed classical notions. This concerns fundamental questions about the nature of the measurement process itself, as well as applications, such as their function as building blocks of quantum…
A method to study event--by--event fluctuations of the `chemical' (particle type) composition of the final state of high energy collisions is proposed.}
We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…
The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but the ability to recognize and predict such patterns, and how…
Entanglement, the essential resource in quantum information processing, should be witnessed in many tasks such as quantum computing and quantum communication. The conventional entanglement witness method, relying on an idealized…
Fusion reactions of heavy ions are investigated by employing a simple stochastic semi-classical model which includes the coupling between relative motion and low frequency collective surface modes of colliding ions similarly to the quantal…
The reaction coordinate describing a transition between reactant and product is a fundamental concept in the theory of chemical reactions. Within transition-path theory, a quantitative definition of the reaction coordinate is found in the…
The ionization dynamics of a hydrogen molecule, serving as a fundamental benchmark in quantum chemistry, is investigated within a comprehensive framework combining quantum electrodynamics and the Lindblad master equation. This approach…