Hydroxylamine oxidoreductase (HAO) from the autotrophic nitrifying bacterium Nitrosomonas europaea catalyzes oxidation of NH2OH to NO2-. The enzyme contains eight hemes per subunit which participate in catalysis and electron transport. NO is found bind inhibit flow acceptor protein, cytochrome c554. oxidize either partially or fully reduced HAO, but will not reduce ferric HAO. Since can be oxidized product by considered a long-lived intermediate catalytic mechanism. Substrate occurs presence...

In this paper we describe an application of the trajectory-based semiclassical Liouville method for modeling coherent molecular dynamics on multiple electronic surfaces to treatment evolution and decay quantum coherence in many-body systems. We consider a model representing wave packets two excited diatomic molecule gas phase rare solvent environments, ranging from small clusters cryogenic solid. For system, trajectory is shown reproduce electronic-nuclear nearly quantitatively. The...

In this paper, we present simulations of the decay quantum coherence between vibrational states I(2) in its ground (X) electronic state embedded a cryogenic Kr matrix. We employ numerical method based on semiclassical limit Liouville equation, which allows simulation evolution and using classical trajectories ensemble averaging. The level-dependent interaction I(2)(X) oscillator with rare-gas environment is modeled recently developed for constructing state-dependent many-body potentials...

A numerical solution to the time evolution equation of Wigner distribution function (WDF) with an accuracy necessary simulate passage a wave packet past barrier is developed, where quantum effects require high and fine discretization. incident on barrier, portion which tunnels through, demonstrates behavior that can define various characteristic transmission reflection delay (TARD) times useful in simulation electron emission. model for TARD proposed relies only asymptotic maxima position...

In this paper, we present a method for constructing simple state-dependent many-body potentials quantum vibrations in classical bath. The approach is based on an adiabatic separation between high-frequency vibrational modes of the solute and lower frequency motion solvent, first-order perturbation theory description dependence energies bath configuration. simplest realization method, delocalized probability density mode approximated by sum two δ functions, with positions weights chosen to...

An electron wave packet tunneling through a barrier has transmission (or ``group delay'') time ${\ensuremath{\tau}}_{g}$ that, for rectangular barrier, is commonly held to become independent of the width $L$ as increases (the McColl-Hartman effect). In present study, it shown that first, effect dependent upon Gamow factor $\ensuremath{\theta}(k)$ vanishes, and only when large; second, triangular model field emission, although can be large small field, vanishes energy matches height.

Electron emission into a nanogap is not instantaneous, which presents difficulty in simulating ultra-fast behavior using particle models. A method of approximating the transmission and reflection delay (TARD) times wave packet interacting with barriers described by delta function, metal–insulator–metal (MIM, rectangular) barrier, Fowler Nordheim (FN, triangular) barrier given has application to simulation. It based on superposition finite number exact basis states obtained from Schrödinger’s...

In this paper, we introduce the theoretical framework underlying our proposed methodology of verification and validation (V&V) for quantum mechanical emission models using analogous macroscopic electromagnetic systems. We derive correspondence between mechanics electromagnetism transfer matrix approach describe analog that will be used to anchor atomistic tunneling simulations. Finally, illustrate by comparing systems some simple, analytically soluble examples outline future V&V work...

The analytic Wigner function for a single well with infinite walls is extended to the configuration where half of raised and weighting wave functions in accordance thermal Fermi-Dirac distribution. This requires method determining energy eigenstates particularly near height higher half-well. methods provide means constructing accurate trajectories that can be used model tunneling times. fidelity trajectory assessed respect absorption quanta related changes within allowable eigenstates.

Carbon nanotubes (CNTs) were successfully synthesized using industrial waste gases by chemical vapor deposition inside vertically oriented nanopores of insulating membranes. Importantly, the products from Fischer–Tropsch synthesis used as carbon source rather than typical purified sources, and this recycling is important for sustainability our environment. Specifically in work, vertical CNT arrays achieved nickel (Ni) magnetic nanowires (MNWs) catalysts that prepared template electrochemical...

The analytic nature of the transmission coefficient for a δ-function barrier makes it useful tool to examine variety technologically important applications, such as photoemission from semiconductors with an alkali coating, examination tunneling times wave packets incident on barrier, and parameterizing through narrow normal-superconducting point contact. model inside confining well is extended finite height width rectangular (a delta-function sequence). Methods exactly evaluate eigenstates...

The transmission coefficient for a 6-function barrier is convenient model many technologically important applications relying on photoemission, simulations of wave packets, or modeling the narrow normal- superconducting point contact. We examine an extension to treat instead function sequence (a rectangular that approaches behavior in limit vanishing width). It shown how eigenstates converge eigenstates, but more importantly, even and odd parity states depart from limiting case. exact enable...