Methane mono-oxygenase (MMO) and deoxyhemerythrin (DHr) are examples of di-iron enzymes that catalyze the dissociative and non-dissociative binding of molecular oxygen. To mimic the MMO active site with a finite cluster, we chose to study the binuclear heptapodate coordinated iron(III)-complexes of N,N,N′,N′-tetrakis(2-benzimidazolylmethyl)-2-hydroxy-1,3diamino-propane (HPTB) and N,N,N′,N′-tetr...

Quantum mechanic~ without the collapse postulate, the ~ theory, wa.~ proposed by Alben (1992) as a way of understanding Everett's relative-state fonnulation of quantum mechanics. The basic idea is to try to account for an observer's beliefs by appealing to a type of illusion predicted by the bare dteory. This paper respond~ to some recent objections to the bare thet)ry by providing a more detai...

We investigate chaotic scattering in a family of two dimensional Hamil-tonian systems. The potential in which a point particle scatters consists of a superposition of a nite number of central force potentials. Each central force potential is either attracting without any singularity, or attracting at long distances with a repelling singularity in the center motivated by potentials used in molec...

The last decade has seen rapid expansion and development in the field of density functional theory (DFT) simulation on the complex chemical processes that occur at surfaces and interfaces. The understanding of the phenomena in surface science and heterogeneous catalysis has benefited tremendously from these quantum mechanic calculations. This article reviews current progress in the theory of re...

It is often incorrectly assumed that the number of microstates Ω(E, V, N, ...) available to an isolated system can have arbitrary dependence on the extensive variables E, V, N, ... However, this is not the case for systems which can, in principle, reach thermodynamic equilibrium since restrictions arise from the underlying equilibrium statistical mechanic axioms of independence and a priori equ...

We consider resonant tunneling of electromagnetic waves through an optical barrier formed by dielectric layers with the frequency dispersion of their dielectric permiability. The frequency region between lower and upper polariton branches in these materials presents a stop band for electromagnetic waves. We show that resonance tunneling through this kind of barriers is qualitatevely different f...

Abstract. We will derive a rigorous real time propagator for the Non-relativistic Quantum Mechanic L transition probability amplitude and for the Non-relativistic wave function. The propagator will be explicitly given in terms of the time evolution operator. The derivation will be for all self-adjoint nonvector potential Hamiltonians. For systems with potential that carries at most a finite num...

Platelet activation is a precursor for blood clotting, which plays leading roles in many vascular complications and causes of death. Platelets can be activated by chemical or mechanical stimuli. Mechanically, platelet activation has been shown to be a function of elevated shear stress and exposure time. These contributions can be combined by considering the cumulative stress or strain on a plat...

The sound propagation mechanisms inside dense granular matter are challenging the attempts to describe it because of the discrete nature of the material. Phenomena like dissipation, scattering, and dispersion are hard to predict based on the material state and/or properties and vice-versa. We propose here a simulation method using dynamic discrete elements in order to get more insight in this p...