The spontaneous and collision-assisted hydrogen-atom abstracting reaction (HA) dynamics of triplet benzil are investigated through the combination of transient absorption spectroscopy with TD-DFT calculations. HA dynamics exhibit a remarkable dependence on the hydrogen donor properties. The effects of the triplet-state hydrogen bonding on the reaction dynamics are illustrated. In particular, it...

Using Molecular Mechanics and Molecular Dynamics methods, we investigated at the atomistic level the topography effects both on physisorption on different crystalline planes of TiO2 anatase and on the competitive adsorption when three different crystallographic faces were simultaneously present in an idealized nanosized crystal interacting with a simple heteroaromatic molecule experimentally us...

In impulsive orbital maneuvers, a large disturbance torque is generated by the thrust vector misalignment from the center of mass (C.M). The purpose of this paper is to reject the mentioned disturbance and stabilize the spacecraft attitude, based on the combination of a one degree of freedom (1DoF) gimbaled-thruster, two reaction wheels (RWs) and spin-stabilization. In this paper, the disturban...

We investigate the reaction dynamics of diffusive molecules with immobile binding partners. The fixed reactants build clusters that are comprised of just a few tens of molecules, which leads to small cluster sizes. These molecules participate in the reaction only if they are activated. The dynamics of activation is mapped to a time-dependent size of an active region within the cluster. We focus...

We consider complex dynamical systems showing metastable behavior, but no local separation of fast and slow time scales. The article raises the question of whether such systems exhibit a low-dimensional manifold supporting its effective dynamics. For answering this question, we aim at finding nonlinear coordinates, called reaction coordinates, such that the projection of the dynamics onto these...

The photoisomerization reaction dynamics of a retinal chromophore in the visual receptor rhodopsin was investigated by means of hybrid quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations. The photoisomerization reaction of retinal constitutes the primary step of vision and is known as one of the fastest reactions in nature. To elucidate the molecular mechanism of...

The theory of reaction-diffusion waves begins in the 1930s with the works in population dynamics, combustion theory and chemical kinetics. At the present time, it is a well developed area of research which includes qualitative properties of travelling waves for the scalar reaction-diffusion equation and for system of equations, complex nonlinear dynamics, numerous applications in physics, chemi...