Oxaliplatinium is an anticancer drug, used in chemotherapy. To investigate the oxaliplatinium structure based on frontier orbital analysis, thermodynamic analysis and natural bond orbital (NBO) theory is the main objective of the present research. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO charges, the values of electric dipole moment (µ) of ...

topological analysis has been performed on the total electron density of the two forms of ozonemolecule,c2v and d3h ,to investigate the nature of chemical bonds ,molecular structure , atomiccharges and electrical properties. while these concepts have been completely discussed usingclassical models the emphasize in this work is based on quantum theory of atoms in molecules(qtaim). because the d3...

in this paper we have solved analytically the schrödinger equation for a microscopic particle in a one-dimensional box with two infinite walls, which the potential function inside it, has a linear form. based on the solutions of this special quantum mechanical system, we have shown that as the quantum number approaches infinity the expectation values of microscopic particle position and square ...

We present an improved quantum mechanical (QM) and molecular mechanical (MM) coupling method for the study of metallic systems. The improved method is based on the earlier work of Choly et al (2005 Phys. Rev. B 71 094101). In this approach, quantum mechanical treatment is spatially confined to a small region, surrounded by a larger molecular mechanical region. This approach is particularly usef...

Recently a study of the first superposed mechanical quantum object (“machine”) visible to the naked eye was published [1]. However, as we show, it turns out that if the object would actually be observed, i.e. would interact with an optical photon, the quantum behavior should vanish. This, the actual observation, has long been suspected in many interpretations of quantum mechanics to be what mak...

Studying mechanical resonators via radiation pressure offers a rich avenue for the exploration of quantum mechanical behavior in a macroscopic regime. However, quantum state preparation and especially quantum state reconstruction of mechanical oscillators remains a significant challenge. Here we propose a scheme to realize quantum state tomography, squeezing, and state purification of a mechani...

Quantum functions are functions that are defined in terms of quantum mechanical computation. Besides quantum computable functions, we study quantum probability functions, which compute the acceptance probability of quantum computation. We also investigate quantum gap functions, which compute the gap between acceptance and rejection probabilities of quantum computation.