Quantum mechanical calculations of different energies components of 1,10-phenanthroline in ground state were carried out by DFT method , in isolated state and in various solvents to study the effects of solvents on various energy components . The solvation energy, chemical potential, hardness, electrophilicity of 1,10-phenanthroline were calculated with the help of computed HOMO-LUMO gap of 1,1...

Molecular pincers or tweezers are designed to hold and release the target molecule. Potential applications involve drug distribution in medicine, environment technologies, or microindustrial techniques. Typically, the binding is dominated by van der Waals forces. Modeling of such complexes can significantly enhance their design; yet obtaining accurate complexation energies by theory is difficul...

Quantum mechanical calculations of different energies components of 1,10-phenanthroline in ground state were carried out by DFT method , in isolated state and in various solvents to study the effects of solvents on various energy components and global properties. The solvation energy, chemical potential, hardness, electrophilicity of 1,10-phenanthroline were calculated with the help of computed...

By taking advantage of the laws of physics it is possible to revolutionize the way we communicate (transmit), process or even store information. It is now known that quantum computers, or computers built from quantum mechanical elements, provide new resources to solve certain problems and perform certain tasks more efficiently than today’s conventional computers. However, on the road to a compl...

Geometric Algebra makes it possible to formulate simple spinor equations of motion for classical particles and rigid bodies. In the Newtonian case, these equations have proven their value by simplifying orbital computations. The relativistic case is not so well known, but it has new and surprising features worth exploiting, including close connections to quantum mechanical equations. The curren...

We present an embedded cluster model to treat one-dimensional nanostructures, using a hybrid quantum mechanical/molecular mechanical (QM/MM) approach. A segment of the nanowire (circa 50 atoms) is treated at a QM level of theory, using density functional theory (DFT) with a hybrid exchange-correlation functional. This segment is then embedded in a further length of wire, treated at an MM level ...

A genuinely three-dimensional system, viz. the hyperbolic four-sphere scattering system, is investigated with classical, semiclassical, and quantum mechanical methods at various center-to-center separations of the spheres. The efficiency and scaling properties of the computations are discussed by comparisons to the two-dimensional three-disk system. While in systems with few degrees of freedom ...

In this study, we shed light on the initial addition of hydroxyl radicals (HO˙) to multiple carboxylated and hydroxylated benzene compounds in aqueous-phase advanced oxidation processes (AOPs). We analyze the experimentally measured transient spectra near neutral pH using quantum mechanical-based time-dependent density functional theory (TD-DFT). The ab initio DFT method was first used to find ...

Following the publication of the classical work by Birkhoff and von Neumann [1], the correspondence between the logic of quantum mechanics and non-Boolean logics has attracted significant theoretical and practical interest [2]. During the last decades, such an interest was enhanced with the development of quantum information and computation theory [3] and several approaches for the implementati...

The object of the present paper is to study temperature distribution and thermal stresses of a functionally graded thick hollow cylinder with temperature dependent material properties. All the material properties except Poisson’s ratio are assumed to be dependent on temperature. The nonlinear heat conduction with temperature dependent thermal conductivity and specific heat capacity is reduced t...