Block deformation analysis: Density matrix blocks as intramolecular deformation density

Block deformation analysis as deformation density of atomic orbitals is introduced to analyze intramolecular interactions. In this respect, density matrix blocks in terms of natural atomic orbitals are employed to find interacting and noninteracting multicenter subsystem and extract the corresponding deformation density. Eigenanalysis of this deformation density is performed to result eigenvalues and eigenorbitals as displaced charge due to the intramolecular interaction and orbital space responsible for charge reorganization, respectively, that possesses advantages of other methods, simultaneously. It is applied to several small molecules, different types of carbon allotropes including zero-, one-, and two-dimensional nanostructures, and challenging systems such as ortho-hydrogen atoms in planar biphenyl. Results highly correlate with delocalization and Wiberg bond indices and show that eigenvalues of block deformation analysis deserved to be considered as bonding index.     

Toxic CO detection by Li-encapsulated fullerene-like BeO

Structural Chemistry - We report adsorption energies, structures, energy gap (E g), charge transfer, and electronic properties of carbon monoxide (CO) on primary, cation Li-, Li-, and two...     

Community-aware single-copy content forwarding in Mobile Social Network

Wireless Networks - One of the most challenging issues in Mobile Social Networks (MSNs) is to design a messages forwarding method that achieves high delivery and low communication overhead....     

Intelligent and hierarchical message delivery mechanism in vehicular delay tolerant networks

Telecommunication Systems - Vehicular delay tolerant networks (VDTNs) present an efficient platform for delivering delay tolerant contents in vehicular networks by utilizing vehicle to vehicle or...