density functional (dft) calculations at m05-2x/aug-cc-pvdz level were used to analyze the interactions between dimethyl sulfoxide (dmso) dimers. the structures obtained have been analyzed with the atoms in molecules (aims) and natural bond orbital (nbo) methodologies. four minima were located on the potential energy surface of the dimers. three types of interactions are observed, ch•••o, ch•••...

we have studied the phase transitions in atomic clusters by molecular dynamics simulation, assuming lennard-jones interatomic pair potential. calculations are performed by dap parallel computer. the results are analyzed by simulating their orientational distribution plots (dot-plot), and neutron diffraction patterns. it is shown that all the main features of the bulk phase transitions are essen...

the density functional theory (dft) and the natural bond orbital (nbo) calculations basedmethod b3lyp/6-31g were carried out to study the interaction of dopamine with carbon nanotube.the nanotube used in this study, includes 60 c atoms (6, 6) type. relative and formation energies ofcompounds, muliken charges, occupancy, the highest occupied molecular orbital (homo) and thelowest unoccupied mole...

an analytical equation of state is applied to calculate the thermodynamic properties for argon. theequation of state is that of song and mason. it is based on a statistical-mechanical perturbation theory ofhard convex bodies and can be written as fifth-order polynomial in the density. there exist three temperaturedependentparameters: the second virial coefficient, an effective molecular volume,...

The static and dynamic structure of liquid lithium (470 K) in a computer experiment were investigated using a new type of interaction: the pair potential is constructed from an ab initio molecular dynamics method which makes the effective interionic potential self-consistent with the radial distribution functions on the basis of the quantd hypemetted-chain theory. Comparisons of the new calcula...

Using the Gaussian 2003 software and MP2 /6 – 311+ G method for the C2H4 : O2, CO:Cl2 andCO2:CO2 pairs and MP2/6-311++G** method for the CO2:H2O pair and B3lyp/6-31G methodfor the O2:O2 pair the optimized interaction energies between two considered pair molecules ofstudied gases(C2H4:O2, CO:Cl2, CO2:H2O, O2:O2 and CO2:CO2 pairs) as a function of thedistances between the centers of two considere...

Density functional (DFT) calculations at M05-2x/aug-cc-pVDZ level were used to analyze the interactions between dimethyl sulfoxide (DMSO) dimers. The structures obtained have been analyzed with the Atoms in Molecules (AIMs) and Natural Bond Orbital (NBO) methodologies. Four minima were located on the potential energy surface of the dimers. Three types of interactions are observed, CH•••O, CH•••...

Let G be a (p,q) graph. An injective map f : E(G) → {±1,±2,...,±q} is said to be an edge pair sum labeling if the induced vertex function f*: V (G) → Z - {0} defined by f*(v) = ΣP∈Ev f (e) is one-one where Ev denotes the set of edges in G that are incident with a vertex v and f*(V (G)) is either of the form {±k1,±k2,...,±kp/2} or {±k1,±k2,...,±k(p-1)/2} U {±k(p+1)/2} according as p is even or o...