In this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. Theinteraction energy of the oxygen atom to a CNT is calculated. The effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...

It is often necessary to estimate the response of a camera under given lighting conditions, or perhaps to estimate lighting requirements for a particular camera. To assist with these calculations a number of examples are given below for common problems. It should be recognized that very accurate calculations are difficult; it is often better to start with a simple estimate and then fine tune th...

well-defined crystalline pbse nanocubes and nanospheres have been synthesized through a simple hydrothermal method by using pb2+- edta and pb2+- oleylamine complexes at 180°c for different reaction times. composition and morphology of the samples have been characterized by means of xrd and sem. gradual release process of pb2+ from pb2+-edta and pb2+-oleylamine complexes can adjust the growth ra...

A common approach to parallelizing simulated annealing to generate several perturbations to the current solution simultaneously, requiring synchronization to guarantee correct evaluation of the cost function. The cost of this synchronization may be reduced by allowing inaccuracies in the cost calculations. We provide a framework for understanding the theoretical implications of this approach ba...

Free energy calculations based on molecular dynamics (MD) simulations have seen a tremendous growth in the last decade. However, it is still difficult and tedious to set them up in an automated manner, as the majority of the present-day MD simulation packages lack that functionality. Relative free energy calculations are a particular challenge for several reasons, including the problem of findi...

Dissociation photoionization of molecules is a common photochemical process upon excitation of vacuum ultraviolet and has played a crucial part in ion chemistry in the atmosphere. Important information as ionic structures, ionization mechanisms and energetic for ions, molecules and radicals have been explored with various photoionization methods and theoretical calculations. In this report, we ...