the structural stabilities, geometry and electronic properties of c24 and some its heterofullerenederivatives are compared at the b3lyp/6-311-efg**//b3lyp/6-31+g* level of theory. vibrationalfrequency calculations show that all the systems are true minima. the calculated binding energies ofheterofullerenes show c24 as the, most stable fullerenes by 9.03ev/atom. while decreasing bindingenergy in...

As the gap between the speed of networks and processor cores increases, the software alone will not be able to handle all incoming data without additional assistance from the hardware. The network interface controllers (NICs) evolve and add supporting features which could help the system increase its scalability with respect to incoming packets, provide Quality of Service (QoS) guarantees and r...

Crayfish are charismatic creatures of high interest to humans, among others playing key roles in freshwater ecosystems. Considering the significance of indigenous crayfish species (ICS) as well as the risks posed by non-indigenous crayfish species (NICS) that may dissemite a crayfish plague pathogen Aphanomyces astaci, astacological research has advanced particularly in Europe. In this context,...

NICS methodology has been applied to study the change in aromaticity in several aromatic rings (benzene, pyrrol, triazine, hexafluorobenzene) on complexation with several ions (Li, Na, K. F, Cl). For this purpose all the isolated and complexed rings have been optimized at the MP2/6-31++G(d,p) level of theory. Using GIAO method to calculate NICS values, the change in aromaticity on complexation ...

Nowadays, servers are popularly virtualized and highly consolidated, requiring much more network capacity than ever before. While scaling up the capacity of the network interface controllers (NICs) is inarguably important, we focus on the alternative and explore how to scale out the network capacity by aggregating multiple NICs. In this paper, we discuss the various requirements and problems of...

In this contribution, we have evaluated the (anti)aromatic character of thirty-four different borole compounds in their neutral and reduced states based on two aromaticity indices, namely nucleus-independent chemical shift (NICS) and multicenter indices (MCI), calculated at the PBE0/6-31+G(d,p) level of theory. Both indices corroborate the notion that neutral borole compounds are antiaromatic a...

Substitution of two or four carbon atoms by nitrogen in the corannulene molecule as a carbon nanostructure was done and the obtained structures were optimized at MP2/6-31G(d) level of theory. Calculations of the nucleus-independent chemical shift (NICS) were performed to analyze the aromaticity of the corannulene rings and its derivatives upon doping with N at B3LYP/6-31G(d) level of theory. Re...

In view of the fact that the phosphorus atom in its low co-ordination state (coordination numbers 1 and 2) has been termed as the carbon copy, there have been attempts to investigate, theoretically as well as experimentally, the effect of the exchange(s) of CH- moiety with phosphorus atom(s) (CH/P) on the structural and other aspects of the classical carbocyclic and heterocyclic systems. Tropyl...