다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

Theoretical studies of SiC van der Waals heterostructures as anodes of Li-ion batteries

A First-Principles evaluation on the interaction of 1,3,4-Oxadiazole with pristine and B-, Al-, Ga-doped C60 fullerenes

This study focused on the theoretical viability of Ngn@C24N24 (Ng = Ne, Ar, Kr, Xe, and Rn; n = 1, 2) complexes using density functional theory at the computational level of ωB97X-D/def2-TZVP. Thermodynamic and kinetic stabilities of these complexes have been evaluated by calculating the interaction energy of Ng atoms encapsulated C24N24 cage ( Δ E i n t ), and the corresponding dissociation energy barrier ( Δ G ‡ ) , respectively. The obtained results predict that although these complexes are thermodynamically unstable compared to their dissociation into free Ng atoms and the bare C24N24 cage, but once formed, they are protected by the activation energy barrier of the corresponding dissociation process. Furthermore, natural population analysis (NPA) and topological analysis of the electron density have been employed to investigate the nature of Ng-Ng and Ng-cage interactions. The results demonstrate that these interactions are highly significant compared to similar cases in the free state; and the amounts of energy of the interaction gradually increases as the Ng atom becomes heavier. Surprisingly in the Kr2@C24N24 complex the Kr-Kr bond is somewhat covalent in nature relative to non-bonded interaction in Kr2 free dimer.

Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study

A density functional theory investigation on 1H-4-germapyridine-4-ylidene & the unsaturated heterocyclic substituted ones

In this research, the performance of single-walled carbon nanotube (SWCN) as a sensor and nanocarrier for procarbazine (PC) was investigated by infra-red (IR), natural bond orbital (NBO), frontier molecular orbital (FMO) computations. All of the computations were done using the density functional theory method in the B3LYP/6-31G (d) level of theory The calculated negative values of adsorption energy, enthalpy changes, Gibbs free energy changes showed the PC interaction with SWCN is exothermic, spontaneous and experimentally possible. The increasing of specific heat capacity (CV) of SWCN after adsorption of PC showed the thermal conductivity improved during the interaction process and this nanostructure is an excellent sensing material for the detection of PC. The NBO results demonstrate in all of the evaluated conformers a chemical bond with SP3 hybridization is formed between the medicine and SWCN. The great values of thermodynamic constants showed the adsorption process is irreversible and SWCN is not a suitable nanocarrier for delivery of PC. The density of states (DOS) spectrums showed the bandgap of SWCN decreased sharply after the adsorption of PC and this nanomaterial can be used as a sensor for electrochemical detection of PC.

http://www.chemrevlett.com/article_110451_49342887bf8362fd500ac17cd0d35c46.pdf

Behnam Farhang Rik

Papers

Procarbazine adsorption on the surface of single walled carbon nanotube: DFT studies