Using ab initio density-functional calculations, we examine possible exchange mechanisms between an interstitial hydrogen atom and a deeply bound H at a silicon-hydrogen bond. We determine a low-energy pathway for exchange, which involves an intermediate, metastable [SiH2 complex with both hydrogen atoms strongly bound to the silicon atom. The energy barrier for the exchange process is Eex,0.2 ...

With recent economic, political, and social events worldwide, reliability in the energy sector is growing more valuable, and the surrounding issues are gaining visibility. Increasingly, concerns about energy supply security (and climate change) have led to proposals to shift away from oil dependence to wide use of alternative transportation fuels, such as biofuels or hydrogen. Hydrogen is of pa...

Climate change is evolving as the major concern of erratic weather conditions for example heavy rains, drought floods, landslides, soil erosion, tsunami, and extreme cold warm weather, which severely impact livelihoods mankind. Attaining substance by reducing carbon pollution other greenhouse gases best way to control climate change. Considering suitable climate, habitat variation, their advers...

the conformational analysis of the organic compounds specially the biologically active natural products has attracted the consideration of different research groups. therefore, in the present study the mp2/6-311+g(d,p)//b3lyp/6-311+g(d,p) level of theory was used to study the conformations of dapdiamide d. the identity of interactions in selected conformers was studied using atom in molecule ap...