نتایج جستجو برای: surface energies

تعداد نتایج: 681263  

Journal: :Journal of Molecular Modeling 2021

Isocyanide-nitrile rearrangement has long been a continuing and interesting topic. A series of nitriles isocyanides with the substituents R = -AlH2, -BeH, -BH2, -C≡CH, -CF3, -CH3, -Cl, -C≡N, -COOH, -F, -H, Li, -MgH, -Na, -NH2, -NO2, -OH, -PH2, -SH, -SiH3, -CH CH2 were investigated systematically based on full optimization at B3LYP-D3(BJ)/def2-QZVP level, isomerization energies from R–C≡N to:C N...

Adsorption of CO2 on the surface of Single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (SWCNTs) were studied through using density functional theory (DFT) calculations. Optimizations of geometric were performed at the B3PW91 level of 6-311++G** method standard basis set using GAUSSIAN 03 package of program [1]. Structural models were optimized and adsorption energies, band gap, charge...

Adsorption of CO2 on the surface of Single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (SWCNTs) were studied through using density functional theory (DFT) calculations. Optimizations of geometric were performed at the B3PW91 level of 6-311++G** method standard basis set using GAUSSIAN 03 package of program [1]. Structural models were optimized and adsorption energies, band gap, charge...

Solar energy is receiving lots of attention because it is one of the cleanest, cheapest and most available energies in the world.but solar radiation in different parts is changing, thus, identifying appropriate locations for implementation of solar energy is necessary. Accordingly the aim of this study was to analyze the potential of solar radiation and land surface temperature on the Loot dese...

Journal: :Proceedings of the Royal Society of Edinburgh: Section A Mathematics 2017

Journal: :ESAIM: Mathematical Modelling and Numerical Analysis 2011

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