Computational modelling of inorganic solids
EA Moore - Annual Reports Section" A"(Inorganic Chemistry), 2008 - pubs.rsc.org
This report covers papers published in the period 2005–2007 on the application of
computational modelling to solids. The main areas of application chosen for review are …
computational modelling to solids. The main areas of application chosen for review are …
Adsorption of water molecules inside a Au nanotube: a molecular dynamics study
MH Weng, WJ Lee, SP Ju, CH Chao… - The Journal of …, 2008 - pubs.aip.org
A molecular dynamics simulation of water molecules through a Au nanotube with a diameter
of 20 Å at bulk densities 0.8, 1, and 1.2 g∕ cm 3 has been carried out. The water molecules …
of 20 Å at bulk densities 0.8, 1, and 1.2 g∕ cm 3 has been carried out. The water molecules …
A simple theoretical model for ring and nanotube radial breathing mode
The radial breathing modes (RBMs) of (MgO) n and (BeO) n rings (n= 3–10) were calculated
using the density functional theory at B3LYP/6-31G (d) level. It was found that for large rings …
using the density functional theory at B3LYP/6-31G (d) level. It was found that for large rings …
Effect of polar groups on Raman spectrum of one dimension SiO2 nanowires
C Xu, XF Zhang, L Chen, J Cao - Journal of Molecular Structure …, 2008 - Elsevier
Raman vibration spectra of nanoscaled anhydrous and hydrous (SiO2) n (n= 6–20) of single-
line, double-line and ring conformations have been calculated using the density functional …
line, double-line and ring conformations have been calculated using the density functional …
环和纳米管径向呼吸振动模式的一个简单理论模型
周桃， 徐灿， 张小芳， 程川， 陈亮， 许莹 - 物理化学学报, 2008 - whxb.pku.edu.cn
用密度泛函方法在B3LYP/6 鄄31G (d) 基组下计算了(MgO) n 和(BeO) n 环(n= 3-10)
的径向呼吸振动. 大环的径向呼吸振动频率正比于环直径的倒数, 但键长的变化导致频率偏离了 …
的径向呼吸振动. 大环的径向呼吸振动频率正比于环直径的倒数, 但键长的变化导致频率偏离了 …