Density functional theory study on the interaction of chitosan monomer with TiO2, SiO2 and carbon nanotubes
In the present work, theoretical studies based on density functional theory (DFT) have
performed to comprehend the interaction between the Chitosan (CS) monomer and three …
performed to comprehend the interaction between the Chitosan (CS) monomer and three …
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 …
pH sensitive silica nanotubes as rationally designed vehicles for NSAIDs delivery
A novel pH-sensitive drug delivery system based on functionalized silica nanotubes was
developed for the incorporation of non-steroidal anti-inflammatory drugs (NSAIDs), aimed at …
developed for the incorporation of non-steroidal anti-inflammatory drugs (NSAIDs), aimed at …
Si0_2 纳米线中拉曼光谱的理论研究
曹娟， 张兆慧， 徐灿 - 2011 - ir.lzu.edu.cn
摘要运用密度泛函理论, 在6-31G (d) 基组水平上, 对二元环组成的SiO_2 单链,
双链纳米线进行几何优化, 并对其拉曼振动频率进行计算. 结果发现, 在两种链状结构的拉曼光谱 …
双链纳米线进行几何优化, 并对其拉曼振动频率进行计算. 结果发现, 在两种链状结构的拉曼光谱 …
Unexpected Photocatalytic Activity of Simple and Platinum Modified Tubular SiO2 for the Oxidation of Oxalic Acid to CO2
C Anastasescu, M Zaharescu, I Balint - Catalysis letters, 2009 - Springer
The photocatalytic mineralization of oxalic acid over SiO 2-based materials was investigated
in the 200–800 nm range. The photocatalytic activity was found to be strongly related to the …
in the 200–800 nm range. The photocatalytic activity was found to be strongly related to the …
[PDF][PDF] 低聚壳聚糖几何结构和物理化学属性的理论研究
李鑫， 张梁， 羊梦诗， 储修祥， 徐灿， 陈亮， 王悦悦 - 物理学报, 2014 - wulixb.iphy.ac.cn
运用密度泛函B3LYP/6-31G+(d) 方法对gg 构象的低聚壳聚糖进行了结构优化,
频率计算和电子结构, 并用更高精度的WB97XD/6-311+ G (d, p) 方法计算了平均结合能及零点 …
频率计算和电子结构, 并用更高精度的WB97XD/6-311+ G (d, p) 方法计算了平均结合能及零点 …
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 …
[PDF][PDF] 11 兰州大学磁学与磁性材料教育部重点实验室, 甘肃兰州730000 21 兰州大学物理科学与技术学院, 甘肃兰州730000 31 靖远煤业公司第四中学, 甘肃白银730913
曹娟， 徐灿， 朱莉芳， 王喜民 - researchgate.net
摘要运用密度泛函理论, 在6231G (d) 基组水平上, 计算了纳米尺度的(SiO2) nO2 H4 链状, 环状,
笼状三种不同构型的红外振动光谱. 对准一维的链状和环状结构, 红外振动较强峰的频率随着 …
笼状三种不同构型的红外振动光谱. 对准一维的链状和环状结构, 红外振动较强峰的频率随着 …