www.nature.com/scientificreports OPEN received: 13 June 2016 accepted: 19 August 2016 Published: 09 September 2016 Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion- Corrected TAO-DFT Study Sonai Seenithurai1 & Jeng-Da Chai1,2 Due to the ...
properties by air plasma treatment Bandna Bharti1, Santosh Kumar2, Heung-No Lee3 & Rajesh Kumar1 This is the first time we report that simply air plasma treatment can also enhances the optical absorbance and absorption region of titanium oxide (TiO2) films, while keeping them ...
Since the signal is finite in time, the infinite borders of the integrals can be replaced by finite ones, and the integral symbol can be replaced by a sum. So the DFT is defined as: And the inverse as: This looks already much more programmable on a computer, to program the FT, you ...
343 nm from flow rates of 200 ml/min and 425 nm from flow rates of 400 ml/min.Young's modulus was found to rely strongly on the diameters of the Si3N4 NWs, decreasing from approximately 526.0 GPa to 321.9 GPa; as the diameters increased from 360 nm to 960 nm....
Methods In this paper the ab-initio density functional theory (DFT) calculation is used to investigate the material's elec- tronic and structural properties30. The calculation is carried out by using the projector-augmented-wave pseudo potential method31 with a plane wave basis set and the ...
materials Article Influence of Water Solute Exposure on the Chemical Evolution and Rheological Properties of Asphalt Ling Pang, Xuemei Zhang, Shaopeng Wu, Yong Ye * and Yuanyuan Li State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070, China; ling...
agriculture Article Effect of Physical Properties of an Emulsion Pesticide on the Atomisation Process and the Spatial Distribution of Droplet Size Wanting Yang 1,2, Weidong Jia 1,2,*, Mingxiong Ou 1,2, Wei Zhong 1,2, Li Jiang 2 and Xiaowen Wang 2 1 High-Tech Key Laboratory of ...
materials Article Solvothermal Synthesis, Structural Characterization and Optical Properties of Pr-Doped CeO2 and Their Degradation for Acid Orange 7 Yaohui Xu 1 , Pingkeng Wu 2, Mingjin Wu 1, Yuehe Gu 1, Hongguang Yu 1 and Zhao Ding 3,* 1 Laboratory for Functional Materials, School of New...
2. Results and Discussion The electronic structures of quadruple-decker metal phthalocyanines at the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of Sc3(Pc)4, Y3(Pc)4, and La3(Pc)4 were calculated by density functional theory (DFT) with hybrid ...
Article Tensile Properties, Fracture Mechanics Properties and Toughening Mechanisms of Epoxy Systems Modified with Soft Block Copolymers, Rigid TiO2 Nanoparticles and Their Hybrids Ankur Bajpai *,† , Arun Kumar Alapati, Andreas Klingler and Bernd Wetzel Institut für Verbundwerkstoffe GmbH (IVW), ...