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Accurate Calculations of Molecular Properties with Explicitly Correlated Methods

Jinmei Zhang2014-08-13VTechWorks (Virginia Tech)

Conventional correlation methods suffer from the slow convergence of electron correlation energies with respect to the size of orbital expansions. This problem is due to the fact that orbital products alone cannot describe the behavior of the exact wave function at short inter-electronic distances. Explicitly correlat…

Inorganic and Organometallic ChemistryAdvanced Physical and Chemical Molecular InteractionsChemical and Physical Properties of Materials

Dependence of ZnO Morphology on Zn2+ Concentration

Ahmad S. Alshammari、Abdulaziz Bagabas、A. Y. Azahrani 等 5 位作者2014-08-13Electronic Sumy State University Institutional Repository (Sumy State University)

We have succeeded in controlling the morphology of Wulfingite Zn(OH)2 and Wurtzite ZnO at room temperature without using any template or surface ligand through the alteration of zinc ion molarity and the use of the moderately strong cylcohexylamine Brønsted base as a precipitating agent. The morphology was examined by…

ZnO doping and properties

Hypertherme intraperitoneale Chemotherapie – Monoklonale Antikörper: erhöhte Komplikationsrate?

Jens Sperlin2014-08-13Zentralblatt für Chirurgie - Zeitschrift für Allgemeine Viszeral- Thorax- und Gefäßchirurgie

Corrected by: Erratum Zentralbl Chir 2014; 139(05): 477-477 DOI: 10.1055/s-0034-1395259 Zunehmend werden Patienten mit peritoneal-metastasierten kolorektalen Karzinomen einer zytoreduktiven Chirurgie mit hyperthermer intraperitonealer Chemotherapie (HIPEC) unterzogen. Viele dieser Patienten sind mit monoklonalen Antik…

Nanoparticle-Based Drug DeliveryIntraperitoneal and Appendiceal MalignanciesNeuroblastoma Research and Treatments

Stemming Hair Loss

Mark V. Dahl2014-08-13Journal watch

As many of us age, the density of our scalp hair decreases. Some of us even become beautifully bald. What age-related changes contribute to hair loss?

Textile materials and evaluations

Promoted Platinum Catalytic Activity and Thermal Stability with Nano-Scale Cobalt Oxide Coating via Atomic Layer Deposition

Kun Cao、Huang Bin、Yihang Zhang 等 6 位作者2014-08-13ECS Transactions

Ultra-thin cobalt oxide has been deposited on the Pt nanoparticles to enhance the metal nanoparticles thermal stability. The thickness of protective Co3O4 coating layer can be accurately controlled around 1nm via atomic layer deposition. The Pt catalytic activity towards CO oxidation has been investigated in a micro f…

Electrocatalysts for Energy ConversionCatalytic Processes in Materials ScienceSemiconductor materials and devices

Thermodynamic Consistencies and Anomalies among End-Member Silicate Garnets

Leslie Glasser2014-08-13Inorganic Chemistry

Materials with the garnet crystal structure include silicate minerals of importance both in geology, on account of their use in geothermobarometry, and industrially as abrasives. As a consequence of the former, there is considerable published thermodynamic information concerning them. We here examine this thermodynami…

Geological and Geochemical AnalysisHigh-pressure geophysics and materialsGlass properties and applications

Composite elements of basalt fibre rods and low grade glulam

Gary M. Raftery、F. E. Kelly2014-08-13ResearchSpace (University of Auckland)

In recent years, increased focus has been placed on the development of timber as a natural renewable construction material. However, there exists significant potential for the development of environmentally friendly engineered structural elements by combining timber based products with other natural materials. Basalt…

Wood Treatment and PropertiesNatural Fiber Reinforced CompositesBamboo properties and applications

CRAN release 1.5

Karthik Ram、Scott Chamberlain、Kirill Müller2014-08-13Zenodo (CERN European Organization for Nuclear Research)

Fixed bug with ee_sources() (issue #66) Fixed bug in ee_sensor_agg(). Measurements are typecast correctly. Added support to exclude fields using the exclude argument in `ee_observations(). Seperate fields by commas. Similarly you can request additional fields using the extra argument

Diverse Scientific and Economic StudiesEngineering and Material Science ResearchIntegrated Circuits and Semiconductor Failure Analysis

SO3H-MCM-41对丙烯酸和异丁烯加成反应的催化性能

Feng Zhou、汤吉海、陈献 等 6 位作者2014-08-13OpenAlex

采用一步水热共缩合法制备了表面磺酸嫁接的介孔分子筛SO3H-MCM-41,采用XRD、N2吸附-脱附、红外吸收光谱、吡啶吸附红外光谱、酸碱滴定等手段对其物理化学性质进行了表征,考察了SO3H-MCM-41对丙烯酸与异丁烯直接加成反应合成丙烯酸叔丁酯的催化性能,在n(i-Butene)/n(Acrylic acid)=1时,探讨了催化剂制备条件n(Sulfonic acid)/n(Silica),丙烯酸与异丁烯加成反应条件m(t-Butanol)/m(Acrylic acid)、m(Catalyst)/m(Acrylic acid)和反应温度对反应转化率及产物选择性的影响。结果表明,SO3H-MCM-41表面成功嫁接了磺酸基团,嫁接…

Mesoporous Materials and CatalysisPolyoxometalates: Synthesis and ApplicationsChemical Synthesis and Reactions

Doping Strategies of Bi (Ti0.5Ni0.5)O3 for Increased Performance in BiFeO3

Zheng Zheng、Jian Li、Zi Peng Chen 等 4 位作者2014-08-13Advanced materials research

Investigation of crystal structure, dielectric, magnetic and local ferroelectric properties of the diamagnetically substituted (1-x)BiFeO3-xBi (Ti0.5Ni0.5)O3 solid solutions samples have been carried out. The solid solutions have been found to possess a rhombohedrally distorted perovskite structure described by the sp…

Ferroelectric and Piezoelectric MaterialsMultiferroics and related materials

Synthesis, Structure and Photocatalytic Property of [Ni(en)2]{[Ni(en)2]2[Mo8V8O40(VO4)]}[(NH2)2(C2H4)2NH]2·2H2O

Ya Bing Liu、Li Guang Xiao2014-08-13Advanced materials research

A 1-D chain-like POM - based organic-inorganic hybrid compound with the chemical formula of [Ni (en)2]{[Ni (en)2]2[Mo8V8O40(VO4)]}[(NH2)2(C2H4)2NH]2·2H2O (en = ethylenediamine) (1) has been hydrothermally synthesized and structurally characterized by the elemental analysis, and single crystal X-ray diffraction. Compou…

Metal-Organic Frameworks: Synthesis and ApplicationsPolyoxometalates: Synthesis and ApplicationsNanocluster Synthesis and Applications

In Situ Technologies for Structure Determination in the Liquid Phase

C. Mueller2014-08-13TSpace (University of Toronto)

One of the oldest goals across the science is to watch atoms undergo reactions in real time. However, such observations are only meaningful if the object of interest is looked at in its natural environment. For most biological and materials sciences samples, this means in solution phase or dispersed in a liquid. Unfor…

Advanced Electron Microscopy Techniques and ApplicationsElectron and X-Ray Spectroscopy TechniquesCharacterization and Applications of Magnetic Nanoparticles

Methodology for Evaluating Theproperties of Carbon Nano Tubes for Engineering Applications

B. S. Sindu2014-08-13Journal of Nanotechnology and Materials Science

Owing to the superior mechanical properties of Carbon Nanotubes (CNTs), research has been initiated to use this nanomaterial in construction industry. The elastic modulus of CNT is of great importance in order to use CNTs in construction industry.for judicious and effective application of CNT in construction industry…

Carbon Nanotubes in CompositesSmart Materials for ConstructionNanotechnology research and applications

Optimal parameters of electroheating of the implants

Виталий Викторович Гончаров2014-08-13Eastern-European Journal of Enterprise Technologies

The metal foil carriers for the catalysts with internal electroheating were studied in the paper. The samples were synthesized by implanting aluminum ions into a stainless foil and a subsequent impregnation with palladium. An important characteristic for the catalysts is the process temperature. That is why, in this r…

Engineering Technology and MethodologiesMaterial Properties and ApplicationsSurface Treatment and Coatings

Experimental Study of the Effect of Early Strength Admixture on Cement Stabilized Macadam Material

Yun Lian Song、Kai Liu、Min Lin 等 4 位作者2014-08-13Advanced materials research

5% cement was mixed into the cement stabilized macadam base material, then the cement was replaced by SES-I early strength admixture according to the amount of cement (mass ration) which was 0%, 8%, 10%, 12%, 14% and 16%. The unconfined compressive strength Rc of cement stabilized macadam material was tested during di…

Natural Fiber Reinforced CompositesMasonry and Concrete Structural AnalysisTree Root and Stability Studies

An Automatic Control Strategy of Strip Width in Cold Rolling

Ji Lai Yu、Ting Gu、Jianguo Wang2014-08-13Advanced materials research

This paper proposes an automatic control strategy of the strip width in cold rolling process. The prediction model for the exit strip width of each stand is established. In addition to the strip width variation of the incoming hot-rolled material between the measured and the pre-set values, the variations of the rolli…

Microstructure and Mechanical Properties of SteelsMetallurgy and Material FormingMetal Alloys Wear and Properties

NH 4 ) 2 S吸收净化冶炼烟气中SO 2 回收硫资源的方法

王郎郎、王学谦、宁平 等 7 位作者2014-08-13OpenAlex

采用(NH 4 ) 2 S溶液吸收净化高浓度SO 2 烟气,得到(NH 4 ) 2 S 2 O 3 和NH 4 HSO 3 的混合溶液并转移至高压反应釜中,控制反应条件,两种物质发生自氧化还原反应,生成硫磺和(NH 4 ) 2 SO 4 .实验考察了吸收SO 2 过程和自氧化还原过程的影响条件,结果表明:在pH=3~7,SO 2 气体流速300 ml·min -1 ,(NH 4 ) 2 S浓度为0.2~1.2 mol·L -1 ,常温条件下,烟气中二氧化硫的吸收率达到99.8%以上,且无H 2 S生成;在pH=2.5~3.0,温度为130℃条件下,反应进行1 h,硫磺收率达到95%以上,溶液经过蒸发结晶得到(NH 4 ) 2 SO…

Catalytic Processes in Materials ScienceOdor and Emission Control TechnologiesIndustrial Gas Emission Control