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Computational Modeling for Homogeneous and Enzymatic Catalysis: A Knowledge-Base for Designing Efficient Catalysts

Keiji Morokuma、Djamaladdin G. Musaev2008-03-21OpenAlex

"Here, the world's most active and productive computational scientists from academia and industry present established, effective and powerful tools for understanding catalysts. With its broad scope - nitrogen fixation, polymerization, C-H bond activation, oxidations, biocatalysis and much more - this book represents a…

Catalytic Processes in Materials ScienceDNA and Biological ComputingAmmonia Synthesis and Nitrogen Reduction

Quantitative Methods Based on Twisted Nematic Liquid Crystals for Mapping Surfaces Patterned with Bio/Chemical Functionality Relevant to Bioanalytical Assays

Aaron Lowe、Paul J. Bertics、Nicholas L. Abbott2008-03-21Analytical Chemistry

We report methods for the acquisition and analysis of optical images formed by thin films of twisted nematic liquid crystals (LCs) placed into contact with surfaces patterned with bio/chemical functionality relevant to surface-based assays. The methods are simple to implement and are shown to provide easily interprete…

Liquid Crystal Research AdvancementsPhotonic Crystals and ApplicationsNanofabrication and Lithography Techniques

Porous Devices Derived from Co-Continuous Polymer Blends as a Route for Controlled Drug Release

Pouneh Salehi、Pierre Sarazin、Basil D. Favis2008-03-21Biomacromolecules

In this study we examine the release profile of bovine serum albumin (BSA) from a porous polymer matrix derived from a co-continuous polymer blend. The porosity is generated through the selective extraction of one of the continuous phases. This is the first study to examine the approach of using morphologically tailor…

Polymer Surface Interaction StudiesBotulinum Toxin and Related Neurological DisordersPickering emulsions and particle stabilization

Image fidelity for single-layer and multi-layer silver superlenses

Ciaran P. Moore、Matthew D. Arnold、Philip J. Bones 等 4 位作者2008-03-21Journal of the Optical Society of America A

In response to increasing interest in the area of subdiffraction-limited near-field imaging, the performance of several different realizable and theoretical superresolving silver-based lenses is simulated for a variety of different input object profiles. A computationally-efficient T-matrix technique is used to model…

Metamaterials and Metasurfaces ApplicationsPlasmonic and Surface Plasmon ResearchNear-Field Optical Microscopy

Preparation and Electrochemical and Optical Properties of Unsymmetrically Substituted Phthalocyanines with One or Two Trithiole Rings and Related Symmetric Derivatives

Takeshi Kimura、Nagisa Kanota、Kenji Matsui 等 11 位作者2008-03-21Inorganic Chemistry

4,5-Bis(benzylthio)-3,6-diethylphthalonitrile (1) was mixed with 4 -t-butylphthalonitrile and then treated with lithium alkoxide in n-hexanol to produce the corresponding unsymmetrically substituted phthalocyanines (2) and (3) with two or four benzylthio groups, respectively. Treatment of phthalocyanine (2) with nicke…

Magnetism in coordination complexesPorphyrin and Phthalocyanine ChemistryOxidative Organic Chemistry Reactions

Corrosion of aluminum in ascorbic, citric and tartaric acids with and without chloride ions

A. Al Mayouf、Layla A. Al Juhaiman、A. Suhaybani2008-03-21Anti-Corrosion Methods and Materials

Purpose This paper seeks to study the corrosion rate (CR) of Al 6063 in aqueous solutions containing food additives, namely ascorbic, citric and tartaric acids with/without chloride ions. Design/methodology/approach Chemical and electrochemical measurements were used to study the CR of Al 6063 in aerated aqueous solut…

Corrosion Behavior and InhibitionConcrete Corrosion and DurabilityAnodic Oxide Films and Nanostructures

The Effect of One Valence Electron: Contrasting (PNP)Ni(CO) with (PNP)Ni(NO) to Understand the Half-Bent NiNO Unit

B.C. Fullmer、Maren Pink、Hongjun Fan 等 6 位作者2008-03-21Inorganic Chemistry

Reaction of a (PNP)Ni radical with NO finishes in the time of mixing to form a 1:1 adduct with a NO stretching frequency of 1654 cm (-1). NMR data of this diamagnetic product indicate C 2 v symmetry, which is contradicted by the X-ray structure, which shows it to be nonplanar at Ni, with a geometry intermediate betwee…

Electrocatalysts for Energy ConversionCatalytic Processes in Materials ScienceCatalysis and Oxidation Reactions

Re-investigation of the crystal structure of magnesium astrophyllite

Elena Sokolova、Fernando Cámara2008-03-21European Journal of Mineralogy

The crystal structure of magnesium astrophyllite, ideally K 2 Na [Fe 4 Mg 2 Na] [5] Ti 2 Si 8 O 26 (OH) 4 , is monoclinic, sp. gr. C 2/ m , a = 5.3327(2), b = 23.1535(9), c = 10.3775(4) A, β = 99.615(1)°, V = 1263.3(1) A 3 , Z = 2, D calc . 3.158 g cm −3 from Mt. Yukspor, Khibina alkaline massif, Kola Peninsula, Russi…

Crystal Structures and PropertiesChemical Synthesis and CharacterizationInorganic Chemistry and Materials

Synchrotron X‐Ray Study of the Crystal Structure and Hydrothermal Degradation of Yttria‐Stabilized Tetragonal Zirconia Polycrystal

Isao Yamashita、Koji Tsukuma、Takeo Tojo 等 5 位作者2008-03-21Journal of the American Ceramic Society

Structural study with synchrotron X‐ray diffractometry was made on phase separation phenomena in 2, 3, and 4 mol% Y 2 O 3 ‐stabilized tetragonal ZrO 2 polycrystal (abbreviated as 2, 3, and 4Y‐TZP, respectively). The sintered body of 3Y and 4Y‐TZP underwent phase separation into high and low yttrium regions as sinterin…

Advanced ceramic materials synthesisAdvancements in Solid Oxide Fuel CellsNuclear materials and radiation effects

Catalytic Ozonation of Oxalic Acid Using Carbon-Free Rice Husk Ash Catalysts

Jerry J. Wu、S. H. Chen、Manickavachagam Muruganandham2008-03-21Industrial & Engineering Chemistry Research

A highly efficient, carbon-free rice husk ash (RHA) has been successfully used as a catalyst in oxalic acid (OA) decomposition by combining with ozonation at pH 3. The catalyst was characterized using various analytical techniques. X-ray fluorescence (XRF) analysis showed that RHA catalyst contains SiO 2 as a major co…

Clay minerals and soil interactionsIron oxide chemistry and applicationsLayered Double Hydroxides Synthesis and Applications

One- and Two-Photon Fluorescent Polyhedral Oligosilsesquioxane (POSS) Nanosensor Arrays for the Remote Detection of Analytes in Clouds, in Solution, and on Surfaces

Claire Hartmann‐Thompson、Douglas L. Keeley、Kathleen M. Pollock 等 8 位作者2008-03-21Chemistry of Materials

A series of polyhedral oligosilsesquioxane (POSS) nanosensors functionalized with fluorophores that change their wavelength of emission in response to their chemical environment has been synthesized and characterized by IR, NMR, UV, one- and two-dimensional fluorescence spectroscopy, MALDI-TOF MS, and electrospray MS.…

Luminescence and Fluorescent MaterialsMarine Biology and Environmental ChemistrySilicone and Siloxane Chemistry

Precipitation Coating of Monazite on Woven Ceramic Fibers: II. Effect of Processing Conditions on Coating Morphology and Strength Retention of Nextel ™ 610 and 720 Fibers

Geoff E. Fair、Randall S. Hay、Emmanuel E. Boakye2008-03-21Journal of the American Ceramic Society

Woven cloths of Nextel ™ 610 and 720 fibers were coated with monazite by precipitation. The cloths were first saturated with concentrated precursor solutions, and then submerged in warm water to initiate precipitation onto the fiber surfaces. Coatings were characterized by scanning electron microscopy, and transmissio…

Advanced ceramic materials synthesisRecycling and utilization of industrial and municipal waste in materials productionNuclear materials and radiation effects

Restructuring of Cobalt Nanoparticles Induced by Formation and Diffusion of Monodisperse Metal-Sulfur Complexes

Jakob Kibsgaard、Karina Morgenstern、Erik Lægsgaard 等 5 位作者2008-03-21Physical Review Letters

Time-resolved scanning tunneling microscopy (STM) is used to investigate a massive sulfur-induced transformation of a homogeneous array of approximately 2 nm Co nanoparticles into a new cobalt sulfide phase. The underlying atomistic mass-transport process is revealed and, surprisingly, found to be mediated exclusively…

Electrocatalysts for Energy ConversionMolecular Junctions and NanostructuresCopper-based nanomaterials and applications

Revisiting the defect structure of MAX phases: the case of Ti4AlN3

Anne Joulain、L. Thilly、J. Rabier2008-03-21The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics

Microstructural study of as-grown Ti4AlN3 MAX phase has been performed by transmission electron microscopy. Dislocation walls, dislocation nucleation sites and stacking faults are described. In particular, diffraction contrast analysis combined with high-resolution images give a new insight into the nature of the stac…

2D Materials and ApplicationsMetal and Thin Film MechanicsMXene and MAX Phase Materials

Conformational Analysis of Triazine Dendrimers: Using NMR Spectroscopy To Probe the Choreography of a Dendrimer’s Dance

Karlos X. Moreno、Eric E. Simanek2008-03-21Macromolecules

One-dimensional (1D) and two-dimensional (2D) NMR studies are used to probe the conformation of a melamine dendrimer bearing unique NMR signals from the core to the periphery. Four conceptual anchors for dendrimer conformation emerge from these experiments. First, changes in isomer populations observed by (1)H NMR rev…

Luminescence and Fluorescent MaterialsDendrimers and Hyperbranched PolymersSynthesis and Characterization of Heterocyclic Compounds

Controlling the Magnetization Direction in Molecules via Their Oxidation State

Nicolae Atodiresei、P. H. Dederichs、Yuriy Mokrousov 等 6 位作者2008-03-21Physical Review Letters

By means of ab initio calculations we predict that it is possible to manipulate the magnetization direction in organic magnetic molecules by changing their oxidation state. We demonstrate this novel effect on the Eu2(C8H8)3 molecule, in which the hybridization of the outer pi ring states with the Eu 4f states causes a…

Quantum and electron transport phenomenaMagnetism in coordination complexesMolecular Junctions and Nanostructures

Laser Sintering of ZrB 2

Chen‐Nan Sun、Mool C. Gupta2008-03-21Journal of the American Ceramic Society

Preliminary results about laser sintering of zirconium diboride (ZrB 2 ), a good ultra high‐temperature ceramics candidate, are presented. In order to evaluate a suitable sintering method, single pulsed laser and a concentric dual laser system were carried out. Two different ZrB 2 powders having ∼15 and ∼2 μm particle…

Advanced ceramic materials synthesisAdvanced materials and compositesNuclear materials and radiation effects

Adsorption and corrosive inhibitive properties ofVigna unguiculatain alkaline and acidic media

Savıour A. Umoren、I.B. Obot、L.E. Akpabio 等 4 位作者2008-03-21Pigment & Resin Technology

Purpose To investigate the adsorption behaviour and inhibitive effect ofVigna unguiculata(VU) extract (agricultural waste material) for aluminium corrosion in 0.5 M NaOH and H2SO4. Design/methodology/approach The inhibitive effect of the plant extract was assessed using weight loss method at 30 and 60oC. The trend of…

Concrete and Cement Materials ResearchCorrosion Behavior and InhibitionConcrete Corrosion and Durability

Polyaniline‐multiwalled carbon nanotube composites: Characterization by WAXS and TGA

T. Jeevananda、Siddaramaiah、Taek Su Lee 等 6 位作者2008-03-21Journal of Applied Polymer Science

Abstract Polyaniline/carboxylated multi‐walled carbon nanotube (PAni/c‐MWNT) nanocomposites have been synthesized by micellar aided emulsion polymerization with various c‐MWNTs compositions, viz., 0.5, 1, 5, and 10 wt %. The microcrystalline parameters such as the nanocrystal size (〈N〉), lattice strain (g), interplana…

Carbon Nanotubes in CompositesConducting polymers and applicationsPolymer Nanocomposite Synthesis and Irradiation

Synthesis and Optical Properties of Three-Dimensional Porous Core−Shell Nanoarchitectures

Li-Hua Qian、Yi Ding、Takeshi Fujita 等 4 位作者2008-03-21Langmuir

Three-dimensional porous core-shell nanostructures consisting of gold skeletons and silver shells were fabricated by controllable electroless plating. Optical properties of the 3D nanocomposite with a heterogeneous interface exhibit a significant shell-thickness dependence. The porous core-shell structure with an opti…

Gold and Silver Nanoparticles Synthesis and ApplicationsNanocluster Synthesis and ApplicationsNanoporous metals and alloys