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Hybrid quantum mechanical/molecular mechanical fluctuating charge models for condensed phase simulations

Martin J. Field1997-08-10Molecular Physics

Hybrid quantum mechanical/molecular mechanical potentials have proved to be powerful tools for the simulation of many processes in condensed phase systems and, as a result, there is much current research into how they can be improved. An area of recent attention has been the inclusion of polarization effects on the at…

Perovskite Materials and ApplicationsNonlinear Optical Materials ResearchSolid-state spectroscopy and crystallography

An electron spin resonance study of mechanical fracture of poly(methyl methacrylate)

H. Yılmaz Kaptan、Leyla Tatar1997-08-08Journal of Applied Polymer Science

In this article, initially, we designed a simple drilling apparatus to obtain the mechanoradicals of poly(methyl methacrylate) (PMMA). Using this apparatus, we prepared some PMMA samples at 77 K in vacuum. We observed some electron spin resonance (ESR) signal of these samples. It is found that the ESR spectrum of mech…

Corrosion Behavior and InhibitionGlass properties and applicationsElectron Spin Resonance Studies

Electric quadrupole second-harmonic generation spectra in epitaxial vanadyl and titanyl phthalocyanine films grown by molecular-beam epitaxy

Hajime Hoshi、Toshiki Yamada、Ken Ishikawa 等 5 位作者1997-08-08The Journal of Chemical Physics

For epitaxial vanadyl and titanyl phthalocyanine films with Laue symmetry 4/mmm, second-harmonic generation (SHG) spectra due to only electric quadrupole and electric quadrupole coupling mechanisms were obtained under a suitable geometry, while the contributions of electric dipole, magnetic dipole, and magnetic dipole…

Porphyrin and Phthalocyanine ChemistryPhotochemistry and Electron Transfer StudiesSpectroscopy and Quantum Chemical Studies

Raman dispersion spectroscopy on the highly saddled nickel(II)-octaethyltetraphenylporphyrin reveals the symmetry of nonplanar distortions and the vibronic coupling strength of normal modes

Reinhard Schweitzer‐Stenner、Andreas Stichternath、Wolfgang Dreybrodt 等 9 位作者1997-08-08The Journal of Chemical Physics

We have measured the polarized Raman cross sections and depolarization ratios of 16 fundamental modes of nickel octaethyltetraphenylporphyrin in a CS2 solution for 16 fundamental modes, i.e., the A1g-type vibrations ν1, ν2, ν3, ν4, ν5, and φ8, the B1g vibrations ν11 and ν14, the B2g vibrations ν28, ν29, and ν30 and th…

Photosynthetic Processes and MechanismsPorphyrin and Phthalocyanine ChemistrySpectroscopy and Quantum Chemical Studies

Dielectric relaxation in the fragile viscous liquid state of toluene

Axel DöS、G. Hinze、Bernd Schiener 等 5 位作者1997-08-08The Journal of Chemical Physics

Dielectric measurements were carried out on viscous toluene covering a frequency range from 0.1 Hz to 1 MHz. In order to suppress the pronounced crystallization tendency of this supercooled liquid it was contained in thin walled capillaries with outer diameters of 300 μm. From the temperature dependence of the charact…

Liquid Crystal Research AdvancementsMaterial Dynamics and PropertiesThermodynamic properties of mixtures

Evolution of ion mobility in cured epoxy-amine system as determined by time-of-flight method

Jacek Ulański、K. Andreas Friedrich、Gisèle Boiteux 等 4 位作者1997-08-08Journal of Applied Polymer Science

The concept of the time-of-flight (TOF) method for the determination of ionic carriers' mobility is presented. This method is used for the model system, the properties of which (including viscosity) change with time: the isothermally cured epoxy-amine system. It is demonstrated that the form of the TOF current signals…

High voltage insulation and dielectric phenomenaAnalytical Chemistry and SensorsSynthesis and properties of polymers

Physical and mechanical behavior of sterilized biomedical segmented polyurethanes

Gustavo A. Abraham、Patricia M. Frontini、T. R. Cuadrado1997-08-08Journal of Applied Polymer Science

Changes in the physical and mechanical behavior induced by two sterilization methods, gamma irradiation and ethylene oxide, were determined on two commercial medical-grade segmented polyurethanes. The two materials have different chemical composition: one is an aromatic poly(ether urethane urea), BiospanTM, and the ot…

Polymer crystallization and propertiesPolymer composites and self-healingPolymer Science and PVC

Inter–relationships between ionic transport and composition in amorphous anodic oxides

H. Habazaki、K. Shimizu、P. Skeldon 等 5 位作者1997-08-08Proceedings of the Royal Society A Mathematical Physical and Engineering Sciences

The inter–relationships of alloy composition, film composition and ionic transport for formation of amorphous anodic oxide films are addressed quantitatively through systematic study of sputter–deposited Al–Ta alloys containing up to 39 at.% Ta. The work reveals the dependence of electric field, ionic transport number…

Semiconductor materials and devicesAnodic Oxide Films and NanostructuresSmart Materials for Construction

Angle-resolved ultraviolet photoelectron spectroscopy of thin films of bis(1,2,5-thiadiazolo)-p-quinobis (1,3-dithiole) on the MoS2 surface

Nobuo Ueno、A. Kitamura、Koji K. Okudaira 等 11 位作者1997-08-08The Journal of Chemical Physics

In this paper we report on the angle-resolved ultraviolet photoelectron spectroscopy on ultrathin films of bis(1,2,5-thiadiazolo)-p-quinobis (1,3-dithiole) (BTQBT) deposited on a MoS2 surface with synchrotron radiation, and describe the quantitative analysis of the angular distribution of photoelectron from the highes…

Advanced Electron Microscopy Techniques and ApplicationsElectron and X-Ray Spectroscopy TechniquesSurface and Thin Film Phenomena

Catalytic mechanisms of triphenyl bismuth, dibutyltin dilaurate, and their combination in polyurethane-forming reaction

Shan-Guo Luo、Tan Hui‐min、Jianguo Zhang 等 6 位作者1997-08-08Journal of Applied Polymer Science

The catalytic mechanisms of triphenyl bismuth (TPB), dibutyltin dilaurate (DBTDL) and their combination have been studied in a model polyurethane reaction system consisting of copolyether (tetrahydrofuran–ethyleneoxide) and N-100; NMR spectroscopy was used to detect the associations between reactants and catalysts. A…

Polymer composites and self-healingEpoxy Resin Curing ProcessesPhotopolymerization techniques and applications

On the notion of a ξ –vector and a stress tensor for a general class of anisotropic diffuse interface models

A. A. Wheeler、G. B. McFadden1997-08-08Proceedings of the Royal Society A Mathematical Physical and Engineering Sciences

We show that, under equilibrium conditions, an anisotropic phase–field model of a diffuse interface leads to the notion of a divergence–free tensor, whose components are negligible away from the interface. Near the interface, it plays the role of a stress tensor, and involves the phase–field generalization of the Cahn…

Theoretical and Computational PhysicsSolidification and crystal growth phenomenaBlock Copolymer Self-Assembly

Polypropylene-wood fiber composites: Effect of treatment and mixing conditions on mechanical properties

Fernanda M. B. Coutinho、Thaís H.S. Costa、Daisy L. Carvalho1997-08-08Journal of Applied Polymer Science

Polypropylene/wood fiber composites were prepared at three different temperatures: 170°C, 180°C, and 190°C. The surface of wood fibers was modified through the use of silane coupling agents and/or coating with polypropylene or maleated polypropylene. The fiber coating was performed by propylene polymerization in the p…

Polymer crystallization and propertiesPolymer Nanocomposites and PropertiesNatural Fiber Reinforced Composites

Amplification measurements of alternative imaging gases in environmental SEM

Alexander Fletcher、B. L. Thiel、Athene M. Donald1997-08-07Journal of Physics D Applied Physics

In this paper, we present quantitative data on the amplification behaviour of alternative imaging gases in environmental SEM and describe the experimental methods used to obtain them. We investigated the gases' amplification abilities over the pressure range 0 - 12 Torr with respect to the primary beam energy, detecto…

Advancements in Photolithography TechniquesX-ray Spectroscopy and Fluorescence AnalysisElectron and X-Ray Spectroscopy Techniques

Angular selective window coatings: theory and experiments

G. W. Mbise、D. Le Bellac、Gunnar A. Niklasson 等 4 位作者1997-08-07Journal of Physics D Applied Physics

This review is devoted to the angular selectivity that can be obtained in thin films prepared under conditions such that they contain inclined absorbing regions of sizes much smaller than the wavelength of visible light. The films are of considerable interest as window coatings for energy-conscious architecture and, p…

Photonic Crystals and ApplicationsTransition Metal Oxide NanomaterialsOptical Coatings and Gratings

The Conformation of Polymers at Interfaces

Danilo D. Lasiç1997-08-05ACS symposium series

Coating of various surfaces and colloidal particles with flexible polymers greatly reduces adsorption and increases biological compatibility of surfaces and stability of colloidal particles. In addition, the immunogenicity and antigenicity of such particles decreases drastically. These findings are extremely important…

Polymer Surface Interaction Studies3D Printing in Biomedical Researchthermodynamics and calorimetric analyses

A glutamate residue in the catalytic center of the yeast chorismate mutase restricts enzyme activity to acidic conditions

Georg Schnappauf、Norbert Sträter、William N. Lipscomb 等 4 位作者1997-08-05Proceedings of the National Academy of Sciences

Chorismate mutase acts at the first branchpoint of aromatic amino acid biosynthesis and catalyzes the conversion of chorismate to prephenate. Comparison of the x-ray structures of allosteric chorismate mutase from the yeast Saccharomyces cerevisiae with Escherichia coli chorismate mutase/prephenate dehydratase suggest…

Enzyme Structure and FunctionAmino Acid Enzymes and MetabolismGABA and Rice Research

Safety of Poly(ethylene glycol) and Poly(ethylene glycol) Derivatives

Peter K. Working、Mary S. Newman、Judy A. Johnson 等 4 位作者1997-08-05ACS symposium series

The safety of the PEGs has been studied and reported for over fifty years. Despite the fact that PEGS are generally recognized as safe, there is a paucity of recent literature on this topic. In this chapter we review the literature from early studies, and present new information on the safety of two different PEG poly…

Nanoparticle-Based Drug DeliveryPharmaceutical studies and practicesChemotherapy-related skin toxicity

Measurements of attractive forces between proteins and end-grafted poly(ethylene glycol) chains

S. R. Sheth、Deborah Leckband1997-08-05Proceedings of the National Academy of Sciences

The surface force apparatus was used to measure directly the molecular forces between streptavidin and lipid bilayers displaying grafted Mr 2,000 poly(ethylene glycol) (PEG). These measurements provide direct evidence for the formation of relatively strong attractive forces between PEG and protein. At low compressive…

Polymer Surface Interaction StudiesMolecular Junctions and NanostructuresForce Microscopy Techniques and Applications

The different faces of poly(ethylene glycol)

Jacob N. Israelachvili1997-08-05OpenAlex

Proceedings of the National Academy of Sciences (PNAS), a peer reviewed journal of the National Academy of Sciences (NAS) - an authoritative source of high-impact, original research that broadly spans the biological, physical, and social sciences.

Advanced Polymer Synthesis and CharacterizationPolymer Surface Interaction StudiesAnalytical Chemistry and Sensors

Poly(ethylene glycol)

J. Milton Harris、Samuel Zalipsky1997-08-05OpenAlex

The chemistry and biological applications of polyethylene glycol (or "PEG") have been the subject of intense study both in academics and in industry. The current volume contains 28 chapters dedicated to providing a review of the major aspects of the topic. In this introductory chapter we highlight recent developments…

biodegradable polymer synthesis and properties