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Parametrization of Semiempirical Models against ab Initio Crystal Data: Evaluation of Lattice Energies of Nitrate Salts

Sylvain Beaucamp、Didier Mathieu、V. Agafonov2005-07-30The Journal of Physical Chemistry B

A method to estimate the lattice energies E(latt) of nitrate salts is put forward. First, E(latt) is approximated by its electrostatic component E(elec). Then, E(elec) is correlated with Mulliken atomic charges calculated on the species that make up the crystal, using a simple equation involving two empirical paramete…

Crystallography and molecular interactionsMachine Learning in Materials ScienceX-ray Diffraction in Crystallography

Reinvestigation of Ge4Se9based on single-crystal data

Jung-Eun Kwak、Hoseop Yun2005-07-30Acta Crystallographica Section C Crystal Structure Communications

Tetragermanium nonaselenide, Ge4Se9, adopts a two-dimensional layered structure. The layer is made up of infinite chains of corner-sharing GeSe4 tetrahedra and the chains are connected via the Ge2Se7 unit to form the two-dimensional layer. These layers are stacked to form the three-dimensional structure with a van der…

Crystal Structures and PropertiesPhase-change materials and chalcogenidesSolid-state spectroscopy and crystallography

A Feedback-resistant Mutant of Bacillus subtilis Glutamine Synthetase with Pleiotropic Defects in Nitrogen-regulated Gene Expression

Lewis V. Wray、Susan H. Fisher2005-07-30Journal of Biological Chemistry

The Bacillus subtilis TnrA transcription factor regulates gene expression during nitrogen-limited growth. When cells are grown with excess nitrogen, feedback-inhibited glutamine synthetase forms a protein-protein complex with TnrA and prevents TnrA from binding to DNA. A mutation in glutamine synthetase with a phenyla…

Bacterial Genetics and BiotechnologyEnzyme Structure and FunctionAmino Acid Enzymes and Metabolism

New Application of Glycerin from a Photochemical Approach: Dihydrogen Formation from Aqueous Glycerin by Use of Giant Polyoxometalate Photocatalysts

Hisao Hori、Kazuhide Koike、Yoshitaka Sakai 等 6 位作者2005-07-30Energy & Fuels

Photocatalytic H 2 formation from aqueous glycerin was achieved over giant polyoxometalate complexes Na 21 K 4 [{P 2 W 15 Ti 3 O 57.5 (OH) 3 } 4 Cl]·104H 2 O and Na 18 H 15 [{P 2 W 15 Ti 3 O 59 (OH) 3 } 4 {μ 3 -Ti(OH) 3 } 4 Cl]·105H 2 O to develop a new application for glycerin, an oversupplied compound accompanying b…

Electrocatalysts for Energy ConversionPolyoxometalates: Synthesis and ApplicationsCatalysis and Hydrodesulfurization Studies

Influence of Surface Chemistry on the SAXS Response of Polymer-Based Activated Carbons

Krisztina László、Orsolya Czakkel、K. V. Josepovits 等 5 位作者2005-07-30Langmuir

Small-angle X-ray scattering (SAXS) measurements using contrast variation are reported for activated carbons prepared from poly(ethyleneterephthalate). The carbon surfaces are functionalized to different degrees by cold and hot nitric acid treatment. The latter treatment reduces the surface area by 75%, but the pore s…

Adsorption and biosorption for pollutant removalGraphene research and applicationsPolymer Nanocomposite Synthesis and Irradiation

Heterovalent AuIII−MI (M = Cu, Ag, Au) Complexes Derived from Incorporation of [Au(tdt)2]- (tdt = Toluene-3,4-dithiolate) with [M2(dppm)2]2+ (dppm = Bis(diphenylphosphino)methane)

Yandan Chen、Li-Yi Zhang、Yong-Hai Qin 等 4 位作者2005-07-30Inorganic Chemistry

Polynuclear heterovalent Au(III)-M(I) (M = Cu, Ag, Au) cluster complexes [Au(III)Cu(I)8(mu-dppm)3(tdt)5]+ (1), [Au(III)3Ag(I)8(mu-dppm)4(tdt)8]+ (2), and [Au(III)Au(I)4(mu-dppm)4(tdt)2]3+ (3) were prepared by reaction of [Au(III)(tdt)2]- (tdt = toluene-3,4-dithiolate) with 2 equiv of [M(I)2(dppm)2]2+ (dppm = bis(diphe…

Metal complexes synthesis and propertiesNanocluster Synthesis and ApplicationsInorganic Chemistry and Materials

Spectroscopic and Excited-State Properties of Tri-9-anthrylborane I: Solvent Polarity Effects

Noboru Kitamura、Eri Sakuda2005-07-30The Journal of Physical Chemistry A

Spectroscopic and excited-state properties of tri-9-anthrylborane (TAB), showing unique absorption and fluorescence characteristics originating from p(boron)-pi(anthryl group) orbital interactions, were studied in 12 solvents. Although the absorption maximum energy (nu(a)) of TAB which appeared at around 21 x 10(3) cm…

Porphyrin and Phthalocyanine ChemistryPhotochemistry and Electron Transfer StudiesLuminescence and Fluorescent Materials

Interfacial Study of Cubic Boron Nitride Films Deposited on Diamond

Wenjun Zhang、X. M. Meng、C. Y. Chan 等 7 位作者2005-07-30The Journal of Physical Chemistry B

We have studied the nucleation and growth of cubic boron nitride (cBN) films deposited on silicon and diamond-coated silicon substrates using fluorine-assisted chemical vapor deposition (CVD). These comparative studies substantiate that the incubation amorphous/turbostratic BN layers, essential for the cBN nucleation…

Metal and Thin Film MechanicsSemiconductor materials and devicesDiamond and Carbon-based Materials Research

Development and Characterization of a High-Throughput System for Assessing Cell-Surface Receptor−Ligand Engagement

Gregory M. Harbers、Lara J. Gamble、Elizabeth F. Irwin 等 5 位作者2005-07-30Langmuir

A nonfouling interfacial interpenetrating polymer network (IPN) of poly(acrylamide-co-ethylene glycol/acrylic acid) [p(AAm-co-EG/AAc)] was grafted to polystyrene for use as a novel platform for the development of high-throughput assays for screening of specific bimolecular interactions (i.e., receptor-ligand engagemen…

Cell Adhesion Molecules ResearchPolymer Surface Interaction StudiesNanofabrication and Lithography Techniques

Shape-Controlled Synthesis of Copper Colloids with a Simple Chemical Route

Xiangling Ren、Dong Chen、Fangqiong Tang2005-07-30The Journal of Physical Chemistry B

The new electrical and optical properties of nanomaterials depend sensitively on both size and shape, which are of both fundamental and technological interest. This paper introduces a simple chemical method to produce copper particles, which has the ability to shape the particle without using any capping agent or temp…

Gold and Silver Nanoparticles Synthesis and ApplicationsNanomaterials and Printing TechnologiesCopper-based nanomaterials and applications

Luminescence Lifetime Distributions Analysis in Heterogeneous Systems by the Use of Excel's Solver

T. J. F. Branco、A.M. Botelho do Rego、I. Ferreira Machado 等 4 位作者2005-07-30The Journal of Physical Chemistry B

A detailed study of the luminescence decay curves of pyrene included within p-tert-butylcalix[4]arene cavities and benzophenone into silicalite channels is reported. A new methodology for a lifetime distribution analysis of the decay curve of probes onto heterogeneous surfaces is presented, which allows for asymmetric…

Molecular Sensors and Ion DetectionLuminescence and Fluorescent MaterialsLanthanide and Transition Metal Complexes

Ultrafast Wavelength-Dependent Lasing-Time Dynamics in Single ZnO Nanotetrapod and Nanowire Lasers

Jae Kyu Song、Jodi M. Szarko、Stephen R. Leone 等 5 位作者2005-07-30The Journal of Physical Chemistry B

The ultrafast lasing dynamics of single zinc oxide nanotetrapods and nanowires are investigated by two-color femtosecond excitation/optical injection spectroscopy. The transient spectral gain induced by time-delayed optical injection pulses (400 nm) is used to investigate the spectrally and temporally resolved lasing…

ZnO doping and propertiesSpectroscopy and Laser ApplicationsOptical properties and cooling technologies in crystalline materials

Identification in the Mold Hypocrea jecorina of the First Fungal d-Galacturonic Acid Reductase

Satu Kuorelahti、Nisse Kalkkinen、Merja Penttilä 等 5 位作者2005-07-30Biochemistry

A d-galacturonic acid reductase and the corresponding gene were identified from the mold Hypocrea jecorina (Trichoderma reesei). We hypothesize that the enzyme is part of a fungal d-galacturonic acid catabolic pathway which has not been described previously and which is distinctly different from the bacterial pathway.…

Microbial Metabolic Engineering and BioproductionEnzyme Structure and FunctionEnzyme Production and Characterization

Hydrogen Storage Capacity Characterization of Carbon Nanotubes by a Microgravimetrical Approach

Aidong Lan、Alexander S. Mukasyan2005-07-30The Journal of Physical Chemistry B

An accurate gravimetric apparatus based on a contactless magnetic suspension microbalance was developed. This unit was used to measure the hydrogen storage capacity for a variety of carbon nanotubes (CNTs) at room temperature and hydrogen pressures up to 11.5 MPa. The results show that regardless of their synthesis me…

Advancements in Battery MaterialsAdvanced Battery Technologies ResearchHydrogen Storage and Materials

Adjacent Gauche Stabilization in Linear Alkanes: Implications for Polymer Models and Conformational Analysis

Jeffery B. Klauda、Richard W. Pastor、Bernard R. Brooks2005-07-30The Journal of Physical Chemistry B

High-level ab initio quantum mechanical calculations are used to study various gauche conformational energies of n-pentane to n-decane. The destabilizing "pentane effect" (adjacent gauche states of opposite sign) for alkanes is confirmed, but the energies were found to depend slightly on chain length. In contrast, int…

biodegradable polymer synthesis and propertiesPolymer composites and self-healingOrganoboron and organosilicon chemistry

End-Cap Effects on Vibrational Structures of Finite-Length Carbon Nanotubes

Takashi Yumura、Daijiro Nozaki、Shunji Bandow 等 5 位作者2005-07-30Journal of the American Chemical Society

Vibrational structures of C60-related finite-length nanotubes, C(40+20n) and C(42+18n) (1 < or = n < or = 4), in which n is, respectively, the number of cyclic cis- and trans-polyene chains inserted between fullerene hemispheres, are analyzed from density functional theory (DFT) calculations. To illuminate the end-cap…

Carbon Nanotubes in CompositesGraphene research and applicationsFullerene Chemistry and Applications

Synthesis, Characterization, and Optical and Electrochemical Properties of New 2,1,3-Benzoselenadiazole-Based CT-Type Copolymers

Takuma Yasuda、Tatsuya Imase、Takakazu Yamamoto2005-07-30Macromolecules

New alternating donor−acceptor charge-transfer (CT)-type copolymers consisting of didodecyloxy- p -phenylene ( Ph ), N -(4-dodecyloxyphenyl)carbazole ( Cz ), or N -hexyldiphenylamine ( Da ) unit (π-electron donor) and 2,1,3-benzoselenadiazole ( BSe ) unit (π-electron acceptor) were prepared by palladium-catalyzed Suzu…

Organic Electronics and PhotovoltaicsOrganic Light-Emitting Diodes ResearchConducting polymers and applications

Plastic and Glassy Crystal States of Caffeine

Marc Descamps、Natália T. Correia、Patrick Derollez 等 5 位作者2005-07-30The Journal of Physical Chemistry B

The present paper focuses on the high temperature form I of caffeine and on its low temperature metastable form. Structural, dynamic, and kinetic information has been obtained by X-ray, dielectric, and calorimetric investigations. This study shows the following features: (1) The high temperature phase (I) of caffeine…

Liquid Crystal Research AdvancementsMaterial Dynamics and PropertiesThermodynamic properties of mixtures

A Biodegradable and Cross-Linkable Multiblock Copolymer Consisting of Poly(propylene fumarate) and Poly(ε-caprolactone): Synthesis, Characterization, and Physical Properties

Shanfeng Wang、Lichun Lu、James A. Gruetzmacher 等 5 位作者2005-07-30Macromolecules

In an effort to develop various controllable biomaterials, a series of novel cross-linkable and biodegradable multiblock poly(propylene fumarate- co -caprolactone) [P(PF- co -CL)] copolymers have been synthesized via a three-step polycondensation of oligomeric polypropylene fumarate (PPF) with polycaprolactone (PCL) d…

Polymer crystallization and propertiesPolymer Nanocomposites and Propertiesbiodegradable polymer synthesis and properties

Combustion of Chlorinated VOC on Nanostructured Chromia Aerogel as Catalyst and Catalyst Support

H. Rotter、Miron V. Landau、M. Herskowitz2005-07-30Environmental Science & Technology

The chromia-based catalysts have been reported to combine the high activity and resistance to deactivation in oxidative removal of chlorinated VOC. However, their activity is limited by the low amount of chromia that can be deposited on supports maintaining the optimal state of surface species and high surface area. T…

Catalytic Processes in Materials ScienceCatalysis and Oxidation ReactionsIndustrial Gas Emission Control