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Optical Absorption Spectra and Excitons of Dye-Substrate Interfaces: Catechol on TiO2(110)

31-May-2016 | Duncan John Mowbray; Annapaola Migani, Journal of Chemical Theory and Computation, 2016

Optimizing the photovoltaic efficiency of dye-sensitized solar cells (DSSC) based on staggered gap heterojunctions requires a detailed understanding of sub-band gap transitions in the visible from the dye directly to the substrate’s conduction band (CB) (type-II DSSCs). Here, we calculate the ...


High-Pressure Polymorph of NaBiO3

31-May-2016 | Octavianti Naa; Nobuhiro Kumada; Akira Miura; Takahiro Takei; Masaki Azuma; Yoshihiro Kusano; Kengo Oka, Inorganic Chemistry, 2016

A new high-pressure polymorph of NaBiO3 (hereafter β-NaBiO3) was synthesized under the conditions of 6 GPa and 600 °C. The powder X-ray diffraction pattern of this new phase was indexed with a hexagonal cell of a = 9.968(1) Å and c = 3.2933(4) Å. Crystal structure refinement using synchrotron ...


Prediction of Volumetric Data in Supercritical Reactors

31-May-2016 | Natalia S. Cotabarren; Alexis R. Velez; Pablo E. Hegel; Selva Pereda, Journal of Chemical & Engineering Data, 2016

Pressure-intensified processes are characterized by handling mixtures whose density is highly dependent on the operating conditions. In addition, fluid behavior in this type of equipment is clearly nonideal. Therefore, the frequent assumption of ideal mixing for calculating the mixture density is ...


Theoretical and Experimental Investigations of Polyelectrolyte Adsorption Dependence on Molecular Weight

31-May-2016 | Fei Xie; Hongduo Lu; Tommy Nylander; Lars Wågberg; Jan Forsman, Langmuir, 2016

This work focuses on adsorption of polyions onto oppositely charged surfaces and on responses to the addition of a simple monovalent salt as well as to the polyion length (degree of polymerization). We also discuss possible mechanisms underlying observed differences, of the adsorbed amount on ...


Interactions between Phospholipids and Organic Phases: Insights into Lipoproteins and Nanoemulsions

31-May-2016 | Ellen Hildebrandt; Alberto Dessy; Jan-Hendrik Sommerling; Gisela Guthausen; Hermann Nirschl; Gero Leneweit, Langmuir, 2016

The adsorption of phosphatidylcholines (PCs), dissolved in squalene or squalane as an organic phase, was studied at the interface with water. Using profile analysis tensiometry, the equilibrium adsorption isotherms, minimum molecular interfacial areas, and solubility limits were derived. For ...


A binding site outside the canonical PDZ domain determines the specific interaction between Shank and SAPAP and their function [Biochemistry]

31-May-2016 | Menglong Zeng; Yuan Shang; Tingfeng Guo; Qinghai He; Wing-Ho Yung; Kai Liu; Mingjie Zhang, Proceedings of the National Academy of Sciences current issue, 2016

Shank and SAPAP (synapse-associated protein 90/postsynaptic density-95–associated protein) are two highly abundant scaffold proteins that directly interact with each other to regulate excitatory synapse development and plasticity. Mutations of SAPAP, but not other reported Shank PDZ domain ...


Interlayer Potential for Graphene/h-BN Heterostructures

31-May-2016 | Itai Leven; Tal Maaravi; Ido Azuri; Leeor Kronik; Oded Hod, Journal of Chemical Theory and Computation, 2016

We present a new force-field potential that describes the interlayer interactions in heterojunctions based on graphene and hexagonal boron nitride (h-BN). The potential consists of a long-range attractive term and a short-range anisotropic repulsive term. Its parameters are calibrated against ...


Structures of Fluoranthene Reagent Anions Used in Electron Transfer Dissociation and Proton Transfer Reaction Tandem Mass Spectrometry

31-May-2016 | Jonathan Martens; Giel Berden; Jos Oomens, Analytical Chemistry, 2016

Ion/ion reactions have in recent years seen widespread use in ion activation methods such as electron transfer dissociation (ETD) tandem mass spectrometry (MS/MS) as well as in charge manipulation of highly charged peptides/proteins and their fragments by proton transfer reaction (PTR). These ...


Oxidation of SO2 to SO3 by Cerium Oxide Cluster Cations Ce2O4+ and Ce3O6+

31-May-2016 | Zhen-Xun Zhou; Li−Na Wang; Zi-Yu Li; Sheng-Gui He; Tong-Mei Ma, Journal of Physical Chemistry A, 2016

Cerium oxide cationic clusters (CeO2)1–3+ were generated through laser ablation and then reacted with sulfur dioxide (SO2) at ambient conditions in an ion trap reactor and those reactions were studied and characterized by combining the art of time-of-flight mass spectrometry (TOF-MS) with density ...


Phase Equilibrium for the Ternary Systems (KCl + K2SO4 + H2O) and (KH2PO4 + K2SO4 + H2O) at 288.15 K and Atmospheric Pressure

31-May-2016 | Wei Liu; Jun Zhou; Zi-wei Zhang; Shuang Chen; Shang-yu Liu, Journal of Chemical & Engineering Data, 2016

The phase equilibrium of (KCl + K2SO4 + H2O) and (KH2PO4 + K2SO4 + H2O) at 288.15 K is studied by isothermal solution saturation method and wet residues. The equilibrium solid phases are analyzed by the Schreinemaker’s method of wet residues and verified by X-ray diffraction (XRD). On the basis ...


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