22.05.2013 | Jean Claude Neyt; Aurelie Wender; Véronique Lachet; Aziz Ghoufi; Patrice Malfreyt, Physical Chemistry Chemical Physics, 2013

Molecular simulations using polarizable and nonpolarizable models for water and ions are carried out to predict the dependence of the surface tension on salt concentration. The polarizable water and ion models are based on the classical Drude oscillators. The temperature dependence of the ...

mehr

20.05.2013 | Author(s): Karel Zdansky , James H. Dickerson, Sensors and Actuators B: Chemical, 2013

Publication date: 31 July 2013 Source:Sensors and Actuators B: Chemical, Volume 184 Author(s): Karel Zdansky , James H. Dickerson The electrophoretic deposition (EPD) of nanoparticles (NPs) of the catalytic metal platinum (Pt) onto semiconductor wafers of indium phosphide (InP) from ...

mehr

20.05.2013 | Author(s): Haruka Kyakuno , Kazuyuki Matsuda , Yusuke Nakai , Tomoko Fukuoka , Yutaka Maniwa , Hirotomo Nishih ..., Chemical Physics Letters, 2013

Publication date: 20 May 2013 Source:Chemical Physics Letters, Volume 571 Author(s): Haruka Kyakuno , Kazuyuki Matsuda , Yusuke Nakai , Tomoko Fukuoka , Yutaka Maniwa , Hirotomo Nishihara , Takashi Kyotani A newly developed nano-structural material, zeolite-templated carbon ...

mehr

17.05.2013 | Shuching Ou; Sandeep Patel, Journal of Physical Chemistry B, 2013

We investigate temperature-dependence of free energetics with two single halide anions, I– and Cl–, crossing the aqueous liquid–vapor interface through molecular dynamics simulations. The result shows that I– has a modest surface stability of 0.5 kcal/mol at 300 K and the stability decreases ...

mehr

17.05.2013 | Lorella Izzo; Massimo Mella, Organometallics, 2013

A possible rationale for the different catalytic behaviors of systems based on rac-(ethylenebis(1-indenyl))zirconium dichloride (rac-EBIZrCl2), rac-(ethylenebis(1-indenyl))hafnium dichloride (rac-EBIHfCl2), and rac-(isopropylidenebis(1-indenyl))zirconium dichloride (rac-iPrBIZrCl2) toward ...

mehr

16.05.2013 | Jiao‐Jiao Guo, Ming‐Da Li, Qing‐Qing Sun, Wen Yang, Peng Zhou, Shi‐Jin Ding, David Wei Zhang, Chemical Vapor Deposition, 2013

Abstract A new low temperature atomic layer deposition (LT‐ALD) Al2O3 process using trimethylaluminum (TMA) and acetic acid (CH3COOH) is studied both theoretically and experimentally. The atomistic mechanisms of the two deposition half‐cycles on Al‐CH3*, Al‐OH*, and Al(η2‐O2CCH3)* are ...

mehr

14.05.2013 | Sasidhara Kurup Reshmi, K. P. Vijayalakshmi, Deepthi Thomas, E. Arunan, C. P. Reghunadhan Nair, Propellants, Explosives, Pyrotechnics, 2013

Abstract Glycidyl azide polymer (GAP) was cured through “click chemistry” by reaction of the azide group with bispropargyl succinate (BPS) through a 1,3‐dipolar cycloaddition reaction to form 1,2,3‐triazole network. The properties of GAP‐based triazole networks are compared with the ...

mehr

14.05.2013 | Justin E. Elenewski, John C Hackett, Journal of Computational Chemistry, 2013

The cytochromes P450 constitute a ubiquitous family of metalloenzymes, catalyzing manifold reactions of biological and synthetic importance via a thiolate‐ligated iron‐oxo (IV) porphyrin radical species denoted compound I (Cpd I). Experimental investigations have implicated this ...

mehr

14.05.2013 | Salvador A. Sartarelli; Leszek Szybisz, Journal of Physical Chemistry B, 2013

The filling of slits with identical planar walls is investigated in the frame of the density functional theory. For this kind of slit, the confining potential is symmetric with respect to its central plane. Closed and open systems are studied by applying, respectively, the canonical and grand ...

mehr

14.05.2013 | Junseok Heo; Shafat Jahangir; Bo Xiao; Pallab Bhattacharya, Nano Letters, 2013

Room-temperature polariton lasing from a GaN-dielectric microcavity is demonstrated with optical excitation. The device is fabricated with a GaN nanowire array clad by Si3N4/SiO2-distributed Bragg reflectors. The nanowire array is initially grown on silicon substrate by molecular beam ...

mehr