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On the Accuracy of the General, State-Specific Polarizable-Continuum Model for the Description of Correlated Ground- and Excited States in Solution

06-Dec-2016 | Jan-Michael Mewes; John M Herbert; Andreas Dreuw, Physical Chemistry Chemical Physics, 2016

Equilibrium and non-equilibrium formulations of the state-specific polarizable-continuum model (SS-PCM) are evaluated in combination with correlated ground- and excited-state densities provided by the algebraic-diagrammatic construction method (ADC) for the polarization propagator via the ...


Dependence of magnetic coupling on ligands at the axial positions of NiII in phenoxido bridged dimers: experimental observations and DFT studies

06-Dec-2016 | Monotosh Mondal; Sanjib Giri; Pampa M. Guha; Ashutosh Ghosh, Dalton Transactions, 2016

A nickel(ii) complex [Ni2LR2(CH3CN)4](ClO4)2·2CH3CN (1) has been synthesized by using a tridentate reduced Schiff base ligand, HLR, 2-[(3-methylamino-propylamino)-methyl]-4-nitrophenol and Ni(ClO4)2·6H2O. Stoichiometrically controlled addition of NH4SCN to the acetonitrile–water solution of 1 ...


Enzyme-immobilized clay nanotube–chitosan membranes with sustainable biocatalytic activities

06-Dec-2016 | Jiajia Sun; Raghuvara Yendluri; Kai Liu; Ying Guo; Yuri Lvov; Xuehai Yan, Physical Chemistry Chemical Physics, 2016

We have developed a simple and effective strategy to prepare an enzymatic membrane by the admixing of a halloysite clay nanotube–lipase complex and a chitosan solution. The loading of 3 wt% lipase into the lumen of halloysite clay nanotubes was enhanced with an electrostatic interaction. 10 wt% ...


Complexation and synergistic boundary lubrication of porcine gastric mucin and branched poly(ethyleneimine) in neutral aqueous solution

06-Dec-2016 | Navinkumar Jayvant Patil; Rishikesan Sankaranarayanan; Nikolaos Nikogeorgos; Rita Guzzi; Seunghwan Lee; Bruno Zappone, Soft Matter, 2016

Lubrication of soft polydimethylsiloxane (PDMS) elastomer interfaces was studied in aqueous mixtures of porcine gastric mucin (PGM) and branched polyethyleneimine (b-PEI) at neutral pH and various ionic strengths (0.1-1.0 M). While neither PGM nor b-PEI improved lubrication compared to ...


Chiral separation of DL-glutamic acid by ultrasonic field

06-Dec-2016 | Xinhui Zhou; Haishui Wang; Qiang Zeng, CrystEngComm, 2016

In this communication, pure d- or l-glutamic acid crystals can be obtained from a racemic solution by controllable addition of chiral seed crystals and ultrasonic-assisted recrystallization. In contrast, only racemic compounds were yielded under identical conditions in bulk solutions in the ...


Energy transduction and signal averaging of fluctuating electric fields by a single protein ion channel

06-Dec-2016 | C. Verdia-Baguena; V. Gomez; J. Cervera; P. Ramirez; S. Mafe, Physical Chemistry Chemical Physics, 2016

We demonstrate the electrical rectification and signal averaging of fluctuating signals using a biological nanostructure in aqueous solution: a single protein ion channel inserted in the lipid bilayer characteristic of cell membranes. The conversion of oscillating, zero time-average potentials ...


A closed form large deformation solution of plate bending with surface effect

06-Dec-2016 | Tianshu Liu; Anand Jagota; Chung-Yuen Hui, Soft Matter, 2016

We study the effect of surface stress on the pure bending of a finite thickness plate under large deformation. The surface is assumed to be isotropic and its stress consists of a part that can be interpreted as a residual stress and a part that stiffens as the surface increases its area. Our ...


AIE phenomena of a cyanostilbene derivative as a probe of molecular assembly processes

06-Dec-2016 | Fuyuki Ito; Jun-ichi Fujimori; Narumi Oka; Michel Sliwa; Cyril Ruckebusch; Syoji Ito; Hiroshi Miyasaka, Faraday Discussions, 2016

The initial processes of the crystallization of a solute molecule, 1-cyano-trans-1,2-bis-(4′-methylbiphenyl)-ethylene (CN-MBE) in binary solution (water and acetone), were investigated by means of fluorescence spectroscopy as well as scanning electron microscopy (SEM). With an increase in the ...


Influence of graphene oxide supports on solution-phase catalysis of thiolate-protected palladium nanoparticles in water

06-Dec-2016 | Vivian Chen; Hanqing Pan; Roxanne Jacobs; Shahab Derakhshan; Young-Seok Shon, New Journal of Chemistry, 2016

The influence of graphene oxide supports and thiolate surface ligands on the catalytic activity of colloidal Pd nanoparticles for alkyne hydrogenation in water is investigated. The studies show that unsupported, water-soluble thiolate-capped Pd nanoparticle catalysts favor semi-hydrogenation over ...


Synthesis of a lithium–cyclopentadienide complex by addition of LiNTf2 to a zwitterionic fulvalene

06-Dec-2016 | Dominic Schmid; Alexander Seyboldt; Klaus Eichele; Doris Kunz, Dalton Transactions, 2016

The synthesis of a η5-coordinated LiCp complex by simple addition of a Li-salt in benzene is presented. A strongly zwitterionic fulvalene serves as the Cp-precursor. Evidence for the coordination of Li+ was obtained by the characterisitic 7Li NMR chemical shifts, variable temperature experiments ...


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