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Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry

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https://www.readbyqxmd.com/read/28218822/single-molecular-junction-study-on-h2o-c60-h2o-is-electrostatically-isolated
#1
Satoshi Kaneko, Yoshifumi Hashikawa, Shintaro Fujii, Yasujiro Murata, Manabu Kiguchi
A water molecule exhibits characteristic properties on the basis of hydrogen-bondings. In the past decade, a single water molecule placed in the non-hydrogen-bonding environment has attracted growing attention. To reveal fundamental properties of a single water molecule, endohedral fullerene H2O@C60 becomes an ideal and suitable model. We examined the electronic properties of H2O@C60 by applying the single-molecule measurement. The conductance of a single molecular junction based on H2O@C60 was found to be comparable with that of empty C60...
February 20, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28217924/environmental-impact-of-ionic-liquids-automated-evaluation-of-chemical-oxygen-demand-of-photochemical-degraded-compounds
#2
M Lúcia Mfs Saraiva, Susana Costa, Marieta Passos
A novel automated fluorimetric technique was developed for the assessment of ionic liquids (ILs) chemical oxygen demand (COD). It was combined a photodegradation step with the perspective of promote ILs degradation. The method was implemented on a sequential injection analysis (SIA) system and based on the reduction of cerium (IV) in the presence of irradiated ILs. The obtained results demonstrated higher COD values for compounds incorporating the chloride anion. Bmim [Cl], bmpyr [Cl] and hmim [Cl] also exhibiting considerable photodegradability ratio...
February 19, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28214336/evidence-to-show-that-acetonitrile-is-sensitive-to-different-interactions-sites-of-ionic-liquids-as-unveiled-by-excess-spectroscopy
#3
Yu Zhou, Yan-Zhen Zheng, Tian Zhang, Geng Deng, Zhi-Wu Yu
By studying the interactions between an ionic liquid (IL), 1-ethyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide ([Emim][Tf2N]) and a co-solvent acetonitrile, C≡N stretching vibration was found to be very sensitive to different interaction sites as unveiled by excess infrared spectroscopy. Four existing forms of acetonitrile molecules were identified and the detailed transformation process of the ionic liquid upon dilution was obtained. Such characteristic of nitrile group is discussed from the view point of its ability to form hydrogen bonds with proton donors...
February 18, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28213950/benchmark-performance-of-global-switching-versus-local-switching-for-trajectory-surface-hopping-molecular-dynamic-simulation-cis-trans-azobenzene-photoisomerization
#4
Ling Yue, Le Yu, Chao Xu, Yibo Lei, Yajun Liu, Chaoyuan Zhu
Newly developed global switching algorithm that does not require calculation of nonadiabatic coupling vector reduces computational cost significantly. However, there is a lack of extensive checking its accuracy for this simplest nonadiabatic molecular dynamic method in comparison with conventional Tully's fewest switches. It is very necessary to demonstrate how accurate global switching algorithm is. Extensive comparison between local and global switching on-the-fly trajectory surface hopping molecular dynamics is performed for cis-to-trans (800 sampling trajectories) and trans-to-cis (600 sampling trajectories) azobenzene photoisomerization at the OM2/MRCI level...
February 18, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28211620/benchmark-ditopic-binding-of-cl-and-cs-by-the-macrocycle-hexacyclen
#5
Juan Ramon Aviles-Moreno, Giel Berden, Jos Oomens, Bruno Martinez-Haya
The ditopic binding of organic and inorganic anions and cations constitutes a distinct feature of polyazamacrocycles that underlies their action as intermediate docking and exchange ionophoric sites for tailored supramolecular synthesis and sensors. This work investigates the Cl- and Cs+ complexes formed by hexacyclen (1,4,7,10,13,16-hexaazacyclooctadecane, ha18c6), a benchmark building block of ion-pair polyamine receptors. Infrared action spectroscopy is employed to characterize the anionic and cationic complexes under controlled environmental conditions in an ion trap...
February 17, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28196307/molecule-counts-in-localization-microscopy-with-organic-fluorophores
#6
Mike Heilemann, Franziska Fricke, Christos Karathanasis, Gerhard Hummer
Single-molecule localization microscopy (SMLM) can be used to count fluorescently labeled molecules even when they are not individually resolved. We demonstrate SMLM molecule counting for nucleic acids labeled with the organic fluorophore Alexa Fluor 647 and imaged under photoswitching conditions. From the observed distributions of the number of fluorophore blinking events, we extracted the number of fluorophores per spot using a statistical model. We validate the molecule counting method for single Alexa Fluor 647 fluorophores, and for trimers of Alexa Fluor 647 constructed on a DNA origami structure...
February 14, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28195418/upconversion-nanoparticles-synthesized-by-ultra-short-pulsed-laser-ablation-in-liquid-effect-of-stabilizing-environment
#7
Laura Gemini, Tim Schmitz, Rainer Kling, Stephan Barcikowski, Bilal Gökce
The distinctive feature of upconverting compounds to absorb and emit light in the near-infrared region has made upconverting nanoparticles of great interest in various application fields. Nevertheless, these colloids show highly hydrophobic behavior and therefore the use of a proper stabilizing agent is necessary in most cases. Although few chemical techniques for colloid stabilization are available, it is still difficult to achieve a fully reproducible synthesis method for stable upconverting nanoparticle colloids...
February 14, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28194872/preparation-and-fluorescence-properties-of-perylenediimide-nanodispersions-having-a-one-dimensional-%C3%AF-staking-structure
#8
Shino Sasaki, Tsuyoshi Asahi, Shohei Higuchi
We prepared stable nanodispersions of a fluorescent perylenbisimide (PDI) derivative having long alkyl chains by nanosecond laser fragmentation of its microcrystalline powder in acetonitrile (ACN). The nanoparticles had cubic-like or rod shapes with a mean size of 100 nm, and they dispersed stably for longer than 1 month. The prepared nanobricks exhibited the absorption and fluorescence spectra characteristic to one-dimensional aggregates of co-facial stacking of PDI planes. Single particle fluorescence measurements demonstrated that nanobricks had a well-aligned structure of one-dimensional column of PDI...
February 14, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28195415/mechanistic-insights-into-ethylene-transformations-on-ir-111-by-density-functional-theory-calculations-and-microkinetic-modelling
#9
Xuerong Shi, Haijuan Kong, Shengguang Wang, Hui Wang, Zhangfeng Qin, Jianguo Wang
Ethylidyne, ethane, and carbon monomer formations from ethylene over Ir(111) at different coverages were investigated using density-functional theory methods. Two possible reaction mechanisms for ethylidyne formation have been investigated. The calculations showed that vinyl prefers the dehydrogenation to yield vinylidene (M2) over the hydrogenation to produce ethylidene (M1) kinetically and thermodynamically at 1/9 (1/3) ML. Ethylidyne formation could be a competitive side reaction of ethylene hydrogenation, however, ethylidyne species donot directly participate in the ethylene hydrogenation mechanism...
February 13, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28194920/specific-interaction-between-redox-phospholipid-polymers-and-plastoquinone-in-photosynthetic-electron-transport-chain
#10
Kenya Tanaka, Masahiro Kaneko, Masahito Ishikawa, Souichiro Kato, Hidehiro Ito, Toshiaki Kamachi, Kazuhide Kamiya, Shuji Nakanishi
Redox phospholipid polymers added in culture media are known to be capable of extracting electrons from living photosynthetic cells across bacterial cell membranes with high cytocompatibility. In the present study, we aimed to identify the intracellular redox species that transfers electrons to the polymers. The open-circuit electrochemical potential of an electrolyte containing the redox polymer and extracted thylakoid membranes shifted to positive (or negative) under light irradiation, when an electron transport inhibitor specific for the upstream (or downstream) of plastoquinone in the photosynthetic electron transport chain was added...
February 13, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28194871/engineering-of-optically-encoded-microbeads-with-fret-free-spatially-separated-quantum-dot-layers-for-multiplexed-assays
#11
Igor Nabiev, Regina S Bilan, Viktor A Krivenkov, Mikhail A Berestovoy, Anton Efimov, Igor I Agapov, Pavel S Samokhvalov, Alyona V Sukhanova
Quantum dot (QD)-encoded microbeads are emerging for multiplexed analysis of biological markers. Quantitative encoding of the microbeads prepared with the different concentrations of QDs of different colors suffers from the resonance energy transfer from the QDs fluorescing at the shorter wavelengths to the QDs fluorescing at the longer wavelengths. Here, we have used the layer-by-layer deposition technique to spatially separate QDs of different colors with several polymer layers, so that the distance between them would be larger than the Förster energy transfer radius...
February 13, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28191724/the-dependence-of-ion-transport-on-the-electronegativity-of-constituting-atoms-in-ionic-crystals
#12
Qian Zhang, Payam Kaghazchi
Ion transport in electrode and electrolyte materials is a key process in Li-based batteries. In this work, we study mechanism and activation energy of ion transport (Ea) in rock salt Li-based LiX (X=Cl, Br, and I) materials. It is found that Ea at low external voltages, where Li-X Schottky pairs are the most favorable defect types, is about 0.42 times the Gibbs energy of formation of LiX compound (Gf). The value of 0.42 is the slope of electronegativity of anions of binary Li-based materials as function of Gf...
February 13, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28191722/gold-nanoparticles-immobilized-on-electrospun-titanium-dioxide-nanofibers-for-catalytic-reduction-of-4-nitrophenol
#13
Halit Cavusoglu, Burak Zafer Buyukbekar, Huseyin Sakalak, Sebastian Kohsakowski
This study involves the preparation and catalytic properties of anatase titanium dioxide nanofibers (TiO2 NFs) supported gold nanoparticles (Au NPs) using a model reaction based on the reduction of 4-nitrophenol (NP) into 4-aminophenol (AP) by sodium borohydride (NaBH4). The fabrication of surfactant-free Au NPs was performed using pulsed laser ablation in liquid (PLAL) technique. The TiO2 NFs were fabricated by a combination of electrospinning and calcination process using a solution containing poly(vinyl pyrolidone)(PVP) and titanium isopropoxide...
February 13, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28188671/synthesis-of-magnetic-nanoparticles-by-ultrashort-pulsed-laser-ablation-of-iron-in-different-liquids
#14
Alexander Kanitz, Jan Stefan Hoppius, María Del Mar Sanz, Marco Maicas, Andreas Ostendorf, Evgeny Lev Gurevich
Magnetic nanoparticles were generated by ultrashort pulsed laser ablation of an iron target in water, methanol, ethanol, acetone and toluene. The relationship between ablation rate, liquid properties and the physical and chemical properties of the nanoparticles was studied. Composition, morphology and magnetic properties were investigated by TEM, XPS, VSM and SQUID magnetometry. These properties of the generated nanoparticle ensembles reflected the influence of the liquid environment on the particle formation process...
February 11, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28185393/kibble-zurek-scaling-during-defect-formation-in-a-nematic-liquid-crystal
#15
Ingo Dierking, Nicholas Fowler
Symmetry breaking phase transitions are often accompanied by the formation of topological defects, like in cosmological theories of the early universe, superfluids, liquid crystals or solid state systems. This scenario is described by the Kibble-Zurek mechanism, which predicts respective scaling laws for the defect density ρ. One such scaling law suggests a relation ρ~tQ-1/2 with tQ the change of rate of a control parameter. In contrast to the scaling of the defect density during annihilation with ρ~t-1, which is governed by the attraction of defects of the same strength but opposite sign, the defect formation process, which depends on the rate of change of a physical quantity initiating the transition, is only very scarcely investigated...
February 10, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28185359/colorimetric-detection-of-thiophenol-based-on-a-phenolphthalein-derivative-and-its-application-as-a-molecular-logic-gate
#16
Hyunsu Kim, K M K Swamy, Nahyun Kwon, Yonghee Kim, Sungsu Park, Juyoung Yoon
A phenolphthalein-based colorimetric probe bearing a dinitrobenzene group is reported as a thiophenol (PhSH)-selective chemodosimeter. PhSH can react with chemodosimeter 1 to afford phenolphthalein. The addition of PhSH to the aqueous solution of 1 followed by a change in pH of the resulting solution to basic induces a selective color change from colorless to pink. Furthermore, using PhSH and base as inputs and color change of 1 by naked eye as an output, leads to the construction of an AND logic gate.
February 9, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28181723/nanosecond-laser-assisted-nitrogen-doping-of-graphene-oxide-dispersions
#17
Dejan Kepić, Stefania Sandoval, Ángel Pérez Del Pino, Enikö György, Laura Cabana, Belén Ballesteros, Gerard Tobias
N-doped reduced graphene oxide (RGO) has been prepared in bulk form by laser irradiation of graphene oxide (GO) dispersed in an aqueous solution of ammonia. A pulsed Nd:YAG laser with emission wavelengths in the infrared (IR) 1064 nm, visible (VIS) 532 nm, and ultraviolet (UV) 266 nm spectral regions was employed for the preparation of the N-doped RGO samples. Regardless of the laser energy employed, the resulting material presents a higher fraction of pyrrolic nitrogen compared to nitrogen atoms in pyridinic and graphitic coordination...
February 9, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28181722/a-density-functional-theory-investigation-of-nin-pdn-ptn-clusters-n-1-4-adsorbed-on-buckminsterfullerene-c-60
#18
Hung Le, Nguyet Pham
In this study, we examine the adsorptions of Ni, Pd, Pt clusters on C60 using a computational approach. Our calculation results show that the base structure of C60 can host Nin/Pdn/Ptn (n=1-4) clusters with good adsorption stability and the complexes establishes either two or no unpaired electrons. The binding energy of Pd and Pt clusters increases as the number of metal atom increases, which implies that the coverage of C60 with Pd or Pt prefers to establish a large-size metal cluster. A single metal atom favorably occupies the C-C bridge site...
February 9, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28171683/electronic-properties-of-optically-switchable-photochromic-diarylethene-molecules-at-the-interface-with-organic-semiconductors
#19
Qiankun Wang, Johannes Frisch, Martin Herder, Stefan Hecht, Norbert Koch
Light-switching-induced changes in the electronic properties of photochromic diarylethene, i.e., 1,2-bis(2-methyl-5-p-tolylthiophen-3-yl)cyclopent-1-ene (DAE1), thin films at interfaces to a gold electrode and two polymer semiconductors are investigated by direct and inverse photoelectron spectroscopy. The photoisomerization is achieved by in situ irradiation of ultraviolet and visible light. Efficient and reversible switching between the open and closed isomers of DAE1 is evidenced at all interfaces, with profound impact on the energy-level alignment...
February 7, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28170162/gel-like-carbon-dots-characterization-and-their-potential-applications
#20
Yiqun Zhou, Alexandra Desserre, Shiv Kumar Sharma, Shanghao Li, Marvin Marksberry, Charles Chusuei, Patrica Blackwelder, Roger M Leblanc
A type of highly photoluminescent gel-like carbon dots (G-CDs) was successfully synthesized for the first time, by a rapid one-step solvothermal synthesis approach with citric acid and 1, 2-ethylenediamine (EDA) as the precursors. Their gel-like nature was revealed by the Tyndall and coagulation effect which was elucidated by their negative Zeta potential value. The influence of temperatures on the properties and sizes of these G-CDs was analyzed and the best method for maximum quantum yield (QY) was identified...
February 7, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
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