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Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry

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https://www.readbyqxmd.com/read/28437581/enhancement-of-oxidative-desulfurization-performance-over-uio-66-zr-by-ti-ion-exchange
#1
Yinyong Sun, Gan Ye, Hui Qi, Xiaolin Li, Kunyue Leng, Wei Xu
Oxidative desulfurization is considered to be one of the most promising methods for producing ultra-low sulfur fuels because it can effectively remove the refractory sulfur-containing aromatic compounds under mild conditions. In this work, we reported that the oxidative desulfurization (ODS) performance over UiO-66(Zr) can be greatly enhanced by Ti ion exchange. This strategy is not only efficient for UiO-66(Zr) with crystal defect but also for UiO-66(Zr) with high crystallinity. Especially, the ODS performance of UiO-66(Zr) with high crystallinity can be improved above 11-fold in the ODS reaction of dibenzothiophene, which should be mainly attributed to the introduction of active Ti sites...
April 24, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28418099/influence-of-divalent-counterions-on-the-dynamics-in-dna-probed-by-a-minor-groove-binder
#2
Sneha Paul, Tasnim Ahmed, Anunay Samanta
Dynamics in DNA to which water, counterions and DNA motions contribute is a topic of considerable interest as it is closely related to the efficiency of biological functions performed by it. Simulation studies and experiments suggest that counterion dynamics in DNA probed by a minor groove binder is similar for various monovalent counterions. As the influence of higher valent counterions, which are also present around DNA and known to bind more strongly to it compared to the monovalent ions, on the dynamics in DNA has not been studied so far, we investigate in this work the dynamics in presence of Mg2+ and Ca2+, chosen for their relative abundance in the cell, using 4', 6-diamidino-2-phenylindole (DAPI), a minor groove-binder, as fluorescence probe...
April 18, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28419652/degradation-mechanisms-of-the-ethylene-carbonate-diethyl-carbonate-mixture-studied-by-radiolysis
#3
Furong Wang, Fanny Varenne, Daniel Ortiz, Valentin Pinzio, Mehran Mostafavi, Sophie LE Caer
The reactivity of ethylene carbonate (EC) and of the ethylene carbonate/diethyl carbonate (DEC) mixture is studied under ionizing radiation in order to mimic aging phenomena occurring in lithium-ion batteries. Picosecond pulse radiolysis experiments show that the attachment of the electron on EC molecule is ultrafast (k(e-EC + EC) = 1.3  109 L mol-1 s-1 at 46°C). In the case of the 50/50 EC/DEC mixture, just after the electron pulse, the electron is solvated by a mixture of EC and DEC molecules, but its fast decay is attributed to the electron attachment on the EC molecule exclusively...
April 16, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28411374/magnetic-response-of-aromatic-rings-under-rotation-aromatic-shielding-cone-of-benzene-upon-different-orientations-of-the-magnetic-field
#4
Alvaro Rafael Muñoz-Castro, Nickolas Charistos, A Papadopoulos
The induced shielding cone is one of the most characteristic aspects of aromatic species. Here, we explore its behavior under different orientations of the applied field, by evaluating the overall and dissected - and -electron contribution. Our results exhibit the orientation dependence behavior of the shielding cone, unraveling a characteristic pattern upon rotation of the aromatic ring, which decrease the long-range of such property, resembling the behavior under constant molecular tumbling in solution...
April 14, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28394036/role-of-the-methoxy-groups-in-cryptophanes-for-complexation-of-xenon-conformational-selection-evidenced-by-129xe-1h-nmr-spinoe-experiments
#5
Thierry Brotin, Patrick Berthault, Céline Boutin, Erwann Jeanneau, Estelle Léonce
We report the laser-polarized 129Xe and 1H NMR spectra of a series of cryptophane derivatives that differ only by the number of methoxy groups attached on their benzene rings and the arrangement syn or anti of the linkers (compounds 6a-s, 9a-s, 12a-s). All these compounds bind xenon even though the characteristic signal of the gas encapsulated in the cavity of the cage-molecule cannot be always detected. Interestingly, the exchange dynamics of xenon strongly depends on the degree of substitution and is different from that of the cryptophane derivatives studied previously...
April 10, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28393449/kinetics-of-valeric-acid-ketonization-and-ketenization-in-catalytic-pyrolysis-on-nanosized-sio2-%C3%AE-al2o3-ceo2-sio2-al2o3-sio2-and-tio2-sio2
#6
Kostiantyn Kulyk, Borys Palianytsia, John D Alexander, Liana Azizova, Mykola Borysenko, Mykola Kartel, Mats Larsson, Tetiana Kulik
Valeric acid is an important renewable platform chemical that can efficiently be produced from lignocellulosic biomass. Upgrading of valeric acid by catalytic pyrolysis has the potential to produce value added biofuels and chemicals on an industrial scale. Understanding the different mechanisms involved in the thermal transformations of valeric acid on the surface of nanosized oxides is important for the development of efficient heterogeneously-catalyzed pyrolytic conversion techniques. In this work, the thermal decomposition of valeric acid on the surface of nanoscale SiO2, γ-Al2O3, CeO2/SiO2, Al2O3/SiO2 and TiO2/SiO2 has been investigated by Temperature-Programmed Desorption Mass Spectrometry (TPD MS)...
April 9, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28383808/sc2c-as-a-promising-anode-material-with-high-mobility-and-capacity-a-first-principles-study
#7
Xingshuai Lv, Wei Wei, Qilong Sun, Lin Yu, Baibiao Huang, Ying Dai
Two-dimensional (2D) Sc2C, an example of MXenes, has been attracting extensive attention due to their distinct properties and great potential in applications in such as energy storage. In light of high capacities and fast charging-discharging performance, Sc2C exhibits significant potential as anode material for lithium-ion and sodium-ion batteries. In the present work, a systematical investigation of the Li/Na atoms adsorption and diffusion on Sc2C plane is performed based on density functional calculations...
April 6, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28383174/organic-organometallic-and-bioorganic-catalysts-for-electrochemical-reduction-of-co2
#8
Dogukan Hazar Apaydin, Stefanie Schlager, Engelbert Portenkirchner, Niyazi Serdar Sariciftci
A broad overview on homogeneous and heterogeneous catalytic approaches using organic, organometallic and bioorganic systems towards CO2 reduction is reviewed. Electrochemical, bioelectrochemical and photoelectrochemical approaches are discussed in terms of their faradaic efficiencies, overpotentials and reaction mechanisms. The organometallic complexes as well as semiconductors in their homogeneous and heterogeneous catalytic activities are compared to biological enzymes. In both cases we investigated the immobilization on electrodes and compared it to homogeneous catalysis in solution...
April 6, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28380275/performance-of-cu-ii-pb-ii-and-hg-ii-exchanged-mordenite-for-the-adsorption-of-i2-ich3-h2o-co-clch3-and-cl2-a-density-functional-study
#9
Siwar Chibani, Israa Medlej, Sébastien Lebegue, Janos Angyan, Laurent Cantrel, Michael Badawi
Using periodic dispersion corrected Density Functional Theory, the adsorption of I2 and ICH3, which may be released during a severe nuclear accident, has been investigated for three divalent (Cu2+, Pb2+ and Hg2+) cation-exchanged mordenite with a Si/Al ratio of 23. However, gas such as H2O, CO, ClCH3, and Cl2 present in the containment atmosphere could inhibit the selective adsorption of iodine species. In order to identify the most promising adsorbent materials, we have performed a systematic study in which all the possible cationic sites in the main channel of the mordenite structure have been considered...
April 5, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28378456/enhanced-photocatalytic-water-splitting-in-c2n-monolayer-by-c-site-isoelectronic-substitution
#10
Ashwin Kishore, P Ravindran
Two-dimensional (2D) semiconductors have shown great promise as efficient photocatalysts for water splitting. Tailoring the band gap and band edge positions are the most crucial steps to further improve the photocatalytic activity of 2D materials. Here, we report an improved photocatalytic water splitting activity in C2N monolayer by isoelectronic substitutions at C-site using density functional calculations. Our optical calculations show that the isoelectronic substitutions signicantly reduce the band gap of C2N monolayer and thus strongly enhance the absorption of visible light which is consistent with the observed red shift in optical absorption spectra...
April 5, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28374964/effect-of-the-solvent-choice-in-the-self-assembly-properties-in-a-diphenylalanine-amphiphile-stabilized-by-an-ion-pair
#11
Enric Mayans, Gema Ballano, Javier Sendros, Merçe Font-Bardia, J Lourdes Campos, Jordi Puiggali, Carlos Cativiela, Carlos Aleman
A diphenylalanine amphiphile blocked at the C-terminus with a benzyl ester and stabilized at the N-terminus with a trifluoroacetate (TFA) anion has been synthetized and characterized. The aggregation of peptide molecules has been studied considering a peptide solution in an organic solvent and adding pure water, a KCl solution or another organic solvent as co-solvent. The choice of the organic solvent and co-solvent, and the solvent:co-solvent ratio allows tuning the mixture by modulating the polarity, the ionic strength and the peptide concentration...
April 4, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28370874/direct-visualization-of-model-membrane-remodeling-by-%C3%AE-synuclein-fibrillization
#12
Himanshu Chaudhary, Vinod Subramaniam, Mireille Claessens
The interaction of α-synuclein (αS) with membranes is thought to be critical in the etiology of Parkinson's disease. Besides oligomeric αS aggregates that possibly form membrane pores, the aggregation of αS into amyloid fibrils has been reported to disrupt membranes. The mechanism by which aggregation affects the integrity of membranes is however unknown. Here, we show that whereas mature αS fibrils only weakly adhere to POPC/POPG giant unilamellar vesicles (GUVs), fibrillization of αS on the membrane results in large-scale membrane remodeling...
April 3, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28371186/quantum-mechanics-approach-to-hydration-energies-and-structures-in-alanine-and-dialanine
#13
Giuseppe Lanza, Maria Assunta Chiacchio
A systematic approach to the phenomena related to hydration of biomolecules is reported at the state of art of electronic structure methods. Large scale CCSD(T), MP4-SDQ, MP2 and DFT(M06-2X) calculations for some hydrated complexes of alanine and dialanine (Ala.13H2O, Ala2H+.18H2O and Ala2.18H2O) are compared with experimental data and other elaborate modeling to asses the reliability of a simple bottom-up approach. The inclusion of a minimal number of water molecules for microhydration of the polar groups together with the polarizable continuum model are sufficient to reproduce the relative bulk thermodynamic functions of the considered biomolecules...
April 2, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28371061/one-pot-hybrid-sno2-pmma-nanocomposite-formation-through-pulsed-laser-irradiation
#14
Gianvito Caputo, Alice Scarpellini, Francisco Palazon, Athanassia Athanassiou, Despina Fragouli
The localized in situ formation of tin dioxide (SnO2) nanoparticles embedded in polymethylmetacrylate (PMMA) films is presented. This is achieved by the photo-induced conversion of the tin acetate precursor included in the polymeric films, through controlled UV or Visible pulsed laser irradiation at 355 and 532 nm, respectively.The evolution of the nanoparticles formation followed by UV-Visible spectroscopy shows that their growth is affected in a different way by the laser pulses in the two applied wavelengths...
April 2, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28371165/capturing-irradiation-with-nano-antennae-plasmon-induced-enhancement-of-photoelectrolysis
#15
Layal Daccache, Sven Zeller, Timo Jacob
In solving the energy challenge of solar irradiation's inconsistency, a desirable approach is mimicking nature's photosynthesis by collecting and storing solar energy via water splitting. TiO2 is a promising candidate, a wide-gap semiconductor with low cost, high efficiencies in the UV region and photo-stability. Its shortcomings in the visible spectrum can be improved via band gap engineering, mainly co-catalyst doping, thereof Au nanoparticles. In contrast, we deposit a structured semiconductor on a plasmonic-active co-catalyst: we reverse the species order with respect to illumination and achieve a patterned structure for both species in which TiO2 pillars are grown on a Raman active Au substrate...
March 31, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28371098/a-study-of-electrocyclic-reactions-in-a-molecular-junction-mechanistic-and-energetic-requirements-for-switching-in-the-coulomb-blockade-regime
#16
Kurt V Mikkelsen, Mogens Brøndsted Nielsen, Mark A Ratner, Thorsten Hansen, Stine T Olsen
Molecular photoswitches incorporated in molecular junctions yield the possibility of light-controlled switching of conductance due to the electronic difference of the photoisomers. Another isomerization mechanism, dark-photoswitching, promoted by a voltage stimulus rather than by light can be operative in the Coulomb-blockade regime.Here we elucidate theoretically the mechanistic and thermodynamic restrictions for this dark-photoswitching for donor-acceptor substituted 4n and 4n+2 π-electron open-chain oligoenes by considering the molecular energies and orbitals of the molecules placed in a junction...
March 30, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28349591/consolidating-molecular-logic-with-new-solid-bound-yes-and-pass-1-gates-and-their-combinations
#17
Amilra Prasanna de Silva, Bernadine McKinney, Brian Daly, Chaoyi Yao, Marc Schroeder
H+-driven YES and PASS 1 molecular logic tags based on anthracene and 4-aminonaphthalimide fluorophores emitting blue and green, respectively, are employed on amino-terminated polyethyleneglycol-polystyrene and aminopropyl silica particles. The (YES + PASS 1) logic combination is also a distinguishable tag in both colours. The scope of such tags is delineated.
March 27, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28346740/are-various-sigma-hole-bonds-steered-by-the-same-mechanisms
#18
Slawomir Janusz Grabowski, W Andrzej Sokalski
Representative Lewis acid - Lewis base complexes linked by tetrel, pnicogen, chalcogen and halogen bonds have been studied within the Quantum Theory of Atoms in Molecules (QTAIM) approach and the Hybrid Variation-Perturbation Theory (HVPT) in order to analyse possible relationships between these sigma-hole dimers. Results obtained at the MP2/aug-cc-pVTZ level indicate numerous correlations similar to hydrogen bonded systems.
March 27, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28346735/carbenes-as-electron-pair-donors-for-p%C3%A2-c-pnicogen-bonds
#19
Janet E Del Bene, Ibon Alkorta, Jose Elguero
Ab initio MP2/aug'-cc-pVTZ calculations have been performed on the P…C pnicogen-bonded complexes of the singlet carbene molecules C(NH2)2, C(OH)2, and cyclic C(OCH)2 [OHC] with the molecules H2XP for X = F, Cl, NC, OH, CH3, CN, CCH, and H. H2XP:C(NH2)2 and H2XP:C(OH)2 complexes have Cs symmetry and two different structures: one in which the symmetry plane of the complex and the local symmetry plane of the carbene are non-coplanar, and the other in which they are coplanar. The non-coplanar H2XP:C(NH2)2 and H2XP:C(OH)2 complexes arise only when X is one of the more electronegative substituents...
March 27, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28342196/a-dna-logic-gate-automaton-for-detection-of-rabies-and-other-lyssaviruses
#20
Pavithra Vijayakumar, Joanne Macdonald
Immediate activation of biosensors is not always desirable, particularly if activation is due to non-specific interactions. Here we demonstrate the use of deoxyribozyme-based logic gate networks arranged into visual displays to precisely control activation of biosensors, and demonstrate a prototype molecular automaton able to discriminate between seven different genotypes of Lyssaviruses, including Rabies virus. The device uses novel mixed-base logic gates to enable detection of the large diversity of Lyssavirus sequence populations, while a NOT logic gate prevents non-specific activation across genotypes...
March 25, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
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