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Physical Chemistry Chemical Physics: PCCP

Yan Li, Sen Li, Yingmin Wang, Jun Wang, Hui Liu, Xinqian Liu, Lifeng Wang, Xiaoguang Liu, Wendong Xue, Ning Ma
In this work, phosphorus-doped graphene quantum dots (P-GQDs) with a high phosphorus doping content (>7 at%) are synthesized via an electrochemical approach. Sodium phytate (C6H6Na12O24P6), a green food antioxidant additive, is used as the electrolyte for providing both a phosphorus source and an electrolysis environment. The obtained P-GQDs exhibit excellent scavenging activity of free radicals, such as hydroxyl radicals (˙OH) and 2,2-diphenyl-1-picrylhydrazyl (DPPH). Combined with Raman, FT-IR, and XPS spectral analyses, the reason for high phosphorus content and the mechanism of free radical scavenging of P-GQDs are investigated in our work...
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
Li-Chiang Lin, Dooam Paik, Jihan Kim
Metal-organic framework (MOF) and graphene oxide (GO) composite materials (MOF/GO) have been regarded as promising for separation applications due to their synergistically enhanced adsorption properties. Molecular-level understandings of these materials, however, remain unknown to date. In this study, molecular simulations were used, for the first time, to model these composite materials. Specifically, the composite MOF-5/GO material was modeled as stacks of sandwich-like layers on top of one another, consistent with experimental observations inferred from XRD and the SEM images...
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
Aaron Sisto, Clem Stross, Marc W van der Kamp, Michael O'Connor, Simon McIntosh-Smith, Graham T Johnson, Edward G Hohenstein, Fred R Manby, David R Glowacki, Todd J Martinez
We recently outlined an efficient multi-tiered parallel ab initio excitonic framework that utilizes time dependent density functional theory (TDDFT) to calculate ground and excited state energies and gradients of large supramolecular complexes in atomistic detail - enabling us to undertake non-adiabatic simulations which explicitly account for the coupled anharmonic vibrational motion of all the constituent atoms in a supramolecular system. Here we apply that framework to the 27 coupled bacterio-chlorophyll-a chromophores which make up the LH2 complex, using it to compute an on-the-fly nonadiabatic surface-hopping (SH) trajectory of electronically excited LH2...
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
Neha Agarwal, Ruma Bhattacharyya, Narendra K Tripathi, Sanjay Kanojia, Debmalya Roy, Kingsuk Mukhopadhyay, Namburi Eswara Prasad
The interfacial debonding of graphite lattices using iron (Fe) nanoparticles and Fenton's reagent is reported, towards the scalable production of few-layer graphene flakes. Acoustic cavitation via a sonochemical route was adapted to produce iron and iron oxide nanoparticles in the graphite matrix. The oxygenated species were introduced into the graphite lattice using a physical method, and then Fenton chemistry was utilized to generate localized hydroxyl radicals at the Fe nanoparticle-graphite interfaces for zipping and self-exfoliation of the defected graphite lattices...
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
Mitsunori Kitta, Masanori Kohyama
The development of a nanoscale battery reaction in an electrode material associated with in situ microscopic observation is significant to an understanding of the solid-state mechanism of a battery reaction. With a Li4Ti5O12 (LTO) crystal as the negative electrode of a Li-ion battery (LIB), we show that a nanoscale-controlled Li-insertion reaction can be produced by electron beam irradiation with scanning transmission electron microscopy (STEM). A selected area in a Li2O-coated thin LTO crystal was irradiated by the electron probe of STEM with a high beam intensity of 2...
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
Daniel Dundas, Peter Mulholland, Abigail Wardlow, Alejandro de la Calle
Ionization of acetylene by linearly-polarized, vacuum ultraviolet (VUV) laser pulses is modelled using time-dependent density functional theory. Several laser wavelengths are considered including one that produces direct ionization to the first excited cationic state while another excites the molecules to a Rydberg series incorporating an autoionizing state. We show that for the wavelengths and intensities considered, ionization is greatest whenever the molecule is aligned along the laser polarization direction...
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
Chunhe Li
Correction for 'Identifying the optimal anticancer targets from the landscape of a cancer-immunity interaction network' by Chunhe Li et al., Phys. Chem. Chem. Phys., 2017, 19, 7642-7651.
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
Marco Franco-Pérez, Farnaz Heidar-Zadeh, Paul W Ayers, José L Gázquez, Alberto Vela
Making use of the grand canonical ensemble the derivation of the analytical equations for the chemical potential and the Fukui function in the general case of any number of ground and excited states is presented. The expressions thus obtained allow one to establish that the ensemble of three consecutive ground states that has been usually used to analyze the effects of temperature in these quantities provides a satisfactory description for them at temperatures of chemical interest. Nevertheless, some situations must be considered cautiously, as for example, when the N + k and N + k + 1 (N is the electron number) ground states are (nearly) quasidegenerate or when the first excited state of both the anion and the cation (with respect to the reference state) is very low in energy...
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
Pu Du, Ang Li, Xin Li, Yueheng Zhang, Changwoo Do, Lilin He, Steven W Rick, Vijay T John, Revati Kumar, Donghui Zhang
Aggregation behavior of cyclic polypeptoids bearing zwitterionic end-groups in methanol has been studied using a combination of experimental and simulation techniques. The data from SANS and cryo-TEM indicate that the solution contains small clusters of these cyclic polypeptoids, ranging from a single polypeptoid chain to small oligomers, while the linear counterpart shows no cluster formation. Atomistic molecular dynamics simulations reveal that the driving force for this clustering behavior is due to the interplay between the effective repulsion due to the solvation of the dipoles formed by the charged end-groups in each polypeptoid chain and the attractive forces due to dipole-dipole interactions and the solvophobic effect...
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
Nana Sun, Bing Yan
Correction for 'Ag(+)-induced photoluminescence enhancement in lanthanide post-functionalized MOFs and Ag(+) sensing' by Nana Sun et al., Phys. Chem. Chem. Phys., 2017, 19, 9174-9180.
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
B Dong, A Oyelade, J A Kelber
Semiconducting boron carbides based on cross-linked carborane (B10C2H12) icosahedra, developed several decades ago, are of significant interest in a variety of emerging areas, including photocatalysis, spintronics, and especially neutron detection. These materials, however, display generally poor charge carrier mobility, high defect levels and other properties that pose significant drawbacks. A class of nanocomposite carborane-based materials has recently been developed, that addresses many of these issues...
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
M A Michałowski, S Kraszewski, J W Mozrzymas
GABAA receptors (GABAARs) are crucial in mediating inhibition in the adult mammalian brain. Although the kinetics of this receptor has been extensively studied, the molecular picture of interactions occurring at various channel conformations remains elusive. While electrophysiology combined with mutagenesis sheds light on the role of specific residues, ultrastructural studies reveal static structures which, in the case of GABAARs, are limited to the β3 homomer. To take advantage of the newest crystal structures of cys-loop receptors, a homology model of α1β2γ2 GABAAR in the unbound closed state was built using a template of the homomeric glycine receptor in the closed state...
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
Xiaohua Zhou, Erhu Zhang, Minggang Xia, Lei Zhang, Zhiqi Tian, Jianlin Liu, Shengli Zhang
Gaining insight into the relationships between the self-organized cell structures and the properties of biotissues is helpful for revealing the function of biomaterials and its designing principle. However, the traditionally used random foam model neglects several important details of the frameworks of cell clusters resulting in incomplete conclusions. Herein, we use a more complete model, the cell adhesion model, to investigate the mechanical and morphological properties of the two-dimensional (2D) dry cell foams...
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
M Coduri, M Scavini, M Pani, M M Carnasciali, H Klein, C Artini
The evolution of the defect structure and microstructure of heavily Gd-doped ceria (Ce1-μREμO2-y, 0.313 ≤ μ ≤ 0.438) for different synthetic pathways is investigated here to explore the way defects interact with each other in a composition range known to effectively hamper the application of the material as an electrolyte. Synchrotron radiation powder diffraction is exploited by combining conventional Rietveld analysis with the Pair Distribution Function to get a multiscale picture of defect structures, and it is combined with Raman spectroscopy to assess local scale interactions...
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
Yiyi Yang, Tuhina Adit Maark, Andrew Peterson, Sharvan Kumar
Correction for 'Elastic strain effects on catalysis of a PdCuSi metallic glass thin film' by Yiyi Yang et al., Phys. Chem. Chem. Phys., 2015, 17, 1746-1754.
April 20, 2017: Physical Chemistry Chemical Physics: PCCP
Vikas, Poonam Sangwan, Ramanpreet Kaur
A surprising chemical pathway involving an intra-molecular proton-transfer between the two different aromatic rings of naphthalene is revealed while exploring the isomerisation in the metastable tetra-anionic species of tetra-deprotonated naphthalene. The pathways are explored through quantum-mechanical computations employing a global reaction route mapping (GRRM) strategy. Notably, several other pathways traced exhibit interesting aspects of poly-anionic isomerisation in the multiply-charged metastable molecular anions, which can provide valuable insights into the mechanisms of ring closure and expansion leading to species like azulenes, cyclodecapentaene, and phenylvinylacetylene...
April 20, 2017: Physical Chemistry Chemical Physics: PCCP
Young Jun Yun, Jin Kyu Kim, Ji Young Ju, Seul Ki Choi, Woon Ik Park, Jae Yong Suh, Ha-Kyun Jung, Yongseon Kim, Sungho Choi
This paper reports designing a novel single composition blue/red color illuminating phosphor followed by fabricating "smart" agricultural/horticultural LED lighting. Color-tunable Eu(2+)/Mn(2+) co-activated alkaline earth phosphates, Na(Sr,Ba)PO4 and Ca3Mg3(PO4)4, are considered, and the stable doping sites for the corresponding activators are identified by using first-principle DFT calculations. We can realize the designated color purity with stable thermal quenching preserved luminescence behavior is induced by the Eu(2+) center positioned at different coordination states with intermixed Sr(2+)/Ba(2+) sites in Na(Sr,Ba)PO4 hosts...
April 20, 2017: Physical Chemistry Chemical Physics: PCCP
Haiying He, Yesukhei Jagvaral
In this study, we have investigated the use of single metal atoms supported on defective graphene as catalysts for the electrochemical reduction of CO2 using the first-principles approach and the computational hydrogen electrode model. Reaction pathways to produce a variety of C1 products CO, HCOOH, HCHO, CH3OH and CH4 have been studied in detail for five representative transition metals Ag, Cu, Pd, Pt, and Co. Different pathways were revealed in contrast to those found for metallic crystalline surfaces and nanoparticles...
April 20, 2017: Physical Chemistry Chemical Physics: PCCP
Filippo Rossi, Franca Castiglione, Matteo Salvalaglio, Monica Ferro, Marta Moioli, Emanuele Mauri, Maurizio Masi, Andrea Mele
A huge number of studies and work in the drug delivery literature are focused on understanding and modeling transport phenomena, the pivotal point for a good device design. The rationalization of all phenomena involved is fundamental, but several concerns arise leaving many issues unsolved. In order to change the point of view we decided to focus our attention on the parallelisms between two fields that seem to be very far from each other: chromatography and drug release. Taking advantages of the studies conducted by many researchers using chromatographic columns we decided to explain all the phenomena involved in drug delivery considering sodium ibuprofen (IP) molecules as analytes and hydrogel as a stationary phase...
April 20, 2017: Physical Chemistry Chemical Physics: PCCP
Yuhui Yang, Zhuo Chen, Jialei Liu, Hongyan Xiao, Zhen Zhen, Xinhou Liu, Guohua Jiang
A series of chromophores J1-J4 have been synthesized based on julolidine donors modified with different rigid steric hindrance groups. Compared with the chromophore (J1) without the isolation group, chromophores J2, J3 and J4 show better stability. Structural analysis and photophysical property measurements were carried out to compare the molecular mobility and steric hindrance effect of the different donor-modified chromophores. All of these chromophores with isolation groups showed superb thermal stabilities with high thermal decomposition temperatures above 250 °C...
April 20, 2017: Physical Chemistry Chemical Physics: PCCP
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