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  Subjects -> PHYSICS (Total: 798 journals)
    - ELECTRICITY AND MAGNETISM (9 journals)
    - MECHANICS (19 journals)
    - NUCLEAR PHYSICS (49 journals)
    - OPTICS (85 journals)
    - PHYSICS (581 journals)
    - SOUND (23 journals)
    - THERMODYNAMICS (32 journals)

PHYSICS (581 journals)                  1 2 3 | Last

Showing 1 - 200 of 741 Journals sorted alphabetically
Acta Acustica united with Acustica     Full-text available via subscription   (Followers: 6)
Acta Mechanica     Hybrid Journal   (Followers: 18)
Acta Scientifica Naturalis     Open Access   (Followers: 1)
Advanced Composite Materials     Hybrid Journal   (Followers: 60)
Advanced Functional Materials     Hybrid Journal   (Followers: 44)
Advanced Materials     Hybrid Journal   (Followers: 220)
Advanced Science Focus     Free   (Followers: 3)
Advanced Structural and Chemical Imaging     Open Access   (Followers: 2)
Advances in Condensed Matter Physics     Open Access   (Followers: 8)
Advances in Exploration Geophysics     Full-text available via subscription   (Followers: 3)
Advances in Geophysics     Full-text available via subscription   (Followers: 6)
Advances in High Energy Physics     Open Access   (Followers: 21)
Advances in Imaging and Electron Physics     Full-text available via subscription   (Followers: 2)
Advances in Materials Physics and Chemistry     Open Access   (Followers: 16)
Advances in Natural Sciences: Nanoscience and Nanotechnology     Open Access   (Followers: 28)
Advances in OptoElectronics     Open Access   (Followers: 5)
Advances In Physics     Hybrid Journal   (Followers: 18)
Advances in Physics Theories and Applications     Open Access   (Followers: 13)
Advances in Physics: X     Open Access  
Advances in Remote Sensing     Open Access   (Followers: 34)
AIP Advances     Open Access   (Followers: 8)
AIP Conference Proceedings     Full-text available via subscription   (Followers: 3)
American Journal of Condensed Matter Physics     Open Access   (Followers: 4)
American Journal of Signal Processing     Open Access   (Followers: 10)
Analysis and Mathematical Physics     Hybrid Journal   (Followers: 4)
Annalen der Physik     Hybrid Journal   (Followers: 5)
Annales Geophysicae (ANGEO)     Open Access   (Followers: 15)
Annales Henri Poincaré     Hybrid Journal   (Followers: 3)
Annales UMCS, Physica     Open Access  
Annals of Nuclear Medicine     Hybrid Journal   (Followers: 5)
Annals of Physics     Hybrid Journal   (Followers: 4)
Annals of West University of Timisoara - Physics     Open Access   (Followers: 1)
Annual Reports on NMR Spectroscopy     Full-text available via subscription   (Followers: 3)
Annual Review of Analytical Chemistry     Full-text available via subscription   (Followers: 9)
Annual Review of Condensed Matter Physics     Full-text available via subscription  
Annual Review of Materials Research     Full-text available via subscription   (Followers: 5)
APL Materials     Open Access   (Followers: 10)
Applied Composite Materials     Hybrid Journal   (Followers: 44)
Applied Physics A     Hybrid Journal   (Followers: 8)
Applied Physics Frontier     Open Access   (Followers: 1)
Applied Physics Letters     Hybrid Journal   (Followers: 33)
Applied Physics Research     Open Access   (Followers: 4)
Applied Physics Reviews     Hybrid Journal   (Followers: 9)
Applied Radiation and Isotopes     Hybrid Journal   (Followers: 6)
Applied Remote Sensing Journal     Open Access   (Followers: 33)
Applied Spectroscopy     Full-text available via subscription   (Followers: 23)
Applied Spectroscopy Reviews     Hybrid Journal   (Followers: 5)
Archive for Rational Mechanics and Analysis     Hybrid Journal  
Asia Pacific Physics Newsletter     Hybrid Journal  
ASTRA Proceedings     Open Access  
Astronomy & Geophysics     Hybrid Journal   (Followers: 48)
Astronomy and Astrophysics Review     Hybrid Journal   (Followers: 20)
Astrophysical Journal Supplement Series     Full-text available via subscription   (Followers: 6)
Atoms     Open Access  
Attention, Perception & Psychophysics     Full-text available via subscription   (Followers: 9)
Autonomous Mental Development, IEEE Transactions on     Hybrid Journal   (Followers: 7)
Axioms     Open Access  
Bangladesh Journal of Medical Physics     Open Access  
Bauphysik     Hybrid Journal   (Followers: 2)
Berkala Fisika Indonesia     Open Access  
Biomaterials     Hybrid Journal   (Followers: 43)
Biomedical Engineering, IEEE Reviews in     Full-text available via subscription   (Followers: 16)
Biomedical Engineering, IEEE Transactions on     Hybrid Journal   (Followers: 30)
Biophysical Reviews     Hybrid Journal  
Biophysical Reviews and Letters     Hybrid Journal   (Followers: 3)
BMC Biophysics     Open Access   (Followers: 5)
Boson Journal of Modern Physics     Open Access   (Followers: 12)
Brazilian Journal of Physics     Hybrid Journal  
Broadcasting, IEEE Transactions on     Hybrid Journal   (Followers: 9)
Bulletin of Materials Science     Open Access   (Followers: 41)
Bulletin of the Atomic Scientists     Full-text available via subscription   (Followers: 3)
Bulletin of the Lebedev Physics Institute     Hybrid Journal   (Followers: 1)
Bulletin of the Russian Academy of Sciences: Physics     Hybrid Journal  
Caderno Brasileiro de Ensino de Física     Open Access  
Canadian Journal of Physics     Full-text available via subscription   (Followers: 14)
Case Studies in Nondestructive Testing and Evaluation     Open Access   (Followers: 8)
Cells     Open Access   (Followers: 1)
CERN courier. International journal of high energy physics     Free   (Followers: 6)
Chemical Physics of Solid Surfaces     Full-text available via subscription  
Chinese Journal of Astronomy and Astrophysics     Full-text available via subscription   (Followers: 13)
Chinese Journal of Chemical Physics     Hybrid Journal   (Followers: 1)
Chinese Journal of Physics     Hybrid Journal  
Chinese Physics B     Full-text available via subscription  
Chinese Physics C     Full-text available via subscription  
Chinese Physics Letters     Full-text available via subscription  
Cogent Physics     Open Access  
Cohesion and Structure     Full-text available via subscription   (Followers: 2)
Colloid Journal     Hybrid Journal   (Followers: 2)
Communications in Mathematical Physics     Hybrid Journal   (Followers: 1)
Communications in Numerical Methods in Engineering     Hybrid Journal   (Followers: 2)
Communications in Theoretical Physics     Full-text available via subscription   (Followers: 2)
Complex Analysis and its Synergies     Open Access   (Followers: 2)
Composites Part A : Applied Science and Manufacturing     Hybrid Journal   (Followers: 161)
Composites Part B : Engineering     Hybrid Journal   (Followers: 209)
Computational Astrophysics and Cosmology     Open Access  
Computational Condensed Matter     Open Access  
Computational Materials Science     Hybrid Journal   (Followers: 21)
Computational Mathematics and Mathematical Physics     Hybrid Journal   (Followers: 1)
Computational Particle Mechanics     Hybrid Journal   (Followers: 1)
Computational Science and Discovery     Full-text available via subscription   (Followers: 2)
Computer Physics Communications     Hybrid Journal   (Followers: 6)
Contemporary Concepts of Condensed Matter Science     Full-text available via subscription  
Contemporary Physics     Hybrid Journal   (Followers: 27)
Continuum Mechanics and Thermodynamics     Hybrid Journal   (Followers: 6)
Contributions to Plasma Physics     Hybrid Journal   (Followers: 3)
COSPAR Colloquia Series     Full-text available via subscription   (Followers: 6)
Cryogenics     Hybrid Journal   (Followers: 44)
Current Applied Physics     Full-text available via subscription   (Followers: 4)
Current Science     Open Access   (Followers: 44)
Diagnostic and Interventional Imaging     Full-text available via subscription  
Diamond and Related Materials     Hybrid Journal   (Followers: 11)
Doklady Physics     Hybrid Journal   (Followers: 1)
Dynamical Properties of Solids     Full-text available via subscription  
ECS Journal of Solid State Science and Technology     Full-text available via subscription   (Followers: 3)
EDUSAINS     Open Access  
Egyptian Journal of Remote Sensing and Space Science     Open Access   (Followers: 19)
EJNMMI Physics     Open Access  
Electrospinning     Open Access  
Embedded Systems Letters, IEEE     Hybrid Journal   (Followers: 38)
Energy Procedia     Open Access   (Followers: 2)
Engineering Failure Analysis     Hybrid Journal   (Followers: 64)
Engineering Fracture Mechanics     Hybrid Journal   (Followers: 22)
Environmental Fluid Mechanics     Hybrid Journal   (Followers: 3)
EPJ Nonlinear Biomedical Physics     Open Access  
EPJ Quantum Technology     Open Access  
EPJ Techniques and Instrumentation     Full-text available via subscription  
EPJ Web of Conferences     Open Access  
European Journal of Physics     Full-text available via subscription   (Followers: 19)
European Journal of Physics Education     Open Access   (Followers: 3)
European Physical Journal - Applied Physics     Full-text available via subscription   (Followers: 16)
European Physical Journal C     Hybrid Journal   (Followers: 1)
Europhysics News     Open Access  
Experimental Mechanics     Hybrid Journal   (Followers: 21)
Experimental Methods in the Physical Sciences     Full-text available via subscription  
Experimental Techniques     Hybrid Journal   (Followers: 56)
Exploration Geophysics     Hybrid Journal   (Followers: 4)
Few-Body Systems     Hybrid Journal  
Fire and Materials     Hybrid Journal   (Followers: 5)
Flexible Services and Manufacturing Journal     Hybrid Journal   (Followers: 1)
Fluctuation and Noise Letters     Hybrid Journal   (Followers: 1)
Fluid Dynamics     Hybrid Journal   (Followers: 10)
Fortschritte der Physik/Progress of Physics     Hybrid Journal  
Frontiers in Physics     Open Access   (Followers: 6)
Frontiers of Materials Science     Hybrid Journal   (Followers: 3)
Frontiers of Physics     Hybrid Journal   (Followers: 2)
Fusion Engineering and Design     Hybrid Journal   (Followers: 10)
Geochemistry, Geophysics, Geosystems     Full-text available via subscription   (Followers: 25)
Geografiska Annaler, Series A: Physical Geography     Hybrid Journal   (Followers: 3)
Geophysical Research Letters     Full-text available via subscription   (Followers: 103)
Geoscience and Remote Sensing, IEEE Transactions on     Hybrid Journal   (Followers: 118)
Glass Physics and Chemistry     Hybrid Journal   (Followers: 3)
Global Journal of Physics     Open Access   (Followers: 1)
Granular Matter     Hybrid Journal   (Followers: 1)
Graphs and Combinatorics     Hybrid Journal   (Followers: 6)
Gravitation and Cosmology     Hybrid Journal   (Followers: 3)
Handbook of Geophysical Exploration: Seismic Exploration     Full-text available via subscription  
Handbook of Metal Physics     Full-text available via subscription  
Handbook of Surface Science     Full-text available via subscription   (Followers: 2)
Handbook of Thermal Analysis and Calorimetry     Full-text available via subscription  
Haptics, IEEE Transactions on     Hybrid Journal   (Followers: 3)
Heat Transfer - Asian Research     Hybrid Journal   (Followers: 9)
High Energy Density Physics     Hybrid Journal   (Followers: 2)
High Pressure Research: An International Journal     Hybrid Journal   (Followers: 3)
IEEE Journal of Quantum Electronics     Hybrid Journal   (Followers: 20)
IEEE Signal Processing Magazine     Full-text available via subscription   (Followers: 59)
IET Optoelectronics     Hybrid Journal   (Followers: 1)
Il Colle di Galileo     Open Access  
Imaging Science Journal     Hybrid Journal   (Followers: 2)
Indian Journal of Biochemistry and Biophysics (IJBB)     Open Access   (Followers: 3)
Indian Journal of Physics     Hybrid Journal   (Followers: 20)
Indian Journal of Pure & Applied Physics (IJPAP)     Open Access   (Followers: 36)
Indian Journal of Radio & Space Physics (IJRSP)     Open Access   (Followers: 35)
Industrial Electronics, IEEE Transactions on     Hybrid Journal   (Followers: 27)
Industry Applications, IEEE Transactions on     Hybrid Journal   (Followers: 6)
Infinite Dimensional Analysis, Quantum Probability and Related Topics     Hybrid Journal  
InfraMatics     Open Access  
Infrared Physics & Technology     Hybrid Journal   (Followers: 10)
Intelligent Transportation Systems Magazine, IEEE     Full-text available via subscription   (Followers: 8)
Intermetallics     Hybrid Journal   (Followers: 21)
International Applied Mechanics     Hybrid Journal   (Followers: 3)
International Geophysics     Full-text available via subscription   (Followers: 3)
International Heat Treatment and Surface Engineering     Hybrid Journal   (Followers: 3)
International Journal for Computational Methods in Engineering Science and Mechanics     Hybrid Journal   (Followers: 10)
International Journal for Ion Mobility Spectrometry     Hybrid Journal   (Followers: 1)
International Journal for Simulation and Multidisciplinary Design Optimization     Open Access   (Followers: 2)
International Journal of Abrasive Technology     Hybrid Journal   (Followers: 2)
International Journal of Aeroacoustics     Full-text available via subscription   (Followers: 27)
International Journal of Applied Electronics in Physics & Robotics     Open Access   (Followers: 4)
International Journal of Astronomy and Astrophysics     Open Access   (Followers: 21)
International Journal of Computational Materials Science and Surface Engineering     Hybrid Journal   (Followers: 6)
International Journal of Damage Mechanics     Hybrid Journal   (Followers: 5)
International Journal of Fatigue     Hybrid Journal   (Followers: 33)
International Journal of Fracture     Hybrid Journal   (Followers: 11)
International Journal of Geometric Methods in Modern Physics     Hybrid Journal   (Followers: 2)
International Journal of Geophysics     Open Access   (Followers: 5)
International Journal of Heat and Fluid Flow     Hybrid Journal   (Followers: 31)
International Journal of Low Radiation     Hybrid Journal  
International Journal of Low-Carbon Technologies     Open Access   (Followers: 1)
International Journal of Mass Spectrometry     Hybrid Journal   (Followers: 16)
International Journal of Material Forming     Hybrid Journal  

        1 2 3 | Last

Journal Cover Chinese Journal of Chemical Physics
  [SJR: 0.269]   [H-I: 15]   [1 followers]  Follow
    
   Hybrid Journal Hybrid journal (It can contain Open Access articles)
   ISSN (Print) 1674-0068 - ISSN (Online) 2327-2244
   Published by AIP Homepage  [26 journals]
  • Efficient Removal Phenol Red over Ternary Heterostructured
           Ag-Bi2MoO6/BiPO4 Composite Photocatalyst
    • Authors: Da-yu Jiang; Da Xu, Jia Zheng, Yang Yang, Chang Liu, Yu-shuang Wang, Guang-bo Che, Xue Lin Li-min Chang
      Abstract: The fabrication of multicomponent composite systems may provide benefits in terms of charge separation and the retardation of charge pair recombination. In this work, a ternary heterostructured Ag-Bi2MoO6/BiPO4 composite was fabricated through a low-temperature solution-phase route for the first time. The XRD, SEM, EDX and XPS results indicated the prepared sample is a three-phase composite of BiPO4, Bi2MoO6, and Ag. Ag nanoparticles were photodeposited on the surface of Bi2MoO6/BiPO4 nanosheets, which not only increase visible-light absorption via the surface plasmon resonance, but also serve as good electron acceptor for facilitating quick photoexcited electron transfer. The interface between Bi2MoO6 and BiPO4 facilitates the migration of photoinduced electrons from Bi2MoO6 to BiPO4, which is also conductive to reduce the recombination of electron-holes. Thus, the ternary heterostructured Ag-Bi2MoO6/BiPO4 composite showed significant photocatalytic activity, higher than pure Bi2MoO6, BiPO4, and Bi2MoO6/BiPO4. Moreover, the possible photocatalytic mechanism of the Ag-Bi2MoO6/BiPO4 heterostructure related to the band positions of the semiconductors was also discussed. In addition, the quenching effects of different scavengers revealed that the reactive ·OH and O2 ·− play a major role in the phenol red decolorization.
      PubDate: 2016-11-09T17:12:54Z
       
  • Preparation of Bio-hydrogen and Bio-fuels from Lignocellulosic Biomass
           Pyrolysis-Oil
    • Authors: Pei-wen Jiang; Xiao-ping Wu, Jun-xu Liu Quan-xin Li
      Abstract: In recent years, production of engine fuels and energy from biomass has drawn much interest. In this work, we conducted a novel integrated process for the preparation of bio-hydrogen and bio-fuels using lignocellulosic biomass pyrolysis-oil (bio-oil). The process includes (i) the production of bio-hydrogen or bio-syngas by the catalytic cracking of bio-oil, (ii) the adjustment of bio-syngas, and (iii) the production of bio-fuels by olefinic polymerization (OP) together with Fischer-Tropsch synthesis (FTS). Under the optimal conditions, the yield of bio-hydrogen was 120.9 g H2/(kg bio-oil). The yield of hydrocarbon bio-fuels reached 526.1 g/(kg bio-syngas) by the coupling of OP and FTS. The main reaction pathways (or chemical processes) were discussed based on the products observed and the catalyst property.
      PubDate: 2016-11-09T17:12:49Z
       
  • Surface Chemistry of Ga(CH3)3 on Pd(111) and Effect of Pre-covered H and O
    • Authors: Liang-bing Ding; Yun-sheng Ma, Jie Hu Bo-hao Chen
      Abstract: The adsorption and decomposition of trimethylgallium (Ga(CH3)3, TMG) on Pd(111) and the effect of pre-covered H and O were studied by temperature programmed desorption spectroscopy and X-ray photoelectron spectroscopy. TMG adsorbs dissociatively at 140 K and the surface is covered by a mixture of Ga(CH3)x (x=1, 2 or 3) and CHx(a) (x=1, 2 or 3) species. During the heating process, the decomposition of Ga(CH3)3 on clean Pd(111) follows a progressive Ga−C bond cleavage process with CH4 and H2 as the desorption products. The desorption of Ga-containing molecules (probably GaCH3) is also identified in the temperature range of 275–325 K. At higher annealing temperature, carbon deposits and metallic Ga are left on the surface and start to diffuse into the bulk of the substrate. The presence of precovered H(a) and O(a) has a significant effect on the adsorption and decomposition behavior of TMG. When the surface is pre-covered by saturated H2, CH4, and H2 desorptions are mainly observed at ∼315 K, which is ascribed to the dissociation of GaCH3 intermediate. In the case of O-precovered surface, the dissociation mostly occurs at ∼258 K, of which a Pd-O-Ga(CH3)2 structure is assumed to be the precusor. The presented results may provide some insights into the mechanism of surface reaction during the film deposition by using trimethylgallium as precursor.
      PubDate: 2016-11-09T17:12:44Z
       
  • Photodissociation Study of Ca+-Dipropylamine Complex
    • Authors: Xi-ya Chen; Bing Jin, Yuan Cheng, Dong-sheng Wang Shi-he Yang
      Abstract: Gas-phase Ca+-dipropylamine complex has been subjected to photodissociation (400–690 nm). One reactive product, Ca+-NHC3H7, is detected only in the region of 450–528 nm, besides the evaporation fragment of Ca+, which is dominant throughout the whole spectral region we have studied. The photoreaction channel may be explained in terms of a metal insertion mechanism. The calculated results are in good agreement with the experimental observations.
      PubDate: 2016-11-09T17:12:37Z
       
  • Superselective Adsorption of Multivalent Polymer Chains to a Surface with
           Receptors
    • Authors: Hao-zhi Huang; Yu-hao Chen, Wan-cheng Yu Kai-fu Luo
      Abstract: Multivalent polymer chains exhibit excellent prospect in biomedical applications by serving as therapeutic agents. Using three-dimensional (3D) Langevin dynamics simulations, we investigate adsorption behaviors of multivalent polymer chains to a surface with receptors. Multivalent polymer chains display superselective adsorption. Furthermore, the range of density of surface receptors at which a multivalent polymer chain displays a superselective behavior, narrows down for chains with higher density of ligands. Meanwhile, the optimal density of surface receptors where the highest superselectivity is achieved, decreases with increasing the density of ligands. Then, the conformational properties of bound multivalent chains are studied systematically. Interestingly, we find that the equilibrium radius of gyration R g and its horizontal component have a maximum as a function of the density of surface receptors. The scaling exponents of R g with the length of chain suggest that with increasing the density of surface receptors., the conformations of a bound multivalent polymer chain first fall in between those of a two-dimensional (2D) and a 3D chain, while it is slightly collapsed subsequently.
      PubDate: 2016-11-09T17:12:15Z
       
  • Compact Scanning Tunneling Microscope with Large Scale Searching
           Capability for Mmultidisciplinary Applications
    • Authors: Wen-jie Meng; Qi Wang, Jing Zhang, Yu-bin Hou Qing-you Lu
      Abstract: We present the design and performance of a home-built scanning tunneling microscope (STM), which is compact (66 mm tall and 25 mm in diameter), yet equipped with a 3D atomic precision piezoelectric motor in which the Z coarse approach relies on a high simplicity friction-type walker (of our own invention) driven by an axially cut piezoelectric tube. The walker is vertically inserted in a piezoelectric scanner tube (PST) with its brim laying flat on the PST end as the inertial slider (driven by the PST) for the XY (sample plane) motion. The STM is designed to be capable of searching rare microscopic targets (defects, dopants, boundaries, nano-devices, etc.) in a macroscopic sample area (square millimeters) under extreme conditions (low temperatures, strong magnetic fields, etc.) in which it fits. It gives good atomic resolution images after scanning a highly oriented pyrolytic graphite sample in air at room temperature.
      PubDate: 2016-11-09T17:11:54Z
       
  • Dissociative Photoionization of 1,2-Epoxyoctane Studied with Synchrotron
           Radiation
    • Authors: Yang-yang Wang; Ya-wei Liu, Xu Kang, Xiao-li Zhao, Lin Wang, Chuo-zhao Hu, Fu-yi Liu, Liu-si Sheng Lin-fan Zhu
      Abstract: Dissociative photoionization of 1,2-epoxyoctane was investigated by synchrotron radiation vacuum ultraviolet photons in the energy region of 9.8–16.6 eV under ultrasonic molecular beam. Dissociative fragment ions were measured with reflection time-of-flight mass spectrometer at different photon energies. Appearance potentials of the dominative ion fragments were determined through photoionization efficiency curves. The structures and energies of the parent, ionized and neutral radicals were obtained with G3 calculations. Through comparing the experimental results with the theoretical calculations, we proposed the dissociative channels for the photoionization of 1,2-epoxyoctane.
      PubDate: 2016-11-09T17:11:44Z
       
  • Pyrolysis of CL20-BTF Co-crystal via ReaxFF-lg Reactive Force Field
           Molecular Dynamics Simulations
    • Authors: Zhen Yang; Yuan-hang He
      Abstract: To obtain detailed information on the potential energy, the evolution of species, the initial reaction paths, and thermal decomposition products, we conducted simulations on pyrolysis process of CL20/BTF co-crystal using the ReaxFF/lg reaction force field, with temperature set at 2000 K to 3000 K. With the analysis of evolution curves of potential energy based on exponential function, we obtain the overall characteristic time. Via a description of the total package reaction with classical Arrhenius law, we obtain the activation energy of CL20/BTF co-crystal: E a=60.8 kcal/mol. Based on the initial path of CL20/BTF co-crystal thermal decomposition we studied, we conclude that N−NO2 bond of CL20 molecules breaks first, working as a dominant role in the initial stage of thermal decomposition under the condition of different temperatures, and that all CL20 molecules completely decompose before BTF molecular regardless of different temperatures. We also find that the main products of CL20/BTF co-crystal are NO2, NO, NO3, HNO, O2, N2, H2O, CO2, N2O, and HONO, etc., on which the temperature forms certain influence.
      PubDate: 2016-11-09T17:11:37Z
       
  • Structural, Magnetic and Optical Properties of BiFe1−xNbxO3
    • Authors: Hui-min Xian; Yi-quan Du, Jiang Zhang Xi Chen
      Abstract: Nb doped multiferroic BiFe1−x Nb xO3 (0
      PubDate: 2016-11-09T17:11:28Z
       
  • Combination Computing of Support Vector Machine, Support Vector Regression
           and Molecular Docking for Potential Cytochrome P450 1A2 Inhibitors
    • Authors: Xi Chen; Lian-sheng Qiao, Yi-lian Cai, Yan-ling Zhang Gong-yu Li
      Abstract: The computational approaches of support vector machine (SVM), support vector regression (SVR) and molecular docking were widely utilized for the computation of active compounds. In this work, to improve the accuracy and reliability of prediction, the strategy of combining the above three computational approaches was applied to predict potential cytochrome P450 1A2 (CYP1A2) inhibitors. The accuracy of the optimal SVM qualitative model was 99.432%, 97.727%, and 91.667% for training set, internal test set and external test set, respectively, showing this model had high discrimination ability. The R 2 and mean square error for the optimal SVR quantitative model were 0.763, 0.013 for training set, and 0.753, 0.056 for test set respectively, indicating that this SVR model has high predictive ability for the biological activities of compounds. According to the results of the SVM and SVR models, some types of descriptors were identified to be essential to bioactivity prediction of compounds, including the connectivity indices, constitutional descriptors and functional group counts. Moreover, molecular docking studies were used to reveal the binding poses and binding affinity of potential inhibitors interacting with CYP1A2. Wherein, the amino acids of THR124 and ASP320 could form key hydrogen bond interactions with active compounds. And the amino acids of ALA317 and GLY316 could form strong hydrophobic bond interactions with active compounds. The models obtained above were applied to discover potential CYP1A2 inhibitors from natural products, which could predict the CYPs-mediated drug-drug interactions and provide useful guidance and reference for rational drug combination therapy. A set of 20 potential CYP1A2 inhibitors were obtained. Part of the results was consistent with references, which further indicates the accuracy of these models and the reliability of this combinatorial computation strategy.
      PubDate: 2016-11-09T17:11:21Z
       
  • Chinese Abstracts
    • PubDate: 2016-11-09T17:11:19Z
       
  • Alloying Effect Study on Thermodynamic Stability of MgH2 by
           First-principles Calculation
    • Authors: Zhen-zhen Wan; Zhong-min Wang, Dian-hui Wang, Yan Zhong, Jian-qiu Deng, Huai-ying Zhou Chao-hao Hu
      Abstract: First-principles calculations based on density functional theory were performed to study the effect of alloying on the thermodynamic stability of MgH2 hydride (rutile and fluorite structures) with transitional metals (TM=Sc, Ti, Y) and group IIA elements (M=Ca, Sr, Ba). The results indicate that fluorite structure of these hydrides are more stable than its relative rutile structure at low alloying content (less 20%), structural destabilization of MgH2 appears in the alloying cases of Ti, Sr and Ba respectively. The structure-transition point from rutile structure to fluorite structure is at around 20% for MgH2-TM, and about 40% for MgH2-M. The formation enthalpy of fluorite Mg0.5Ba0.5H2 is about 0.3 eV and higher than that of fluorite MgH2, indicating that its hydrogen-desorption temperature at atmospheric pressure will be much lower than that of pure MgH2. Good consistency between experimental and calculated data suggests that above-adopted method is useful to predict structural transition and properties of MgH2 based hydrides for hydrogen storage.
      PubDate: 2016-11-09T17:11:10Z
       
  • Erratum
    • Abstract: Erratum to “Tcn and Tcn@C70 Endohedral Metalofullerenes: ab initio Spin-density-functional Calculations” from Li-jing Zeng, Ke Deng [Volume 28, Issue 4, Page 481, (2015)]. We regret to announce that the author's English name was found incorrect after publication due to the author's carelessness. “Li-jing Zeng” should be corrected as “Li-jin Zeng”. Erratum to “Influence of Rare Earth Ho3+ Doping on Structural, Microstructure and Magnetic Properties of ZnO Bulk and Thin Film Systems from “Ghulam Murtaza Rai, Muhammad Azhar Iqbal, Yongbing Xu, Iain Gordon Will, Wen Zhang” [Volume 24, Issue 3, Page 353, (2011)] and “Room Temperature Ferromagnetism in Ga1−xHoxN (x=0.0 and 0.05) Diluted Magnetic Semiconductor Thin Films” from “Ghulam Murtaza Rai, Muhammad Azhar Iqbal, Yong-bing Xu, Iain Gordon Will, Qasim Mahmood” [Volume 25, Issue 3, Page 313, (2012)]. We regret to announce that the author's name “Ghulam Murtaza Rai” was found to be inconsistent with his social identity after publication due to the author's carelessness. “Ghulam Murtaza Rai” should be “Ghulam Murtaza”.
      PubDate: 2016-11-09T17:11:03Z
       
  • Sub-nanometer-thick AI2O3 Overcoat Remarkably Enhancing Thermal Stability
           of Supported Gold Catalysts
    • Authors: Chunlei Wang; Junling Lu
      Abstract: Supported gold nanoparticle catalysts show extraordinarily high activity in many reactions. While the relative poor thermal stability of Au nanoparticles against sintering at elevated temperatures severely limits their practical applications. Here atomic layer deposition (ALD) of TiO2 and Al2O3 was performed to deposit an Au/TiO2 catalyst with precise thickness control, and the thermal stability was investigated. We surprisingly found that sub-nanometer-thick Al2O3 overcoat can sufficiently inhibit the aggregation of Au particles up to 600 °C in oxygen. On the other hand, the enhancement of Au nanoparticle stability by TiO2 overcoat is very limited. Diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) of CO chemisorption and X-ray photoelectron spectroscopy measurements both confirmed the ALD overcoat on Au particles surface and suggested that the presence of TiO2 and Al2O3 ALD overcoat on Au nanoparticles does not considerably change the electronic properties of Au nanoparticles. The catalytic activities of the Al2O3 overcoated Au/TiO2 catalysts in CO oxidation increased as increasing calcination temperature, which suggests that the embedded Au nanoparticles become more accessible for catalytic function after high temperature treatment, consistent with our DRIFTS CO chemisorption results.
      PubDate: 2016-11-09T17:10:55Z
       
  • Highly Efficient and Selective Removal of Pb(II) ions by Sulfur-Containing
           Calcium Phosphate Nanoparticles
    • Authors: Cheng-yun Gong; Zhi-gang Geng, An-le Dong, Xin-xin Ye, Guo-zhong Wang Yun-xia Zhang
      Abstract: A facile one-step co-precipitation method was demonstrated to fabricate amorphous sulfur-containing calcium phosphate (SCP) nanoparticles, in which the sulfur group was in-situ introduced into calcium phosphate. The resulting SCP exhibited a noticeable enhanced performance for Pb(II) removal in comparison with hydroxyapatite (HAP), being capable of easily reducing 20 ppm of Pb(II) to below the acceptable standard for drinking water within less than 10 min. Remarkably, the saturated removal capacities of Pb(II) on SCP were as high as 1720.57 mg/g calculated by the Langmuir isotherm model, exceeding largely that of the previously reported absorbents. Significantly, SCP displayed highly selective removal ability toward Pb(II) ions in the presence of the competing metal ions (Ni(II), Co(II), Zn(II), and Cd(II)). Further investigations indicated that such ultra-high removal efficiency and preferable affinity of Pb(II) ions on SCP may be reasonably ascribed to the formation of rod-like hydroxypyromorphite crystals on the surface of SCP via dissolution-precipitation and ion exchange reactions, accompanied by the presence of lead sulfide precipitates. High removal efficiency, fast removal kinetics and excellent selectivity toward Pb(II) made the obtained SCP material an ideal candidate for Pb(II) ions decontamination in practical application.
      PubDate: 2016-11-09T17:10:47Z
       
  • Photo-depositing Ru and RuO2 on Anatase TiO2 Nanosheets as Co-catalysts
           for Photocatalytic O2 Evolution from Water Oxidation
    • Authors: Shi-yang Mi; Yuan-xu Liu Wen-dong Wang
      Abstract: TiO2 nanosheets mainly exposed (001) facet were prepared through a hydrothermal process with HF as the morphology-directing agent. Ru and RuO2 species were loaded by photo-deposition methods to prepare the photocatalysts. The structural features of the catalysts were characterized by X-ray diffraction, transmission electron microscopy, inductively coupled plasma atomic emission spectrum, and H2 Temperature-programmed reduction. The photocatalytic property was studied by the O2 evolution from water oxidation, which was examined with respect to the influences of Ru contents as well as the oxidation and reduction treatments, suggesting the charge separation effect of the Ru species co-catalysts on different facets of TiO2 nanosheets. In contrast to Ru/TiO2 and RuO2/TiO2 with the single deposited co-catalyst, the optimized catalyst 0.5%Ru-1.0%RuO2/TiO2 with dual co-catalysts achieved a much improved catalytic performance, in terms of the synergetic effect of dual co-catalysts and the enhanced charge separation effect.
      PubDate: 2016-11-09T17:10:40Z
       
  • Working Condition Real-Time Monitoring Model of Lithium Ion Batteries
           Based on Distributed Parameter System and Single Particle Model
    • Authors: Liang Huang; Chang Yao
      Abstract: Lithium ion batteries are complicated distributed parameter systems that can be described preferably by partial differential equations and a field theory. To reduce the solution difficulty and the calculation amount, if a distributed parameter system is described by ordinary differential equations (ODE) during the analysis and the design of distributed parameter system, the reliability of the system description will be reduced, and the systemic errors will be introduced. Studies on working condition real-time monitoring can improve the security because the rechargeable LIBs are widely used in many electronic systems and electromechanical equipment. Single particle model (SPM) is the simplification of LIB under some approximations, and can estimate the working parameters of a LIB at the faster simulation speed. A LIB modelling algorithm based on PDEs and SPM is proposed to monitor the working condition of LIBs in real time. Although the lithium ion concentration is an unmeasurable distributed parameter in the anode of LIB, the working condition monitoring model can track the real time lithium ion concentration in the anode of LIB, and calculate the residual which is the difference between the ideal data and the measured data. A fault alarm can be triggered when the residual is beyond the preset threshold. A simulation example verifies that the effectiveness and the accuracy of the working condition real-time monitoring model of LIB based on PDEs and SPM.
      PubDate: 2016-11-09T17:10:32Z
       
  • Hydrodeoxygenation of Anisole over Ni/α-Al2O3 Catalyst
    • Authors: Wen-wu Tang; Xing-hua Zhang, Qi Zhang, Tie-jun Wang Long-long Ma
      Abstract: Ni-based catalysts supported on different supports (α-Al2O3, γ-Al2O3, SiO2, TiO2, and ZrO2) were prepared by impregnation. Effects of supports on catalytic performance were tested using hydrodeoxygenation reaction (HDO) of anisole as model reaction. Ni/α-Al2O3 was found to be the highest active catalyst for HDO of anisole. Under the optimal conditions, the anisole conversion is 93.25% and the hydrocarbon yield is 90.47%. Catalyst characterization using H2-TPD method demonstrates that Ni/α-Al2O3 catalyst possesses more amount of active metal Ni than those of other investigated catalysts, which can enhance the catalytic activity for hydrogenation. Furthermore, it is found that the Ni/α-Al2O3 catalyst has excellent repeatability, and the carbon deposited on the surface of catalyst is negligible.
      PubDate: 2016-11-09T17:09:52Z
       
  • Isotope Shifts of Nitrogen around 800 nm
    • Authors: Jiao Bai; Hai-ling Wang, Xue Ni Lun-hua Deng
      Abstract: The Doppler-limited absorption spectra of 14N and 15N atoms were measured around 800 nm using concentration modulation spectroscopy to study their isotope shifts. The nitrogen atoms were generated by discharging molecular nitrogen buffered with helium in a home-made discharge tube. The isotope shifts of four multiplets (3s4PJ→3p4Do J, 3s4PJ→3p4Po J, 3s2DJ→5p2Do J, and 3p2Po J→5s2PJ) were measured and their J-dependent specific mass shifts were observed and discussed.
      PubDate: 2016-11-09T17:09:04Z
       
  • Diffusion of Nanoparticles in Semidilute Polymer Solutions: A
           Multiparticle Collision Dynamics Study
    • Authors: Shu-xian Li; Hui-jun Jiang Zhong-huai Hou
      Abstract: The diffusion of nanoparticles immersed in semidilute polymer solutions is investigated by a hybrid mesoscopic multiparticle collision dynamics method. Effects of polymer concentration and hydrodynamic interactions among polymer monomers are focused. Extensive simulations show that the dependence of diffusion coefficient D on the polymer concentration c agrees with Phillies equation D-exp (−αcδ) with a scaling exponent δ≈0.97 which coincides with the experimental one in literature. For increasing nanoparticle size, the scaling prefactor α increases monotonically while the scaling exponent always keeps fixed. Moreover, we also study the diffusion of nanoparticle without hydrodynamic interactions and find that mobility of the nanoparticle slows down, and the scaling exponent is obviously different from the one in experiments, implying that hydrodynamic interactions play a crucial role in the diffusion of a nanoparticle in semidilute polymer solutions.
      PubDate: 2016-11-09T17:09:00Z
       
  • Multiple Plasmonic Resonances and Cascade Effect in Asymmetrical Ag
           Nanowire Homotrimer
    • Authors: Yue Li; GuangTao Fei, Shao-hui Xu, Guo-liang Shang, Hao-miao Ouyang Li-de Zhang
      Abstract: Plasmonic Ag nanowire homotrimer with asymmetrical radii and separations, which exhibits characteristics of multiple plamonic resonances and different electric field distributions, is systematically investigated by means of 2D finite element method. It was found that the dark and bright modes appear in asymmetrical nanowire homotrimer. In addition, when the dark modes appear between the smaller radii of the nanowires, the cascade effect results in enhanced electric field between the smaller radii nanowires. As a result of the appearance of the bright modes between the smaller radii of the nanowires, the restriction of the cascade effect generates enhanced electric field between the bigger nanowires.
      PubDate: 2016-09-06T15:39:37Z
       
  • Electricity Storage With High Roundtrip Efficiency in a Reversible Solid
           Oxide Cell Stack
    • Authors: Li-zhen Gan; Kui Xie
      Abstract: We theoretically investigate the electricity storage/generation in a reversible solid oxide cell stack. The system heat is for the first time tentatively stored in a phase-change metal when the stack is operated to generate electricity in a fuel cell mode and then reused to store electricity in an electrolysis mode. The state of charge (H2 frication in cathode) effectively enhances the open circuit voltages (OCVs) while the system gas pressure in electrodes also increases the OCVs. On the other hand, a higher system pressure facilitates the species diffusion in electrodes that therefore accordingly improve electrode polarizations. With the aid of recycled system heat, the roundtrip efficiency reaches as high as 92% for the repeated electricity storage and generation.
      PubDate: 2016-09-06T15:39:32Z
       
  • Solvatochromic Parameters and Preferential Solvation Behavior for Binary
           Mixtures of 1,3-Dialkylimidazolium Ionic Liquids with Water
    • Authors: Shan Ding; Li-gang Wei, Kun-lan Li Ying-chong Ma
      Abstract: Binary mixtures of 1,3-dialkylimidazolium based ionic liquids (ILs) and water were selected as solvent systems to investigate the solute-solvent and solvent-solvent interactions on the preferential solvation of solvatochromic indicators at 25 °C. Empirical solvatochromic parameters, dipolarity/polarizability (π*), hydrogen-bond donor acidity (α), hydrogen-bond acceptor basicity (β), and Reichardt's polarity parameters (E N T) were measured from the ultraviolet-visible spectral shifts of 4-nitroaniline, 4-nitroanisole, and Reichardt's dye. The solvent properties of the IL-water mixtures were found to be influenced by IL type and IL mole fraction (x IL). All these studied systems showed the non-ideal behavior. The maximum deviation to ideality for the solvatochromic parameters can be obtained in the x IL range from 0.1 to 0.3. For most of the binary mixtures, the π* values showed the synergistic effects instead of the E N T, α and β values. The observed synergy extent was dependent on the studied systems, such as the dye indicator and IL type. A preferential solvation model was utilized to gather information on the molecular interactions in the mixtures. The dye indicator was preferentially solvated on the following trend: IL>IL-water complex>water.
      PubDate: 2016-09-06T15:39:27Z
       
  • Line-Profile Analysis of Excitation Spectroscopy in the Even
           3p5(2P1/2)nl′[K′]J(l′=1,3) Autoionizing Resonances of Ar
    • Authors: Chun-yan Li; Mei Zhou, Zhi-wei He, Jin-hong Zhang Yang Chen
      Abstract: The even-parity autoionizing resonance series 3p5 np′[3/2]1,2, 3p5 np′[1/2]1, and 3p5 nf′[5/2]3 of Ar have been investigated exciting from the two metastable states 3p54s[3/2]2 and 3p54s′[1/2]0 in the photon energy range of 32500–35600 cm−1 with an experimental bandwidth of ∼0.1 cm−1. The excitation spectra of the even-parity autoionizing resonance series show typical asymmetric line shapes. New level energies, quantum defects, line profile index and resonance widths, resonance lifetime and reduced widths of the autoionizing resonances are derived by a Fano-type line-shape analysis. The line profile index q and the resonance widths Γ are shown to be approximately proportional to the effective principal quantum number n*. The line separation of the 3p5 np′ autoionizing resonances is discussed.
      PubDate: 2016-09-06T15:39:21Z
       
  • Interactions of Anionic and Neutral Serine with Pure and Metal-doped
           Graphene Studied by Density Functional Theory
    • Authors: Qun Wang; Meng-hao Wang, Ke-feng Wang, Yong-chi Zhao, Wei-li Wang Li-ping Zhang
      Abstract: We present a theoretical study of interactions of anionic and neutral serine (Ser) on pure or metal-doped graphene surfaces using density functional theory calculations. Interactions of both types of Ser with the pure graphene surface show weak non-covalent interactions due to the formation of -COOH⋯ π, -COO− ⋯ π, and -OH⋯ π interactions. On metal-doped graphene, covalent interactions to the surface dominate, due to the formation of strong metal–O and O–metal–O interactions. Furthermore, the doped Fe, Cr, Mn, Al, or Ti enhances the ability of graphene to attract both types of Ser by a combination of the adsorption energy, the density of states, the Mulliken atomic charges, and differences of electron density. At the same time, the interaction strengths of anionic Ser on various graphene surfaces are stronger than those of neutral Ser. These results provide useful insights for the rational design and development of graphene-based sensors for the two forms of Ser by introducing appropriate doped atoms. Ti and Fe are suggested to be the best choices among all doped atoms for the anionic Ser and neutral Ser, respectively.
      PubDate: 2016-09-06T15:39:14Z
       
 
 
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