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  Subjects -> PHYSICS (Total: 804 journals)
    - ELECTRICITY AND MAGNETISM (9 journals)
    - MECHANICS (20 journals)
    - NUCLEAR PHYSICS (49 journals)
    - OPTICS (89 journals)
    - PHYSICS (584 journals)
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    - THERMODYNAMICS (31 journals)

PHYSICS (584 journals)                  1 2 3 | Last

Showing 1 - 200 of 741 Journals sorted alphabetically
Acta Acustica united with Acustica     Full-text available via subscription   (Followers: 5)
Acta Mechanica     Hybrid Journal   (Followers: 17)
Acta Scientifica Naturalis     Open Access  
Advanced Composite Materials     Hybrid Journal   (Followers: 56)
Advanced Functional Materials     Hybrid Journal   (Followers: 41)
Advanced Materials     Hybrid Journal   (Followers: 209)
Advanced Science Focus     Free   (Followers: 2)
Advanced Structural and Chemical Imaging     Open Access   (Followers: 2)
Advances in Condensed Matter Physics     Open Access   (Followers: 6)
Advances in Exploration Geophysics     Full-text available via subscription   (Followers: 2)
Advances in Geophysics     Full-text available via subscription   (Followers: 5)
Advances in High Energy Physics     Open Access   (Followers: 14)
Advances in Imaging and Electron Physics     Full-text available via subscription   (Followers: 2)
Advances in Materials Physics and Chemistry     Open Access   (Followers: 15)
Advances in Natural Sciences: Nanoscience and Nanotechnology     Open Access   (Followers: 11)
Advances in OptoElectronics     Open Access   (Followers: 3)
Advances In Physics     Hybrid Journal   (Followers: 7)
Advances in Physics Theories and Applications     Open Access   (Followers: 7)
Advances in Remote Sensing     Open Access   (Followers: 25)
AIP Advances     Open Access   (Followers: 9)
AIP Conference Proceedings     Full-text available via subscription   (Followers: 3)
American Journal of Condensed Matter Physics     Open Access   (Followers: 3)
American Journal of Signal Processing     Open Access   (Followers: 8)
Analysis and Mathematical Physics     Hybrid Journal   (Followers: 1)
Annalen der Physik     Hybrid Journal   (Followers: 3)
Annales Geophysicae (ANGEO)     Open Access   (Followers: 13)
Annales Henri PoincarĂ©     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  
Annual Reports on NMR Spectroscopy     Full-text available via subscription   (Followers: 2)
Annual Review of Analytical Chemistry     Full-text available via subscription   (Followers: 9)
Annual Review of Condensed Matter Physics     Full-text available via subscription   (Followers: 1)
Annual Review of Materials Research     Full-text available via subscription   (Followers: 5)
APL Materials     Open Access   (Followers: 7)
Applied Composite Materials     Hybrid Journal   (Followers: 40)
Applied Physics A     Hybrid Journal   (Followers: 6)
Applied Physics Frontier     Open Access   (Followers: 1)
Applied Physics Letters     Hybrid Journal   (Followers: 30)
Applied Physics Research     Open Access   (Followers: 4)
Applied Physics Reviews     Hybrid Journal   (Followers: 10)
Applied Radiation and Isotopes     Hybrid Journal   (Followers: 6)
Applied Remote Sensing Journal     Open Access   (Followers: 25)
Applied Spectroscopy     Full-text available via subscription   (Followers: 22)
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: 6)
Astronomy and Astrophysics Review     Hybrid Journal   (Followers: 4)
Astrophysical Journal Supplement Series     Full-text available via subscription   (Followers: 4)
Atoms     Open Access  
Attention, Perception & Psychophysics     Full-text available via subscription   (Followers: 7)
Autonomous Mental Development, IEEE Transactions on     Hybrid Journal   (Followers: 6)
Axioms     Open Access  
Bangladesh Journal of Medical Physics     Open Access  
Bauphysik     Hybrid Journal   (Followers: 2)
Biomaterials     Hybrid Journal   (Followers: 37)
Biomedical Engineering, IEEE Reviews in     Full-text available via subscription   (Followers: 15)
Biomedical Engineering, IEEE Transactions on     Hybrid Journal   (Followers: 23)
Biophysical Reviews     Hybrid Journal  
Biophysical Reviews and Letters     Hybrid Journal   (Followers: 2)
BMC Biophysics     Open Access   (Followers: 5)
Boson Journal of Modern Physics     Open Access  
Brazilian Journal of Physics     Hybrid Journal  
Broadcasting, IEEE Transactions on     Hybrid Journal   (Followers: 8)
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 FĂ­sica     Open Access  
Canadian Journal of Physics     Full-text available via subscription   (Followers: 1)
Case Studies in Nondestructive Testing and Evaluation     Open Access   (Followers: 3)
Cells     Open Access   (Followers: 1)
CERN courier. International journal of high energy physics     Free   (Followers: 5)
Chemical Physics of Solid Surfaces     Full-text available via subscription  
Chinese Journal of Astronomy and Astrophysics     Full-text available via subscription   (Followers: 3)
Chinese Journal of Chemical Physics     Hybrid Journal   (Followers: 1)
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 Computational Physics     Full-text available via subscription   (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: 1)
Complex Analysis and its Synergies     Open Access   (Followers: 1)
Composites Part A : Applied Science and Manufacturing     Hybrid Journal   (Followers: 163)
Composites Part B : Engineering     Hybrid Journal   (Followers: 193)
Computational Astrophysics and Cosmology     Open Access  
Computational Condensed Matter     Open Access  
Computational Materials Science     Hybrid Journal   (Followers: 20)
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: 1)
Computer Physics Communications     Hybrid Journal   (Followers: 2)
Contemporary Concepts of Condensed Matter Science     Full-text available via subscription  
Contemporary Physics     Hybrid Journal   (Followers: 15)
Continuum Mechanics and Thermodynamics     Hybrid Journal   (Followers: 6)
Contributions to Plasma Physics     Hybrid Journal   (Followers: 2)
COSPAR Colloquia Series     Full-text available via subscription   (Followers: 4)
Cryogenics     Hybrid Journal   (Followers: 35)
Current Applied Physics     Full-text available via subscription   (Followers: 4)
Current Science     Open Access   (Followers: 20)
Diamond and Related Materials     Hybrid Journal   (Followers: 12)
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: 17)
EJNMMI Physics     Open Access  
Electrospinning     Open Access  
Embedded Systems Letters, IEEE     Hybrid Journal   (Followers: 31)
Energy Procedia     Open Access   (Followers: 2)
Engineering Failure Analysis     Hybrid Journal   (Followers: 64)
Engineering Fracture Mechanics     Hybrid Journal   (Followers: 21)
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: 6)
European Journal of Physics Education     Open Access   (Followers: 3)
European Physical Journal - Applied Physics     Full-text available via subscription   (Followers: 7)
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: 3)
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: 7)
Fortschritte der Physik/Progress of Physics     Hybrid Journal  
Frontiers in Physics     Open Access   (Followers: 4)
Frontiers of Materials Science     Hybrid Journal   (Followers: 3)
Frontiers of Physics     Hybrid Journal   (Followers: 1)
Fusion Engineering and Design     Hybrid Journal   (Followers: 9)
Geochemistry, Geophysics, Geosystems     Full-text available via subscription   (Followers: 24)
Geografiska Annaler, Series A: Physical Geography     Hybrid Journal   (Followers: 3)
Geophysical Research Letters     Full-text available via subscription   (Followers: 77)
Geoscience and Remote Sensing, IEEE Transactions on     Hybrid Journal   (Followers: 51)
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  
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: 7)
High Energy Density Physics     Hybrid Journal   (Followers: 1)
High Pressure Research: An International Journal     Hybrid Journal   (Followers: 4)
IEEE Journal of Quantum Electronics     Hybrid Journal   (Followers: 18)
IEEE Signal Processing Magazine     Full-text available via subscription   (Followers: 54)
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: 3)
Indian Journal of Pure & Applied Physics (IJPAP)     Open Access   (Followers: 11)
Indian Journal of Radio & Space Physics (IJRSP)     Open Access   (Followers: 12)
Industrial Electronics, IEEE Transactions on     Hybrid Journal   (Followers: 22)
Industry Applications, IEEE Transactions on     Hybrid Journal   (Followers: 5)
Infinite Dimensional Analysis, Quantum Probability and Related Topics     Hybrid Journal  
InfraMatics     Open Access  
Infrared Physics & Technology     Hybrid Journal  
Intelligent Transportation Systems Magazine, IEEE     Full-text available via subscription   (Followers: 6)
Intermetallics     Hybrid Journal   (Followers: 23)
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     Full-text available via subscription   (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: 3)
International Journal of Astronomy and Astrophysics     Open Access   (Followers: 5)
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: 36)
International Journal of Fracture     Hybrid Journal   (Followers: 11)
International Journal of Geometric Methods in Modern Physics     Hybrid Journal   (Followers: 1)
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: 15)
International Journal of Material Forming     Hybrid Journal  
International Journal of Materials and Product Technology     Hybrid Journal   (Followers: 4)
International Journal of Mechanical Sciences     Hybrid Journal   (Followers: 10)
International Journal of Mechanics and Materials in Design     Hybrid Journal   (Followers: 5)

        1 2 3 | Last

Journal Cover Chinese Journal of Chemical Physics
  [SJR: 0.277]   [H-I: 13]   [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]
  • Enhanced Electrochemical Performances of LiFePO4/C via V and F Co-doping
           for Lithium-Ion Batteries
    • Authors: Tao-tao Zhan; Chao Li, Yun-xia Jin Shun-hua Xiao
      Abstract: Based on the method of in situ polymerization synthesis combined with two-step sintering process, LiFe1−xVx(PO4)(3−y)/3Fy/C was prepared. The effects of V and F co-doping on the structure, morphology, and electrochemical performances of LiFePO4/C were investigated by X-ray diffraction, Fourier transform infrared spectra, scanning electron microscope, charge/discharge tests, and electrochemical impedance spectroscopy, respectively. The results indicated that the V and F co-doping did not destroy the olivine structure of LiFePO4/C, but it can stabilize the crystal structure, decrease charge transfer resistance, enhance Li ion diffusion velocity, further improve its cycling and high-rate capabilities of LiFePO4/C.
      PubDate: 2016-07-18T15:20:11Z
       
  • Chinese Abstracts
    • PubDate: 2016-07-18T15:20:09Z
       
  • Light-Induced Reaction of Benzene with Carbonates
    • Authors: Ming-song Ji; Chun-hua Dong, Hua-ye Zhang Xin-zheng Yang
      Abstract: We found an ultraviolet (UV)-light induced formation of biphenyl and sodium benzoate from benzene and sodium carbonate. The reaction happens in the interface of benzene and aqueous solution at the room temperature. After 5 h of UV-light exposure, 11.4% of initial amount of 4.4 g (5.0 mL) benzene are converted to biphenyl and sodium benzoate, which are distributed in benzene and aqueous solution, respectively. Using density function theory (DFT) and time dependent DFT, we have investigated the mechanism of this light-induced reaction, and found that the sodium carbonate is not only a reactant for the formation of sodium benzoate, but also a catalyst for the formation of biphenyl.
      PubDate: 2016-07-18T15:20:02Z
       
  • Controlled Synthesis of PCL/PVP Copolymer by RAFT Method and Its
           Hydrophilic Block-Dependent Micellar Behaviors
    • Authors: Rui Li; Wen-min Pang, Qing-ren Zhu Kang-ming Nie
      Abstract: A range of poly(ε-caprolactone)/poly(N-vinyl-2-pyrrolidone) amphiphilic block copolymers with well-defined hydrophilic chain length were synthesized by the living/controlled reversible addition fragmentation chain transfer polymerization method. The composition and structure of the targeted resultants were characterized with 1H NMR, 13C NMR, FT-IR spectroscopy and gel permeation chromatography. The various block copolymers were successfully employed to fabricate the spherical micelle with core-shell morphological structure. The poly(N-vinyl-2-pyrrolidone) block-dependent characteristics of the copolymeric micelles were investigated by fluorescence spectroscopy dynamic light scattering, and transmission electron microscopy. The solubilization of the hydrophobic ibuprofen as a model drug in the micelle solution was also explored. It was found that the drug loading contents are related to the micellar morphology structure determined by hydrophilic chain length in the copolymer.
      PubDate: 2016-07-18T15:19:56Z
       
  • First-Principles Investigation on Triazine Based Thermally Activated
           Delayed Fluorescence Emitters
    • Authors: Jian-zhong Fan; Shuai Qiu, Li-li Lin Chuan-kui Wang
      Abstract: Three kinds of triazine based organic molecules designed for thermally activated delayed fluorescence (TADF) emitters are investigated by first-principles calculations. An optimal Hartree-Fork (HF) method is adopted for the calculation of energy gap between the first singlet state (S1) and the first triplet state (T1). The natural transition orbital, the electron-hole (e-h) distribution and the e-h overlap diagram indicate that the S1 states for the three systems include both charge-transfer and some localized excitation component. Further quantitative analysis of the excitation property is performed by introducing the index Δr and the integral of e-h overlap S. It is found that symmetric geometry is a necessary condition for TADF emitters, which can provide more delocalized transition orbitals and consequently a small S1-T1 energy gap. Artful inserting aromatic groups between donors and acceptors can significantly enhance the oscillator strength. Finally, the energy state structures calculated with the optimal HF method is presented, which can provide basis for the study of the dynamics of excited states.
      PubDate: 2016-07-18T15:19:02Z
       
  • Virtual Screening of Human O-GlcNAc Transferase Inhibitors
    • Authors: Qing-tong Zhou; Hao-jun Liang Eugene Shakhnovich
      Abstract: O-GlcNAc transferase (OGT) is one of essential mammalian enzymes, which catalyze the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine (UDP-GlcNAc) to hydroxyl groups of serines and threonines (Ser/Thr) in proteins. Dysregulations of cellular O-GlcNAc have been implicated in diabetes, neurodegenerative disease, and cancer, which brings great interest in developing potent and specific small-molecular OGT inhibitors. In this work, we performed virtual screening on OGT catalytic site to identify potential inhibitors. 7134792 drug-like compounds from ZINC (a free database of commercially available compounds for virtual screening) and 4287550 compounds generated by FOG (fragment optimized growth program) were screened and the top 116 compounds ranked by docking score were analyzed. By comparing the screening results, we found FOG program can generate more compounds with better docking scores than ZINC. The top ZINC compounds ranked by docking score were grouped into two classes, which held the binding positions of UDP and GlcNAc of UDP-GlcNAc. Combined with individual fragments in binding pocket, de novo compounds were designed and proved to have better docking score. The screened and designed compounds may become a starting point for developing new drugs.
      PubDate: 2016-07-18T15:18:56Z
       
  • Investigation of Ultrafast Electronic Transfer Process on
           Organic/Inorganic Heterojunction by Femtosecond Transient Absorption
    • Authors: Xue-cong Li; Ning Sui, Qing-hui Liu, Qi-lin Yuan Ying-hui Wang
      Abstract: We detect a relaxation process of excited SQ02 dye in the chlorobenzene solution and anchor SQ02 on Al2O3 and TiO2 film, so as to investigate the photophysical properties of pristine SQ02 in the monodisperse system, aggregation state, and the corresponding interfacial electron transfer process. The experimental data show that the lifetime of SQ02 in the monondisperse system is ∼2.0 ns, but that of SQ02 anchored on the Al2O3 film could obviously decrease to ∼21 ps. The time of electron transfer from excited SQ02 to TiO2 film is estimated to be ∼2.6 ps and the yield of electron injection is estimated to be ∼89.1%, which matches the incident photon to current efficiency of dye-sensitized solar cell based on SQ02. In addition, some dyes are found to pack on the other dyes anchored on the nanocrystal film, and their relaxation time could reach ∼60 ps. They couldn't participate in the interfacial electron transfer, since they are far away from the TiO2 interface.
      PubDate: 2016-07-18T15:18:51Z
       
  • Computer Simulation of Thin Film Wrinkling on Elastic Substrate
    • Authors: Qian-ru Lv; Hua-ping Li, Cong-hua Lu Xue-hao He
      Abstract: Numerous theoretical and experimental efforts have been made to explain the dependence of the static wrinkling morphology on the materials' physical properties, whereas the dynamic wrinkling process remains elusive. In the present work, we design a wrinkling model consisting of a soft substrate and a graphene-like rigid thin film to investigate this dynamic process. The simulation shows that the whole wrinkling process includes three stages. At the incubation and wrinkling stages, the stress along the horizon direction of the soft substrate transfers to the stiff film. However, at the equilibrium stage, the stress of the rigid film slowly transfers back to the substrate although the total energy still decreases. It is found that the stress of the substrate concentrates at the top surface, especially at the trough, whereas the stress distribution of the film depends on direction. In the perpendicular direction, the stress at the wave's equilibrium position surpasses that at the crest and trough and, oppositely, the stress concentrates at the crest and trough in the horizon direction. Present model reproduces both wrinkling and delamination patterns and can be a powerful tool to deeply understand the structure deformation of material induced by stress release.
      PubDate: 2016-07-18T15:18:44Z
       
  • Epitaxial Growth and Thermoelectric Measurement of Bi2Te3/Sb Superlattice
           Nanowires
    • Authors: Liang Li; Si-chao Xu Guang-hai Li
      Abstract: Superlattice nanowires are expected to show further enhanced thermoelectric performance compared with conventional nanowires or superlattice thin films. We report the epitaxial growth of high density Bi2Te3/Sb superlattice nanowire arrays with a very small bilayer thickness by pulse electrodeposition. Transmission electron microscopy, selected area electron diffraction and high resolution transmission electron microscopy were used to characterize the superlattice nanowires, and Harman technique was employed to measure the figure of merit (ZT) of the superlattice nanowire array in high vacuum condition. The superlattice nanowire arrays exhibit a ZT of 0.15 at 330 K, and a temperature difference of about 6.6 K can be realized across the nanowire arrays.
      PubDate: 2016-07-18T15:18:28Z
       
  • FT-IR, XPS, and DFT Study of Adsorption Mechanism of Sodium
           Acetohydroxamate onto Goethite or Hematite
    • Authors: Meng Wang; Hui-ping Hu, Qi-yuan Chen Guang-fu Ji
      Abstract: The adsorption of sodium acetohydroxamate on the goethite or hematite surface was investigated by Fourier transform infrared spectroscopy (FT-IR), X-ray photoemission spectroscopy and periodic plane-wave density functional theory (DFT) calculations. The core-level shifts and charge transfers of the adsorbed surface iron sites calculated by DFT with periodic interfacial structures were confronted to the X-ray photoemission experiments. FT-IR results reveal that the interfacial structure of sodium acetohydroxamate adsorbed on the goethite or hematite surface may be assigned to a five-membered ring complex. In agreement with the adsorption energies determined by the DFT calculations, a five-membered ring complex is formed via bonding of one surface iron atom of goethite (101) or (100) to both oxygen atoms of hydroxamate group, and these two oxygen atoms of the hydroxamate group correspondingly attach to two neighboring iron atoms of the goethite surface. But a five-membered ring complex between two oxygen atoms of the hydroxamate group and one surface iron atom of hematite (001) is formed without any extra attachments. The calculated core-level shifts of Fe2p for the interfacial structures are correspondingly in good agreement with the experimental observed one, which confirmed the reliability of the calculated results.
      PubDate: 2016-07-18T15:17:24Z
       
  • Theoretical Study on Gas Phase Reactions of OH Hydrogen-Abstraction from
           Formyl Fluoride with Different Catalysts
    • Authors: Ding-mei Wang; Zheng-wen Long, Xing-feng Tan, Bo Long Wei-jun Zhang
      Abstract: The mechanisms and kinetics of the gas phase reactions that the hydrogen atom in formyl fluoride (FCHO) abstracted by OH in the presence of water, formic acid (FA), or sulfuric acid (SA) are theoretically investigated at the CCSD(T)/6-311++G(3df, 3pd)//M06-2X/6-311++G(3df, 3pd) level of theory. The calculated results show that the barriers of the transition states involving catalysts are lowered to −2.89, −6.25, and −7.76 kcal/mol from 3.64 kcal/mol with respect to the separate reactants, respectively, which reflects that those catalysts play an important role in reducing the barrier of the hydrogen abstraction reaction of FCHO with OH. Additionally, using conventional transition state theory with Eckart tunneling correction, the kinetic data demonstrate that the entrance channel X⋯FCHO+OH (X=H2O, FA, or SA) is significantly more favorable than the pathway X⋯OH+FCHO. Moreover, the rate constants of the reactions of FCHO with OH radical with H2O, FA, or SA introduced are computed to be smaller than that of the naked OH+FCHO reaction because the concentration of the formed X⋯FCHO or X⋯OH complex is quite low in the atmosphere.
      PubDate: 2016-07-18T15:17:16Z
       
  • Comparative Theoretical Studies on Several Energetic Substituted
           Dioxin-imidazole Derivatives
    • Authors: Mei Zheng; Xiao-hong Li, Hong-ling Cui Rui-zhou Zhang
      Abstract: The molecular structures, infrared spectra, heats of formation (HOFs), detonation properties, chemical and thermal stabilities of several tetrahydro-[1,4]dioxino[2,3-d:5,6-d′] diimidazole derivatives with different substituents were studied using DFT-B3LYP method. The properties of the compounds with different groups such as -NO2, -NH2, -N3, and -ONO2 were further compared. The -NO2 and -ONO2 groups are effective substituents for increasing the densities of the compounds, while the substitution of -N3 group can produce the largest HOF. The compound with -NO2 group has the same detonation properties as 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane, while the compound with -ONO2 group has lower detonation properties than those of hexahydro-1,3,5-trinitro-1,3,5-triazine. The nature bond orbital analysis reveals that the relatively weak bonds in the molecules are the bonds between substituent groups and the molecular skeletons as well as C–O bonds in the dioxin rings. The electron withdrawing groups (-NO2, -N3, and -ONO2) have inductive effects on the linkages between the groups and molecular skeletons. In addition, researches show that the electronegativities of the groups are related with the stabilities of the compounds. Considering detonation performance and thermal stability, the 1,5-dinitro-2,6-bis(trinitromethyl)-3a,4a,7a,8a-tetrahydro-[1,4]dioxino-[2,3-d:5,6-d′] diimidazole satisfies the requirements of high energy density materials.
      PubDate: 2016-07-18T15:17:10Z
       
  • Ordered Toroid Structures of Nanoparticles in Self-attractive Semiflexible
           Polymer/Nanoparticle Composites
    • Authors: Zhi-yong Yang; Ai-hua Chai, Ping Li Yong-fu Yang
      Abstract: By employing dynamic Monte Carlo simulations, we investigate a coil-to-toroid transition of self-attractive semiflexible polymers and the spatial distributions of nanoparticles in self-attractive semiflexible polymer/nanoparticle composites. The conformation of self-attractive semiflexible polymers depends on bending energy and self-attractive interactions between monomers in polymer chains. A three-stage process of toroid formation for self-attractive semiflexible chains is shown: several isolated toroids, a loose toroid structure, and a compact toroid structure. Utilizing the compact toroid conformations of self-attractive semiflexible chains, we can control effectively the spatial distributions of nanoparticles in self-attractive semiflexible polymer nanocomposites, and an unconventional toroid structure of nanoparticles is observed.
      PubDate: 2016-07-18T15:17:04Z
       
  • Theoretical Studies on Mechanism and Rate Constant of Gas Phase Hydrolysis
           of Glyoxal Catalyzed by Sulfuric Acid
    • Authors: Ming-qiang Huang; Shun-you Cai, Ying-min Liao, Wei-xiong Zhao, Chang-jin Hu, Zhen-ya Wang Wei-jun Zhang
      Abstract: The gas phase hydration of glyoxal (HCOCHO) in the presence of sulfuric acid (H2SO4) were studied by the high-level quantum chemical calculations with M06-2X and CCSD(T) theoretical methods and the conventional transition state theory (CTST). The mechanism and rate constant of the five different reaction paths are considered corresponding to HCOCHO+H2O, HCOCHO+H2O⋯H2O, HCOCHO⋯H2O+H2O, HCOCHO+H2O⋯H2SO4 and HCOCHO⋯H2O+H2SO4. Results show that H2SO4 has a strong catalytic ability, which can significantly reduce the energy barrier for the hydration reaction of glyoxal. The energy barrier of hydrolysis of glyoxal in gas phase is lowered to 7.08 kcal/mol from 37.15 kcal/mol relative to pre-reactive complexes at the CCSD(T)/6-311++G(3df, 3pd)//M06-2X/6-311++G(3df, 3pd) level of theory. The rate constant of the H2SO4 catalyzed hydrolysis of glyoxal is 1.34×10−11 cm3/(molecule·s), about 1013 higher than that involving catalysis by an equal number of water molecules, and is greater than the reaction rate of glyoxal reaction with OH radicals of 1.10×10−11 cm3/(molecule·s) at the room temperature, indicating that the gas phase hydrolysis of glyoxal of H2SO4 catalyst is feasible and could compete with the reaction glyoxal+OH under certain atmospheric conditions. This study may provide useful information on understanding the mechanistic features of inorganic acid-catalyzed hydration of glyoxal for the formation of oligomer.
      PubDate: 2016-07-18T15:16:57Z
       
  • Isotope Effects on Two-Photon Population Transfer Processes of HF and DF
    • Authors: Yu-hui Pang; Bin-bin Wang, Yong-chang Han, Shu-lin Cong Ying-yu Niu
      Abstract: The isotope effects of XF (X=H, D) on the population transfer process via two-photon resonance excitation are investigated by solving the time-dependent Schrödinger equation. The vibrational levels υ=0 and 2 of the ground electronic state are taken to be the initial and target states, respectively, for the two molecular systems. The influences of the field peak amplitude and pulse duration on the population transfer process are discussed in detail. The pulse duration is required to be longer than 860 fs for the DF molecule to achieve a relatively high transfer probability (more than 80%), while the one for the HF molecule is just required to be longer than 460 fs. Moreover, the intermediate level υ=1 and the higher level υ=3 may play more important roles in the two-photon resonance process for the DF molecule, compared to the roles in the process for the HF molecule.
      PubDate: 2016-07-18T15:15:57Z
       
  • Spin Polarization at Organic-Ferromagnetic Interface: Effect of Contact
           Configuration
    • Authors: Ying Li; Guang-ping Zhang, Zhen Xie, Zhao Zhang, Jun-feng Ren, Chuan-kui Wang Gui-chao Hu
      Abstract: Based on ab initio theory, the interfacial spin polarization of a benzene-dithiolate molecule vertically adsorbed on a nickel surface is investigated by adopting different microscopic contact configurations. The results demonstrate a strong dependence of the interfacial spin polarization on the contact configuration, where the sign of spin polarization may vary from positive to negative with the change of contact configuration. By analyzing the projected density of states, an interfacial orbital hybridization between the 3d orbital of the nickel atom and the sp3 hybridized orbital of the sulfur atom is observed. We also simulated the interfacial adsorption in mechanically controllable break junction experiments. The magnetoresistance obtained from Julliere model is about 27% based on the calculated interfacial spin polarization, which is consistent with experimental measurement.
      PubDate: 2016-07-18T15:15:51Z
       
  • Morphology and Growth Process of Bat-like ZnO Crystals by Thermal
           Evaporation
    • Authors: Pin Gao; Kai Wang, Chao Huang, Lu Meng Fa-qiang Xu
      Abstract: A novel bat-like ZnO nanostructure was synthesized on the silicon substrate by simple thermal evaporation of zinc powders without any catalyst. Each bat-like nanorod (“nanobat”) is composed of a hexagonal head, a continuous neck and a thin handle. High-resolution transmission electron microscopy and selected area electron diffraction results reveal the single-crystalline feature and the growing direction along [0001] of the nanobat. The vapor-solid mechanism was found suitable to explain the growth process of the nanobat and a schematic model was proposed in detail based on the experimental results.
      PubDate: 2016-07-18T15:15:46Z
       
  • Impact of Eu3+ Ions on Physical and Optical Properties of Li2O-Na2O-B2O3
           Glass
    • Authors: N. A. Razak; S. Hashim, M. H. A. Mhareb, Y. S. M. Alajerami, S. A. Azizan N. Tamchek
      Abstract: The lithium sodium borate glasses doped with Eu3+ ion are prepared using melt quenching technique, their structural and optical properties have been evaluated. The density of prepared glasses exhibits an inverse behavior to the molar volume ranging from 2.26 g/cm3 to 2.43 g/cm3 and 26.95 cm3/mol to 26.20 cm3/mol, respectively. The absence of sharp peaks in XRD patterns confirms the amorphous nature of the prepared glasses. The absorption spectra yield four transitions centered at 391 nm (7F0→5L6), 463 nm (7F0→5D2), 531 nm (7F0→5D1), and 582 nm (7F0→5D0). The most intense red luminescence is observed at 612 nm corresponding to 5D0→7F2 transition under 390 nm laser excitations.
      PubDate: 2016-07-18T15:15:09Z
       
  • Fabricating Nanogaps between Nanoelectrodes using Dielectrophoresis
           Technique for Molecular Fluorescence Enhancement
    • Authors: Qiu-shi Meng; Hong-bing Cai, Ke Lin, San-e Zhu, Yuan Liao, Yang Zhang, Xiao-ping Wang Zhen-chao Dong
      Abstract: Here we demonstrate the fabrication of nanometer-sized gaps by assembling single coreshell nanoparticles between metallic nanoelectrodes. Protein coated SiO2@Au coreshell nanoparticles are synthesized and positioned between fluorescent molecules-covered electrodes in a controllable way using dielectrophoretic trapping, forming nanogaps sandwiched between nanoparticle and nanoelectrodes. Preliminary photoluminescence measurements show that enhanced molecular fluorescence could be detected from the fluorescent molecules inside the nanogaps. These results pave the way for realizing electrically driven molecular fluorescence based on nanogap electrodes.
      PubDate: 2016-07-18T15:14:22Z
       
  • Preparation of Nitrogen-Doped Carbon Catalyst to Oxygen Reduction Reaction
           and Influence of Protective Gas Flowing on Its Activity
    • Authors: Zhong-ping Xiong; Yu-jun Si, Hong Yu, Min-jiao Li Mao-xue Chen
      Abstract: A non-precious metal catalyst MnHMTA/C to oxygen reduction reaction was prepared by pyrolyzing a precursor from manganese chloride, hexamethylenetetramine and acetylene black in nitrogen gas atmosphere. The effect of heat treatmenttemperature and flowing of nitrogen gas were investigated. A catalyst with the highest activity can be obtained at 700 °C. Mn(II) ion was changed to MnO in heat treatment, which improved the catalytic activity of the catalyst. Hexamethylenetetramine takes part in the formation of active site of the catalyst as its decomposed gases. The flowing of protective gas takes the decomposed gases out of the tube furnace and brings negative effect on the catalytic activity of the MnHMTA/C catalyst.
      PubDate: 2016-05-13T19:11:15Z
       
  • Performances of Five Representative Force Fields on Gaseous Amino Acids
           with Different Termini
    • Authors: Xin Chen; Zi-jing Lin
      Abstract: There is a growing interest in the study of structures and properties of biomolecules in gas phase. Applications of force fields are highly desirable for the computational efficiency of the gas phase study. To help the selection of force fields, the performances of five representative force fields for gaseous neutral, protonated, deprotonated and capped amino acids are systematically examined and compared. The tested properties include relative conformationalenergies,energy differences between cis and trans structures, the number and strength of predicted hydrogen bonds, and the quality of the optimized structures. The results of BHandHLYP/6-311++G(d,p) are used as the references. GROMOS53A6 and ENCADS are found to perform poorly for gaseous biomolecules, while the performance of AMBER99SB, CHARMM27 and OPLSAA/L are comparable when applicable. Considering the general availability of the force field parameters, CHARMM27 is the most recommended, followed by OPLSAA/L, for the study of biomolecules in gas phase.
      PubDate: 2016-05-13T19:11:02Z
       
  • Tunneling Electron Induced Fluorescence from Single Porphyrin Molecules
           Decoupled by Striped-Phase Octanethiol Self-assembled Monolayer
    • Authors: Yan-min Kuang; Yun-jie Yu, Yang Luo, Jia-zhe Zhu, Yuan Liao, Yang Zhang Zhen-chao Dong
      Abstract: We investigate tunneling electron induced luminescence from isolated single porphyrin molecules that are decoupled by striped-phase self-assembledmonolayer of octanethiol from the underneath Au(111) substrate. Intrinsic single-moleculeelectroluminescence has been realized by such decoupling at both bias polarities. The photon emission intensity acquired from the molecular lobe is found stronger than that from the molecular center. These results provide useful information on the understanding of electroluminescent behavior and mechanism in molecular tunnel junctions.
      PubDate: 2016-05-13T19:11:00Z
       
  • Photocatalytic Activity Improvement of g-C3N4 under Visible Light by
           Optimizing Preparation Conditions
    • Authors: Jian-yang Hu; Guo-li Zhu
      Abstract: Graphite-like C3N4 (g-C3N4) is an efficient visible-light-driven photocatalyst which is commonly used in pollutant degradation. The photoreactivity of g-C3N4 depends on the preparation conditions to a large extent. In this work, we linked the preparation conditions of g-C3N4 to its stability and photocatalytic activity through dye photodegradation experiments and sensitivity mathematical analyses. The sensitivity mathematical analyses show that the effect of calcination temperature is more significant than calcination time on the photoreactivity of g-C3N4. The photocatalytic activity of optimized g-C3N4 in rhodamine B (RhB) degradation under visible light was 100 times higher than that of non-optimized one. The enhanced performance can be attributed to the increased specific surface area of g-C3N4 and the increased migration velocity of photogenerated electron-hole pairs on the surface. This work deepens the understanding of the relation between preparation conditions and the charateristics of g-C3N4, and provides an extremely simple method for significantly improving the photoreactivity of g-C3N4.
      PubDate: 2016-05-13T19:10:42Z
       
  • Raman Spectra of Liquid Nitromethane under Singly Shocked Conditions
    • Authors: Ya-ping Wang; Fu-sheng Liu, Qi-jun Liu Ning-chao Zhang
      Abstract: Raman spectra of liquid nitromethane were measured in single-shock experiments using transient Raman scattering system with high sensitivity. The measurement system was combined with a two-stage light gas gun to interrogate the vibrational mode-dependent behaviors of shock-compressed nitromethane molecules. Up to 12 GPa, all Raman peaks were able to be clearly detected, and showed the shock-induced shifting and broadening, but no signs of chemical changes occurred in the sample. Thus, it is concluded that chemical reactions could not be initiated in singly-shocked nitromethane below 12 GPa.
      PubDate: 2016-05-13T19:10:35Z
       
  • Substituent Effects on Reduction Potentials of Meta-substituted and
           Para-substituted Benzylideneanilines
    • Authors: Lin-yan Wang; Chao-tun Cao Chen-zhong Cao
      Abstract: Effects of meta-substituent of 3,4′/4,3′/3,3′-substituted benzylideneanilines (XBAYs) on the electrochemical reduction potentials (E(Red)) were investigated, in which 49 samples of target compounds were synthesized, and their reduction potentials were measured by cyclic voltammetry. The substituent effects on the E(Red) of target compounds were analyzed and an optimality equation with four parameters (Hammett constant σ of X, Hammett constant σ of Y, excited-state substituent constant σCCex of X, and the substituent specific cross-interaction effect ΔσCCex 2 between X and Y) was obtained. The results show that the factors affecting the E(Red) of 3,4′/4,3′/3,3′-substituted XBAYs are different from those of 4,4′-substituted XBAYs. For 3,4′/4,3′/3,3′-substituted XBAYs, σ(X) and σ(Y) must be employed, and the contribution of ΔσCCex 2 is important and not negligible. Compared with 4,4′-substituted XBAYs, X group contributes less to 3,4′/4,3′/3,3′-substituted XBAYs, while Y group contributes more to them. Additionally, it was observed that either para-substituted XBAYs or meta-substituted XBAYs, the substituent effects of X are larger than those of Y on the E(Red) of substituted XBAYs.
      PubDate: 2016-05-13T19:10:29Z
       
 
 
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