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  Subjects -> PHYSICS (Total: 796 journals)
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PHYSICS (579 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: 60)
Advanced Functional Materials     Hybrid Journal   (Followers: 43)
Advanced Materials     Hybrid Journal   (Followers: 209)
Advanced Science Focus     Free   (Followers: 3)
Advanced Structural and Chemical Imaging     Open Access   (Followers: 2)
Advances in Condensed Matter Physics     Open Access   (Followers: 7)
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: 17)
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: 4)
Advances In Physics     Hybrid Journal   (Followers: 13)
Advances in Physics Theories and Applications     Open Access   (Followers: 13)
Advances in Physics: X     Open Access  
Advances in Remote Sensing     Open Access   (Followers: 31)
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: 3)
American Journal of Signal Processing     Open Access   (Followers: 9)
Analysis and Mathematical Physics     Hybrid Journal   (Followers: 2)
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: 43)
Applied Physics A     Hybrid Journal   (Followers: 7)
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: 91)
Astronomy and Astrophysics Review     Hybrid Journal   (Followers: 6)
Astrophysical Journal Supplement Series     Full-text available via subscription   (Followers: 5)
Atoms     Open Access  
Attention, Perception & Psychophysics     Full-text available via subscription   (Followers: 8)
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)
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: 29)
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: 9)
Bulletin of Materials Science     Open Access   (Followers: 40)
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: 1)
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: 3)
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: 1)
Composites Part A : Applied Science and Manufacturing     Hybrid Journal   (Followers: 159)
Composites Part B : Engineering     Hybrid Journal   (Followers: 202)
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: 2)
Computer Physics Communications     Hybrid Journal   (Followers: 4)
Contemporary Concepts of Condensed Matter Science     Full-text available via subscription  
Contemporary Physics     Hybrid Journal   (Followers: 16)
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: 5)
Cryogenics     Hybrid Journal   (Followers: 44)
Current Applied Physics     Full-text available via subscription   (Followers: 4)
Current Science     Open Access   (Followers: 39)
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: 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: 8)
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: 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: 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: 84)
Geoscience and Remote Sensing, IEEE Transactions on     Hybrid Journal   (Followers: 150)
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: 2)
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: 21)
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: 3)
Indian Journal of Biochemistry and Biophysics (IJBB)     Open Access   (Followers: 3)
Indian Journal of Physics     Hybrid Journal   (Followers: 5)
Indian Journal of Pure & Applied Physics (IJPAP)     Open Access   (Followers: 14)
Indian Journal of Radio & Space Physics (IJRSP)     Open Access   (Followers: 17)
Industrial Electronics, IEEE Transactions on     Hybrid Journal   (Followers: 26)
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  
Intelligent Transportation Systems Magazine, IEEE     Full-text available via subscription   (Followers: 8)
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     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: 8)
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: 35)
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: 16)
International Journal of Material Forming     Hybrid Journal  
International Journal of Materials and Product Technology     Hybrid Journal   (Followers: 4)

        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]
  • 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
  • A Reflectron Time-of-Flight Mass Spectrometer with a Nano-Electrospray
           Ionization Source for Study of Metal Cluster Compounds
    • Authors: Xiao-hu Wu; Hua Xie, Zhi-ling Liu, Hai-feng Su, Shui-chao Lin Zi-chao Tang
      Abstract: An experiment facility has been set up for the study of metal cluster compounds in our laboratory, which consists of a nano-electrospray ionization source, an ion transmission and focus system, and a reflectron time-of-flight mass spectrometer. Taking advantage of the nano-electrospray ionization source, polyvalent ions are usually produced in the “ionization” process and the obtained mass resolution of the equipment is over 8000. The molecular ion peaks of metal cluster compounds [Au 20(PPhpy2)10Cl2](SbF6)4, where PPhpy2=bis(2-pyridyl)phenylphosphine, and [Au 6 Ag 2(C)L6](BF4)4, where L=2-(diphenylphosphino)-5-methylpyridine, are distinguished in the respective mass spectrum, accompanied by some fragment ion peaks. In addition, the mass-to-charge ratios of the parent ions are determinated. Preliminary results suggest that the device is a powerful tool for the study of metal cluster compounds. It turns out that the information obtained by the instrumentation serves as an essential supplement to single crystal X-ray diffraction for structure characterization of metal cluster compounds.
      PubDate: 2016-09-06T15:39:08Z
  • Depolymerization of Organosolv Lignin over Silica-alumina Catalysts
    • Authors: Qing-yun Wu; Long-long Ma, Jin-xing Long, Ri-yang Shu, Qi Zhang, Tie-jun Wang Ying Xu
      Abstract: Efficient conversion of lignin to fine chemicals and biofuel become more and more attractive in biorefinery. In this work, we used a series of silica-alumina catalysts (i.e., SiO2-Al2O3, HY, Hβ, and HZSM-5) to degrade lignin into arenes and phenols. The relationship between the catalyst structure and lignin depolymerization performance was investigated. The results showed that both acidity and pore size of the catalyst could influence the conversion of lignin. In the volatilizable product, phenols were identified as the main phenolic monomers via gas chromatography-mass spectrometer. SiO2-Al2O3 was the most efficient catalyst, giving 90.96% degree of conversion, 12.91% yield of phenols, and 2.41% yield of arenes in ethanol at 280 °C for 4 h. The Fourier transform infrared spectroscopy and 1H nuclear magnetic resonance spectroscopy analysis demonstrated that deoxygenation and alkylation occurred in this process. The effect of solvents was also investigated and the results showed that ethanol was the most efficient solvent.
      PubDate: 2016-09-06T15:39:01Z
  • Catalytic Transformation of Oxygenated Organic Compounds into Pure
    • Authors: He Xue; Jun-xu Liu, Tong-yan Xia Quan-xin Li
      Abstract: The continual growth in transportation fuels and more strict environmental legislations have led to immense interest in developing green biomass energy. In this work, a proposed catalytic transformation of oxygenated organic compounds (related to bio-oil) into pure hydrogen was desighed, involving the catalytic reforming of oxygenated organic compounds to hydrogen-rich mixture gas followed by the conversion of CO to CO2 via the water gas reaction and the removal of CO2. The optimization of the different reforming catalyst, the reaction conditions as well as various sources of oxygenated organic compounds were investigated in detail. The production of pure hydrogen, with the H2 content up to 99.96% and the conversion of 97.1%, was achieved by the integrated catalytic transformation. The reaction pathways were addressed based on the investigation of decomposition, catalytic reforming, and the water gas reaction.
      PubDate: 2016-09-06T15:38:54Z
  • Intermolecular Vibrational Energy Transfers in Melts and Solutions
    • Authors: Yu-neng Shen; Bo Jiang, Chuan-qi Ge, Gang-hua Deng, Hai-long Chen, Xue-ming Yang, Kai-jun Yuan Jun-rong Zheng
      Abstract: Resonant and nonresonant intermolecular vibrational energy transfers in Gdm-SCN/KSCN=1/1, GdmSCN/KS13CN=1/1 and GdmSCN/KS13C15N=1/1 mixed crystals in melts and in aqueous solutions are studied with the two dimensional infrared spectroscopy. The energy transfers in the samples are slower with a larger energy donor/acceptor gap, independent of the Raman spectra. The energy gap dependences of the nonresonant energy transfers cannot be described by the phonon compensation mechanism. Instead, the experimental energy gap dependences can be quantitatively described by the dephasing mechanism. Temperature dependences of resonant and nonresonant energy transfer rates in the melts are also consistent with the prediction of the dephasing mechanism. The series of results suggest that the dephasing mechanism can be dominant not only in solutions, but also in melts (pure liquids without solvents), only if the molecular motions (translations and rotations) are much faster than the nonresonant energy transfer processes.
      PubDate: 2016-09-06T15:38:41Z
  • Effects of Activation Atmospheres on Structure and Activity of Mo-based
           Catalyst for Synthesis of Higher Alcohols
    • Authors: Ji-long Zhou; Wei Xie, Song Sun, Li-li Ji, Li-rong Zheng, Chen Gao Jun Bao
      Abstract: Activated carbon supported Mo-based catalysts were prepared and reduced under different activation atmospheres, including pure H2, syngas (H2/CO=2/1), and pure CO. The catalysts structures were characterized by X-ray diffraction , X-ray absorption fine structure, and in situ diffuse reflectance infrared Fourier transform spectroscopy. The catalytic performance for the higher alcohol synthesis from syngas was tested. The pure H2 treatment showed a high reduction capacity. The presence of a large amount of metallic Co0 and low valence state Mo φ+ (0
      PubDate: 2016-09-06T15:38:30Z
  • First-Principles Study of Magnetism in Transition Metal Doped
           Na0.5Bi0.5TiO3 System
    • Authors: Lin Ju; Tong-shuai Xu, Yong-jia Zhang Li Sun
      Abstract: The origins of magnetism in transition-metal doped Na 0.5Bi0.5TiO3 system are investigated by ab initio calculations. The calculated results indicate that a transition-metal atom substitution for a Ti atom produces magnetic moments, which are due to the spin-polarization of transition-metal 3d electrons. The characteristics of exchange coupling are also calculated, which shows that in Cr-/Mn-/Fe-/Co- doped Na 0.5Bi0.5TiO3 system, the antiferromagnetic coupling is favorable. The results can successfully explain the experimental phenomenon that, in Mn-/Fe- doped Na 0.5Bi0.5TiO3 system, the ferromagnetism disappears at low temperature and the paramagnetic component becomes stronger with the increase of doping concentration of Mn/Fe/Co ions. Unexpectedly, we find the Na 0.5Bi0.5Ti0.67V0.33iO3 system with ferromagnetic coupling is favorable and produces a magnetic moment of 2.00 µB, which indicates that low temperature ferromagnetism materials could be made by introducing V atoms in Na 0.5Bi0.5TiO3. This may be a new way to produce low temperature multiferroic materials.
      PubDate: 2016-09-06T15:38:24Z
  • Electronic Structures and Thermoelectric Properties of Two-Dimensional
           MoS2/MoSe2 Heterostructures
    • Authors: Tian-min Wu; Rui-xue Xu, Xiao Zheng Wei Zhuang
      Abstract: Thermoelectric properties of bulk and bilayer two-dimensional (2D) MoS2/MoSe2 heterostructures are investigated using density functional theory in conjunction with semiclassical Boltzmann transport theory. It is predicted that the bulk 2D heterostructures could considerably enhance the thermoelectric properties as compared with the bulk MoSe2. The enhancement originates from the reduction in the band gap and the presence of interlayer van der Waals interactions. We therefore propose the 2D MoS2/MoSe2 heterostructures as a possible candidate material for thermoelectric applications.
      PubDate: 2016-09-06T15:38:18Z
  • Chinese Abstracts
    • PubDate: 2016-09-06T15:38:16Z
  • Construction and Evaluation of Merged Pharmacophore Based on Peroxisome
           Proliferator Receptor-Alpha Agonists
    • Authors: Lian-sheng Qiao; Yu-su He, Xiao-qian Huo, Lu-di Jiang, Yan-kun Chen, Xi Chen, Yan-ling Zhang Gong-yu Li
      Abstract: Pharmacophore is a commonly used method for molecular simulation, including ligand-based pharmacophore (LBP) and structure-based pharmacophore (SBP). LBP can be utilized to identify active compounds usual with lower accuracy, and SBP is able to use for distinguishing active compounds from inactive compounds with frequently higher missing rates. Merged pharmacophore (MP) is presented to integrate advantages and avoid shortcomings of LBP and SBP. In this work, LBP and SBP models were constructed for the study of peroxisome proliferator receptor-alpha (PPARα) agonists. According to the comparison of the two types of pharmacophore models, mainly and secondarily pharmacological features were identified. The weight and tolerance values of these pharmacological features were adjusted to construct MP models by single-factor explorations and orthogonal experimental design based on SBP model. Then, the reliability and screening efficiency of the best MP model were validated by three databases. The best MP model was utilized to compute PPARα activity of compounds from traditional Chinese medicine. The screening efficiency of MP model outperformed individual LBP or SBP model for PPARα agonists, and was similar to combinatorial screening of LBP and SBP. However, MP model might have an advantage over the combination of LBP and SBP in evaluating the activity of compounds and avoiding the inconsistent prediction of LBP and SBP, which would be beneficial to guide drug design and optimization.
      PubDate: 2016-09-06T15:37:58Z
  • Assessment of Contemporary Theoretical Methods for Bond Dissociation
    • Authors: Lu Li; Hong-jun Fan Hao-quan Hu
      Abstract: The density functional theory (DFT) is the most popular method for evaluating bond dissociation enthalpies (BDEs) of most molecules. Thus, we are committed to looking for alternative methods that can balance the computational cost and higher precision to the best for large systems. The performance of DFT, double-hybrid DFT, and high-level composite methods are examined. The tested sets contain monocyclic and polycyclic aromatic molecules, branched hydrocarbons, small inorganic molecules, etc. The results show that the mPW2PLYP and G4MP2 methods achieve reasonable agreement with the benchmark values for most tested molecules, and the mean absolute deviations are 2.43 and 1.96 kcal/mol after excluding the BDEs of branched hydrocarbons. We recommend the G4MP2 is the most appropriate method for small systems (atoms number≤20); the double-hybrid DFT methods are advised for large aromatic molecules in medium size (20≤atoms number≤50), and the double-hybrid DFT methods with empirical dispersion correction are recommended for long-chain and branched hydrocarbons in the same size scope; the DFT methods are advised to apply for large systems (atoms number≥50), and the M06-2X and B3P86 methods are also favorable. Moreover, the differences of optimized geometry of different methods are discussed and the effects of basis sets for various methods are investigated.
      PubDate: 2016-09-06T15:37:52Z
  • Raman Studies on Species in Single and Mixed Solutions of Molybdate and
    • Authors: Jia-liang Zhang; Jun-tao Hu Li-feng Zhang
      Abstract: Raman spectroscopy was applied to investigate the speciation in both single and mixed solutions of molybdate and vanadate at pH values from 10.0 to 1.0. Evidence was obtained for the difference of existing forms between these two elements. Vanadium mainly exists as (VO3)n n− while Mo is MoO4 2− in the pH range of 9.0–7.5. This difference is the theoretical basis for many available separation process. The species in the binary system was identified by comparing the Raman spectra with that in the single systems. Molybvanadates are formed below pH=6.5, which may partly be ascribed to the replacement of V atoms by Mo atoms in some V-O-V groups. Vanadium mainly exists as the decavanadate species in the pH range of 6.0–2.0. The predominant species of Mo are heteropolyanions having structural features of heptamolybdate rather than Mo 8O26 4− and Mo 36O112 8− which are the predominant Mo species in single solution at pH=2.0–1.0.
      PubDate: 2016-09-06T15:37:47Z
  • Theoretical Study on Mechanism and Kinetics of Reaction of O(3P) with
    • Authors: Fu-qiang Jing; Jian-wei Cao, Xiao-jun Liu, Yu-feng Hu, Hai-tao Ma Wen-sheng Bian
      Abstract: The reaction of C3H8+O(3P)→C3H7+OH is investigated using ab initio calculation and dynamical methods. Electronic structure calculations for all stationary points are obtained using a dual-level strategy. The geometry optimization is performed using the unrestricted second-order Møller-Plesset perturbation method and the single-point energy is computed using the coupled-cluster singles and doubles augmented by a perturbative treatment of triple excitations method. Results indicate that the main reaction channel is C3H8+O(3P)→i-C3H7+OH. Based upon the ab initio data, thermal rate constants are calculated using the variational transition state theory method with the temperature ranging from 298 K to 1000 K. These calculated rate constants are in better agreement with experiments than those reported in previous theoretical studies, and the branching ratios of the reaction are also calculated in the present work. Furthermore, the isotope effects of the title reaction are calculated and discussed. The present work reveals the reaction mechanism of hydrogen-abstraction from propane involving reaction channel competitions is helpful for the understanding of propane combustion.
      PubDate: 2016-09-06T15:36:28Z
  • 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
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Heriot-Watt University
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