The Journal of Chemical Physics (J Chem Phys )

Publisher: American Institute of Physics, American Institute of Physics

Description

The purpose of The Journal of Chemical Physics is to bridge a gap between journals of physics and journals of chemistry by publishing quantitative research based on physical principles and techniques, as applied to "chemical" systems. Just as the fields of chemistry and physics have expanded, so have chemical physics subject areas, which include polymers, materials, surfaces/interfaces, and biological macromolecules, along with the traditional small molecule and condensed phase systems. The Journal of Chemical Physics (JCP) is published four times per month (48 issues per year) by the American Institute of Physics.

  • Impact factor
    3.12
  • 5-year impact
    3.18
  • Cited half-life
    0.00
  • Immediacy index
    0.71
  • Eigenfactor
    0.29
  • Article influence
    1.02
  • Website
    Journal of Chemical Physics, The website
  • Other titles
    Journal of chemical physics (Online), Journal of chemical physics online
  • ISSN
    1089-7690
  • OCLC
    35131029
  • Material type
    Document, Periodical, Internet resource
  • Document type
    Internet Resource, Computer File, Journal / Magazine / Newspaper

Publisher details

American Institute of Physics

  • Pre-print
    • Author can archive a pre-print version
  • Post-print
    • Author can archive a post-print version
  • Conditions
    • Publishers version/PDF may be used on authors personal or institutional website
    • Authors own version of final article on e-print servers
    • Must link to publisher version or journal home page
    • Publisher copyright and source must be acknowledged
    • NIH-funded articles are automatically deposited with PubMed Central with open access after 12 months
    • Authors may choose the Author Select open access option at an additional charge
    • For Medical Physics see AAPM policy
  • Classification
    ​ green

Publications in this journal

  • [Show abstract] [Hide abstract]
    ABSTRACT: The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C2H5OCHO, yet reported is presented over the wavelength range 115.0–275.5 nm (10.75–4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20–50 km).
    The Journal of Chemical Physics 09/2014; 141(10):104311.
  • [Show abstract] [Hide abstract]
    ABSTRACT: Theoretical studies on the structure, stability, and magnetic properties of icosahedral TM13 (TM = Fe, Co, Ni) clusters, deposited on pristine (defect free) and defective graphene sheet as well as graphene flakes, have been carried out within a gradient corrected density functional framework. The defects considered in our study include a carbon vacancy for the graphene sheet and a five-membered and a seven-membered ring structures for graphene flakes (finite graphene chunks). It is observed that the presence of defect in the substrate has a profound influence on the electronic structure and magnetic properties of graphene-transition metal complexes, thereby increasing the binding strength of the TM cluster on to the graphene substrate. Among TM13 clusters, Co13 is absorbed relatively more strongly on pristine and defective graphene as compared to Fe13 and Ni13 clusters. The adsorbed clusters show reduced magnetic moment compared to the free clusters.
    The Journal of Chemical Physics 08/2014; 141(7):074707.
  • [Show abstract] [Hide abstract]
    ABSTRACT: Nanoporous graphene (NPG) shows tremendous promise as an ultra-permeable membrane for water desalination thanks to its atomic thickness and precise sieving properties. However, a significant gap exists in the literature between the ideal conditions assumed for NPG desalination and the physical environment inherent to reverse osmosis (RO) systems. In particular, the water permeability of NPG has been calculated previously based on very high pressures (1000–2000 bars). Does NPG maintain its ultrahigh water permeability under real-world RO pressures (<100 bars)? Here, we answer this question by drawing results from molecular dynamics simulations. Our results indicate that NPG maintains its ultrahigh permeability even at low pressures, allowing a permeate water flux of 6.0 l/h-bar per pore, or equivalently 1041 ± 20 l/m2-h-bar assuming a nanopore density of 1.7 × 10^13 cm−2.
    The Journal of Chemical Physics 08/2014; 141(074704).
  • [Show abstract] [Hide abstract]
    ABSTRACT: We investigate the exciton dynamics under temperature difference with the hierarchical equations of motion. Through a nonperturbative simulation of the transient absorption of a heterogeneous trimer model, we show that the temperature difference causes exciton population redistribution and affects the exciton transfer time. It is found that one can reproduce not only the exciton population redistribution but also the change of the exciton transfer time induced by the temperature difference with a proper tuning of the site energies of the aggregate. In this sense, there exists a site energy shift equivalence for any temperature difference in a broad range. This phenomenon is similar to the Seebeck effect as well as spin Seebeck effect and can be named as exciton Seebeck effect.
    The Journal of Chemical Physics 08/2014; 141(5):054105.
  • [Show abstract] [Hide abstract]
    ABSTRACT: Peptide- or protein-induced curvatures of lipid membranes may be studied in molecular dynamics (MD) simulations. In these, membranes are usually modeled as infinitely extended bilayers by using periodic boundary conditions. However, the enforced periodicity results in an underestimation of the bending power of peptides, unless the patch size is much larger than the induced curvature radii. In this letter, we propose a novel approach to evaluate the bending power of a given distribution and/or density of peptides based on the use of flat open-edged lipid patches. To ensure long-lived metastable structures, the patch rim is stabilized in MD simulations by a local enrichment with short-chain lipids. By combining the theory of continuum elastic media with MD simulations, we prove that open-edged patches evolve from a planar state to a closed vesicle, with a transition rate that strongly depends on the concentration of lipid soluble peptides. For close-to-critical values for the patch size and edge energy, the response to even small changes in peptide concentration adopts a transition-like behavior (buckling instability). The usage of open-edged membrane patches amplifies the bending power of peptides, thereby enabling the analysis of the structural properties of membrane-peptide systems. We applied the presented method to investigate the curvature induced by aggregating β -amyloid peptides, unraveling a strong sensitivity of membrane deformation to the peptide concentration.
    The Journal of Chemical Physics 07/2014;
  • [Show abstract] [Hide abstract]
    ABSTRACT: The thermal radiation from small, laser heated, positively charged niobium clusters has been measured. The emitted power was determined by the quenching effect on the metastable decay, employing two different experimental protocols. The radiative power decreases slightly with cluster size and shows no strong size-to-size variations. The magnitude is 40–50 keV/s at the timescale of several microseconds, which is the measured crossover time from evaporative to radiative cooling.
    The Journal of Chemical Physics 07/2014; 141(2):024302.

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