Journal of Computational Chemistry

Cover image for Vol. 36 Issue 5

Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner

Impact Factor: 3.601

ISI Journal Citation Reports © Ranking: 2013: 36/148 (Chemistry Multidisciplinary)

Online ISSN: 1096-987X

Associated Title(s): International Journal of Quantum Chemistry, Wiley Interdisciplinary Reviews: Computational Molecular Science

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Recently Published Articles

  1. Ab initio calculation of anion proton affinity and ionization potential for energetic ionic liquids

    Caleb Carlin and Mark S. Gordon

    Article first published online: 23 JAN 2015 | DOI: 10.1002/jcc.23838

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    A comparison of the accuracy of MP2 and the high level coupled cluster method [CR-CC(2,3)] in predicting ionization potential and proton affinity of anions is made. The results show an increase in accuracy using CR-CC(2,3) for ionization potentials over MP2, but no significant difference in accuracy for proton affinities.

  2. H2 adsorption on Ag-nanocluster/single-walled carbon nanotube composites: A molecular dynamics study on the effects of nanocluster size, diameter, and chirality of nanotube

    Hamed Akbarzadeh and Amir Nasser Shamkhali

    Article first published online: 13 JAN 2015 | DOI: 10.1002/jcc.23817

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    H2 adsorption on (Ag-nanocluster)/(single-walled carbon nanotube) composites are studied by molecular dynamics simulation to investigate effects of nanocluster size, diameter, and chirality of nanotube. The results show that increase of nanocluster size and nanotube diameter decreases adsorption. Also, H2 adsorbates have more tendencies to the nanoclusters located on nanotubes with armchair chirality. Moreover, the effect of nanocluster size is more important than chirality of nanotube.

  3. Theoretical prediction of the host–guest interactions between novel photoresponsive nanorings and C60: A strategy for facile encapsulation and release of fullerene

    Kun Yuan, Jing-Shuang Dang, Yi-Jun Guo and Xiang Zhao

    Article first published online: 8 JAN 2015 | DOI: 10.1002/jcc.23824

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    A series of photoresponsive nanorings was designed by employing different numbers of azobenze groups as construction units of host molecules. The complexes formed with guest C60 and these hosts were investigated theoretically. Host 7, which is composed by seven azo groups and seven phenyls, is the most feasible host molecule for the encapsulation of guest C60 among all candidates; the guest C60 would be facile released from the cavity of the host 7 by configuration transformation under the 563 nm photoirradiation.

  4. van der Waals interactions are critical in Car–Parrinello molecular dynamics simulations of porphyrin–fullerene dyads

    Topi Karilainen, Oana Cramariuc, Mikael Kuisma, Kirsi Tappura and Terttu I. Hukka

    Article first published online: 8 JAN 2015 | DOI: 10.1002/jcc.23834

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    The interplay between electrostatic and van der Waals (vdW) interactions in the formation of porphyrin-fullerene (Ph–C60) dimers is still under debate despite its importance in determining the structural characteristics of these complexes, used extensively as artificial photosynthesis centers in organic solar cells. Car–Parrinello molecular dynamics (CPMD) simulations with and without empirical vdW corrections are used to study the geometry and physical properties of a Ph–C60 dyad.

  5. Energy decomposition analysis of cation–π, metal ion–lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π–π interactions

    Bhaskar Sharma, Hemant Kumar Srivastava, Gaddamanugu Gayatri and Garikapati Narahari Sastry

    Article first published online: 8 JAN 2015 | DOI: 10.1002/jcc.23827

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    The nature of cation–π, metal ion–lone pair (M–LP), hydrogen bonding (HB), charge-assisted hydrogen bonding (CAHB), and π–π interactions, has been probed through energy decomposition schemes. Although there is a mix of electrostatic, polarization, and dispersion components in all noncovalent interactions, their nature can be contrasted by comparing and contrasting the percentage contributions of these three components.

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