International Journal of Quantum Chemistry

Cover image for Vol. 116 Issue 17

Impact Factor: 2.184

ISI Journal Citation Reports © Ranking: 2015: 17/35 (Physics Atomic Molecular & Chemical); 19/101 (Mathematics Interdisciplinary Applications); 77/144 (Chemistry Physical)

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. Gas phase electronic structure of the 3d metal monoacetylides (MCCH, M = Sc .. Zn)

    Shelby D. Dickerson and Nathan J. DeYonker

    Version of Record online: 19 JUL 2016 | DOI: 10.1002/qua.25206

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    The physical properties of gas phase metal monoacetylide (M[BOND]CCH, where M = Sc–Zn) molecules have been evaluated with coupled cluster theory and multireference configuration interaction. Some of the MCCH molecules share a trait with their isoelectronic metal monocyanide counterparts: profound multireference character and low-lying excited electronic states. Members of the MCCH series likely exist as relevant astrochemicals and could be involved in prebiotic reactions.

  2. Revisiting alternative pathways in the Fischer–Tropsch process: Accurate density functional theory calculations on “magic” Ru12 clusters

    Andrew Mahler and Benjamin G. Janesko

    Version of Record online: 15 JUL 2016 | DOI: 10.1002/qua.25200

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    Understanding the surface interactions between involved in heterogenous catalysis is of vital importance to the development and optimization of catalytic materials. This article reviews challenges in the cluster model for surface interactions and examines the role of hydrogen in CO dissociation using multiple density functional theory approximations.

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    Computational electrochemistry of doped graphene as electrocatalytic material in fuel cells

    Gianluca Fazio, Lara Ferrighi, Daniele Perilli and Cristiana Di Valentin

    Version of Record online: 13 JUL 2016 | DOI: 10.1002/qua.25203

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    Non-metal doped graphene has great potential to replace platinum as electrode material in energy-related devices. Quantum chemical simulation of a prototypical fuel cell is a powerful tool to understand the electrochemical processes at the cathode (oxygen reduction reaction) and at the anode (methanol oxidation reaction) and to design novel and efficient electrocatalytic materials.

  4. Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data

    Andrea Salvadori, Gianluca Del Frate, Marco Pagliai, Giordano Mancini and Vincenzo Barone

    Version of Record online: 13 JUL 2016 | DOI: 10.1002/qua.25207

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    The massive evolution of three dimensional interactive computer graphics and Immersive Virtual Reality (IVR) technologies offers nowadays interesting opportunities in molecular representation. This contribution presents a new molecular viewer, called Caffeine, specifically designed to exploit the latest IVR technologies, highlighting its applications in the visualization and analysis of data coming from QM and MM computations.

  5. Comparative QM/MM studies of H2 adsorption on lithium doped single walled armchair and zigzag nanotubes: SiCNT, GeCNT, and SnCNT

    Pabitra Narayan Samanta and Kalyan Kumar Das

    Version of Record online: 13 JUL 2016 | DOI: 10.1002/qua.25208

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    Hydrogen has the potential to replace fossil fuel and changing the current energy landscape. However, its use is not practical until technology that allows storing hydrogen in a way that it can be easily retrieved, as and when necessary, is established. Several pristine or doped nanotubes can act as hydrogen storage materials. The H2 storage capabilities of lithium doped nanotubes of silicon, germanium, and tin carbides can be studied by means of quantum mechanical /molecular mechanics calculations.