International Journal of Quantum Chemistry

Cover image for Vol. 117 Issue 19

Impact Factor: 2.92

ISI Journal Citation Reports © Ranking: 2016: 12/100 (Mathematics Interdisciplinary Applications); 12/35 (Physics Atomic Molecular & Chemical); 58/145 (Chemistry Physical)

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. A study of entangled systems in the many-body signed particle formulation of quantum mechanics

    Jean Michel Sellier and Kristina G. Kapanova

    Version of Record online: 21 AUG 2017 | DOI: 10.1002/qua.25447

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    Recently a new formulation of quantum mechanics has been introduced, based on signed classical field-less particles interacting with an external field by means of only creation and annihilation events. In this article, the theory is extended to the case of many-body problems. The novel theory provides the ability of dealing with entangled systems in the presence of environmental noise in a time-dependent fashion. A study is presented of entangled quantum systems (a two-body systems) immersed in a controlled perturbative background, investigating the effects of various (toy) backgrounds on entangled systems.

  2. Interaction of solitons on 2-dimensional branched π-electron surface of graphene ribbons

    Volodymyr A. Sendiuk, Elena L. Pavlenko, Oksana P. Dmytrenko, Mykola P. Kulish, Oleksandr O. Viniychuk, Yaroslav O. Prostota and Olexiy D. Kachkovsky

    Version of Record online: 21 AUG 2017 | DOI: 10.1002/qua.25454

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    The charge distribution on the carbon atoms of two-dimensional conjugated system of model graphene ribbons is evaluated via first-principles calculations. The charges in the quasi-two dimensional conjugated system of the graphene ribbon are not localized on separate carbon atoms, but form one-dimensional breather or solitonic charge waves along zig-zag sides.

  3. The role of weak interactions in characterizing peptide folding preferences using a QTAIM interpretation of the Ramachandran plot (ϕ-ψ)

    Roya Momen, Alireza Azizi, Lingling Wang, Ping Yang, Tianlv Xu, Steven R. Kirk, Wenxuan Li, Sergei Manzhos and Samantha Jenkins

    Version of Record online: 17 AUG 2017 | DOI: 10.1002/qua.25456

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    The Ramachandran plot is a potent way to understand structures of biomolecules, however, their original formulation only considers backbone conformations. A new interpretation of the original Ramachandran plot (ϕ-ψ), using quantum theory of atoms in molecules, that includes a description of the weaker interactions (like H-bonds and H…H bonds) is introduced as a new tool to derive insights into the phenomenon of peptide folding.

  4. How to identify promising metal scavengers? d-penicillamine with copper as a study case

    Ana Martínez, Rubicelia Vargas and Annia Galano

    Version of Record online: 17 AUG 2017 | DOI: 10.1002/qua.25457

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    Therapeutic chelating agents can prevent the damaging effects of metal accumulation in living organisms, including humans. To do so they must present specific features. Some of them are: (i) the exergonicity of the chelating reaction; (ii) the chelating molecule can also act as a free radical scavenger; (iii) the chelating molecule can behave as an •OH inactivating ligand. The role of d-penicillamine as copper chelating agent was used as a study case.

  5. Understanding the reactivity and regioselectivity of [3 + 2] cycloaddition reactions between substituted nitrile oxides and methyl acrylate. A molecular electron density theory study

    Ibrahim Mbouombouo Ndassa, Abel Idrice Adjieufack, Joseph Mbadcam Ketcha, Slawomir Berski, Mar Ríos-Gutiérrez and Luis R. Domingo

    Version of Record online: 14 AUG 2017 | DOI: 10.1002/qua.25451

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    Density functional theory calculations provide insight into the reaction mechanism and regioselectivity of the [3 + 2] cycloaddition (32CA) reactions of three substituted nitrile oxides with methyl acrylate (MA). The presence of a bromide atom accelerates these zwitterionic-type 32CA reactions. The ortho regioselectivity depends on the nature of the R group. A bonding evolution theory study of the 32CA reaction involving the Br substituted nitrile oxide indicates that these reactions take place through a nonconcerted two-stage one-step mechanism.