International Journal of Quantum Chemistry

Cover image for Vol. 115 Issue 15

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. You have free access to this content
    High-temperature superconductivity and long-range order in strongly correlated electronic systems

    Lawrence J. Dunne

    Article first published online: 1 JUL 2015 | DOI: 10.1002/qua.24959

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    The quest to obtain an understanding of the “electronic” mechanism of high-temperature superconductivity in strongly correlated systems such as the cuprates has been one of the main goals of condensed matter science for nearly three decades. A widely held view is that hole-doped cuprates have a condensate wave function with a d-wave symmetry shown above. This review discusses how this might arise in strongly correlated alternant systems and presents predictions for some selected thermal properties.

  2. The Bravyi–Kitaev transformation: Properties and applications

    Andrew Tranter, Sarah Sofia, Jake Seeley, Michael Kaicher, Jarrod McClean, Ryan Babbush, Peter V. Coveney, Florian Mintert, Frank Wilhelm and Peter J. Love

    Article first published online: 1 JUL 2015 | DOI: 10.1002/qua.24969

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    Quantum chemistry is a promising application of quantum computation. To calculate the energy of electrons in molecules exactly and efficiently is possible on future quantum computers, but not using current conventional methods. The quantum algorithms developed for this purpose include new methods for handling the antisymmetry of the electron wavefunction. This article discusses one such method in detail together with the results of its application to the simulation of methane.

  3. Quantum-matter photonic framework perspective of chemical processes: Entanglement shifts in HCN/CNH isomerization

    Orlando Tapia

    Article first published online: 30 JUN 2015 | DOI: 10.1002/qua.24962

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    Electromagnetic radiation probes any electronuclear quantum (q-) state. Different frequencies produce particular q-states views. Atto-second pulses generate packets with very high frequency. The interaction of radiation with matter generates coherent states and a host of new frequencies are shinned back carrying information on the probed q-state. Pushing probes frequencies to resonate with a spectral region covered by the transition state in a chemical reaction will yield definite influence on said reaction via transient q-transition state structures.

  4. Computational study on the interactions of mustard gas with cucurbituril macrocycles

    Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Hiroshi Mizuseki and Yoshiyuki Kawazoe

    Article first published online: 25 JUN 2015 | DOI: 10.1002/qua.24964

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    Macrocyclic host molecules are successfully used to sense and encapsulate gas molecules, even at low concentration and in near room temperature. Organic supramolecules, for example, Cucurbit[n]urils, are of particular interest for this role. Density functional theory calculations provide insight into the binding ability of toxic mustard gas on cucurbituril, and suggest that oxygen-mustard is an effective model system to experimentally study the absorption properties of the much more toxic sulfur-mustard gas.