International Journal of Quantum Chemistry

Cover image for Vol. 115 Issue 5

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
    How quantum chemistry can solve fundamental problems in bioenergetics

    Margareta R. A. Blomberg

    Article first published online: 24 JAN 2015 | DOI: 10.1002/qua.24868

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    Cellular energy conservation and energy storage processes are important in all forms of life. Quantum chemical calculations can provide fundamental insight into the mechanisms of enzymes involved in cellular energy conservation. Large molecular models of the active sites of such enzymes are used to construct free energy profiles. From the energy profiles, conclusions are drawn about mechanisms and structures, and experimental puzzles are solved.

  2. Application of Löwdin's canonical orthogonalization method to the Slater-type orbital configuration-interaction basis set

    Li Guang Jiao and Yew Kam Ho

    Article first published online: 24 JAN 2015 | DOI: 10.1002/qua.24867

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    The Slater-type orbital configuration-interaction basis functions are easily linearly dependent in the large-number basis calculation of atomic systems. It is shown that Löwdin's canonical orthogonalization method is a powerful method to overcome such problem without using extended precision arithmetic. This article discusses the implementation of Löwdin's canonical orthogonalization method in different arithmetic precisions and demonstrates the feasibility of applying this method to the over-redundant basis calculations of two-electron atoms.

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    Magic state distillation and gate compilation in quantum algorithms for quantum chemistry

    Colin J. Trout and Kenneth R. Brown

    Article first published online: 24 JAN 2015 | DOI: 10.1002/qua.24856

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    Quantum chemistry algorithms on a quantum computer map the molecular Hamiltonian to a spin Hamiltonian. The dynamics of the Hamiltonian are then simulated using a set of elementary operations. Fault-tolerant protocols limit the set of operations and implementation of certain operations requires ancillary resource states, known as magic states. Recent developments that have improved the efficiency of magic state preparation and the compilation of arbitrary gates from discrete gate sets are reviewed.

  4. Unique bonding pattern and resulting bond stretch isomerism in Be32−

    Tamal Goswami, Satadal Paul, Subhajit Mandal, Anirban Misra, Anakuthil Anoop and Pratim K. Chattaraj

    Article first published online: 20 JAN 2015 | DOI: 10.1002/qua.24866

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    Bond stretch isomerism is the phenomenon for which only the lengths of certain bonds are different in the isomers. The short-bond and long-bond isomers of inline image are investigated by means of density functional theory and highly accurate ab initio techniques. Both isomeres occupy minima in the potential enerdy surface and their differences are apparent in their molecular orbital-structure and bonding patterns. The short bond isomer shows an unusual bent-bond.

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    The bonding characteristics, electronic and magnetic properties of organometallic sandwich clusters and nanowires

    Xiaojing Yao, Xiuyun Zhang and Jinlan Wang

    Article first published online: 20 JAN 2015 | DOI: 10.1002/qua.24843

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    Organometallic sandwich compounds, comprised of organic molecules and metal atoms, have been receiving extensive attention recently due to their potential applications in wide range of fields spanning from nanocomposites to optoelectronic and biological sensors. This article reviews the important research advances, obtained recently by both experimental and theoretical approaches, on various organometallic sandwich clusters and molecular wires, and discuss their stability, bonding characteristics, molecular magnetism, electronic and transport properties.