International Journal of Quantum Chemistry

Cover image for Vol. 115 Issue 6

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. A Hybrid statistical mechanics—quantum chemical model for proton transfer in 5-azauracil and 6-azauracil in water solution

    Nadezhda Markova, Ljupco Pejov and Venelin Enchev

    Article first published online: 29 JAN 2015 | DOI: 10.1002/qua.24871

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    A hybrid statistical physics—quantum-chemical methodology is implemented to study the water-assisted proton-transfer processes in 5-azauracil and 6-azauracil. According to high level ab initio calculations, hydrated azauracils should exist in three forms: mainly dioxo form and two hydroxy forms. The proton transfer in 5-azauracil realizes through two parallel reactions while tautomeric equilibrium in 6-azauracil in water could occur by two contiguous reactions.

  2. Theoretical investigations of the perylene electronic structure: Monomer, dimers, and excimers

    David Casanova

    Article first published online: 28 JAN 2015 | DOI: 10.1002/qua.24869

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    Perylene and its derivates constitute the base structural framework of rylene dyes and are considered good candidates for the design of organic optoelectronic devices. The combination of a long-range corrected exchange-correlation functional with empiric dispersion interaction terms within the density functional theory framework appears to be a good accuracy vs. feasibility compromise to properly capture the physical intricacies and properties of conjugated perylene dimers and excimers.

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    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.

  4. 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.