International Journal of Quantum Chemistry

Cover image for Vol. 113 Issue 1

5 January 2013

Volume 113, Issue 1

Pages i–iv, 1–82

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Editorial
    4. Perspectives
    5. Reviews
    6. Rapid Communications
    7. Full Papers
    1. You have free access to this content
      Cover Image, Volume 113, Issue 1 (pages i–ii)

      Version of Record online: 22 NOV 2012 | DOI: 10.1002/qua.24365

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      Shown on the cover is a recently reported iron(IV)-oxo complex with an (unusual) high-spin (S52) state. The correct description of multiplet states by theory is challenging as described in the Perspective by Marcel Swart on page on page 2. Different occupations of metal d-orbitals lead to different multiplet spin states, which are important for metal-oxo complexes, exchange-enhanced reactivity, spin-crossover and catalysis. Fortunately, recently some progress has been made towards understanding, and predicting, the drawbacks and successes of computational methods for these spinstate phenomena.

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      Inside Cover, Volume 113, Issue 1 (pages iii–iv)

      Version of Record online: 22 NOV 2012 | DOI: 10.1002/qua.24366

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      Smart algorithm optimization, careful selection of approximations and basis sets, and the use of specialized hardware make it possible to achieve extremely fast speeds for quantum chemical calculations-with results in “real time,” on a time scale that is compatible with the speed of human analytical process. Such fast calculation rate allows new concepts in quantum chemistry, like the haptic exploration of chemical reactivity, to be implemented and explored. The Perspective Article by Markus Reiher and Moritz Haag on page 8 explores the feasibility of real-time quantum chemistry and presents the proof-of-concept for the direct haptic quantum chemistry that is built upon it.

  2. Editorial

    1. Top of page
    2. Cover Image
    3. Editorial
    4. Perspectives
    5. Reviews
    6. Rapid Communications
    7. Full Papers
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      Quantum chemistry reloaded (page 1)

      Matteo Cavalleri

      Version of Record online: 22 NOV 2012 | DOI: 10.1002/qua.24364

  3. Perspectives

    1. Top of page
    2. Cover Image
    3. Editorial
    4. Perspectives
    5. Reviews
    6. Rapid Communications
    7. Full Papers
    1. You have free access to this content
      Spin states of (bio)inorganic systems: Successes and pitfalls (pages 2–7)

      Marcel Swart

      Version of Record online: 5 JUL 2012 | DOI: 10.1002/qua.24255

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      Modeling of spin states of transition metal complexes by first-principles is not a trivial matter. This Perspective describes some of the recent successes and pitfalls in the theoretical description of spin states, including applications such as metal-oxo complexes, exchange-enhanced reactivity, spin-state catalysis, and spin-crossover compounds.

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      Real-time quantum chemistry (pages 8–20)

      Moritz P. Haag and Markus Reiher

      Version of Record online: 12 OCT 2012 | DOI: 10.1002/qua.24336

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      New concepts in quantum chemistry like the haptic exploration of chemical reactivity require efficient implementations on powerful hardware to provide quantum chemical information in real time. This Perspective explores the feasibility of real-time quantum chemistry and introduces direct haptic quantum chemistry that is built upon it.

  4. Reviews

    1. Top of page
    2. Cover Image
    3. Editorial
    4. Perspectives
    5. Reviews
    6. Rapid Communications
    7. Full Papers
    1. You have free access to this content
      Gaussian basis sets for molecular applications (pages 21–34)

      J. Grant Hill

      Version of Record online: 29 OCT 2012 | DOI: 10.1002/qua.24355

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      The choice of Gaussian basis set in a molecular calculation plays a large role in the ultimate accuracy of the results and the associated computational cost. This article reviews recent developments in basis set design, focusing on atom-centered, energy-optimized families. The overall goal is to allow informed choices of basis set to be made.

  5. Rapid Communications

    1. Top of page
    2. Cover Image
    3. Editorial
    4. Perspectives
    5. Reviews
    6. Rapid Communications
    7. Full Papers
    1. Ab-Initio study of Helium-small carbon cage systems (pages 35–38)

      Cheng Cheng and Li Sheng

      Version of Record online: 10 AUG 2012 | DOI: 10.1002/qua.24303

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      The traditional method for opening the electron shells of noble gas atoms involves a strong electronegative atom or group. However, this approach has been so far limited to only heavy noble-gas atoms, such as Kr and Xe. This article presents accurate calculations of He@C8H8 and He@C10H16 cage systems and suggests that they could be used to open the electron shell of a light noble-gas atom.

  6. Full Papers

    1. Top of page
    2. Cover Image
    3. Editorial
    4. Perspectives
    5. Reviews
    6. Rapid Communications
    7. Full Papers
    1. Time-dependent schrödinger equation with Markovian outgoing wave boundary conditions: Applications to quantum tunneling dynamics and photoionization (pages 39–44)

      Chia-Chun Chou and Robert E. Wyatt

      Version of Record online: 13 FEB 2012 | DOI: 10.1002/qua.24005

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      The numerical solution of the time-dependent Schrödinger equation often requires the use a very large computational grid to avoid unphysical reflections of the wave packet from the boundaries resulting from the rigid boundary conditions. Markovian outgoing wave boundary conditions are introduced in this article as an approximate method to reduce the size of the computational domain and applied to the calculation of quantum dynamical problems.

    2. Analysis of the performance of DFT functionals in the study of light emission by oxyluciferin analogs (pages 45–51)

      Luís Pinto da Silva and Joaquim C. G. Esteves da Silva

      Version of Record online: 21 FEB 2012 | DOI: 10.1002/qua.24014

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      TD-DFT methodologies have been very popular in the study of firefly bioluminescence. In this study, several DFT functionals are benchmarked for their accuracy in the calculation of the emission energies of two oxyluciferin analogues. Within the selected framework, OLYP and HCTH emerge as the most accurate functionals. For the contrary, the results for the popular H-GGA functionals indicate that they are not the best choice for the study of this type of system.

    3. A note on atomic density (pages 52–55)

      Guillermo Ramírez, Rafael López, Ignacio Ema and Jaime Fernández Rico

      Version of Record online: 12 MAR 2012 | DOI: 10.1002/qua.24044

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      Single particle methods yield incomplete atomic densities for non-spherical states. The lacking terms can be detected in the expansion of the density over spherical hamonics and are due to correlation. Full-CI calculations with high-quality Slater basis sets have been performed to check the magnitude of these terms.

    4. Reactivities of hydroxyl and perhydroxyl radicals toward cytosine and thymine: A comparative study (pages 56–62)

      Amarjeet Yadav and P. C. Mishra

      Version of Record online: 16 MAR 2012 | DOI: 10.1002/qua.24050

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      The hydroxyl (OH) and perhydroxyl (OOH) radicals are models of reactive oxygen species formed by several enzymatic and nonenzymatic processes and thus abundant in biological media. Their addition and hydrogen abstraction reactions with DNA nitrogen bases like cytosine and thymine are studied at the density functional theory level in this article, including the effect of solvation in aqueous media on the reaction energetics.

    5. Computational simulations of hydrolysis of phosphazene oligomer utilizing atom-centered density matrix propagation (pages 63–70)

      Jessica L. Kroger, Joel R. Fried and Adam A. Skelton

      Version of Record online: 23 APR 2012 | DOI: 10.1002/qua.24137

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      Polyphosphazenes are a unique class of polymers that have become an attractive option for biological applications which can exploit their susceptibility to hydrolytic degradation. A clear understanding of the degradation process could improve the ability of scientists to tailor polymers to various applications. This article presents the result of the computational simulation of the degradation of a dicholorophosphazene oligomer utilizing the ADMP method of ab initio molecular dynamics.

    6. Canonical two-range addition theorem for slater-type orbitals (pages 71–75)

      Daniel Gebremedhin and Charles Weatherford

      Version of Record online: 28 AUG 2012 | DOI: 10.1002/qua.24319

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      Quantum chemical molecular orbital calculations typically use atom-centered radial Gaussian orbitals. An alternative is represented by Slater-type orbitals (STOs) that possess the required cusp at the atomic nucleus and the correct asymptotic decay at large distances, but introduce computational difficulties. A new compact addition theorem, presented here, facilitates the computation of multicenter integrals over STOs.

    7. The analysis of polarization effects on the interelectronic separations in the atoms and molecules of the G1 test set (pages 76–82)

      Adam J. Proud, Michael P. Walker and Jason K. Pearson

      Version of Record online: 17 JUL 2012 | DOI: 10.1002/qua.24282

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      In the context of intracule functional theory, intracules are probability densities that describe the relative properties of electron pairs. This article describes the so-called basis antihole through position intracule and electron density studies of the G1 test set of atoms and molecules, and in doing so it defines important connections between intracule functional theory and the electron density.

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