International Journal of Quantum Chemistry

Cover image for Vol. 114 Issue 15

Special Issue: VIIIth Congress of the International Society for Theoretical Chemical Physics

5 August 2014

Volume 114, Issue 15

Pages i–iv, 959–1029

Issue edited by: Erkki Brändas, Ágnes Szabados, Péter Surján

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Preface
    4. Editorial
    5. Perspectives
    6. Review
    7. Full Papers
    1. You have free access to this content
      Cover Image, Volume 114, Issue 15 (pages i–ii)

      Version of Record online: 16 JUN 2014 | DOI: 10.1002/qua.24722

      Thumbnail image of graphical abstract

      The reactivity of nano zero-valent iron (nZVI) nanoparticles is of increasing interest because of their important practical applications, ranging from the steel industry to water remediation technologies. The perspective by František Karlický and Michal Otyepka on page 987 (DOI: 10.1002/qua.24627) discusses reactions of various small molecules with nZVI nanoparticles modeled by atoms, clusters, or surfaces, and provides an overview of computational methods that are applicable to these models.

    2. You have free access to this content
      Inside Cover, Volume 114, Issue 15 (pages iii–iv)

      Version of Record online: 16 JUN 2014 | DOI: 10.1002/qua.24723

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      Temperature and pressure influence the microscopic structure and dynamic behavior of ion solvation in water, which plays a fundamental role in many important biological, geological, and chemical processes. In the work by Haibo Ma on page 1006 (DOI: 10.1002/qua.24597), quantum mechanics/molecular mechanics (QM/MM) dynamics simulations provide fundamental insights into the microscopic hydration structure of Na+, K+, F, and Cl at both ambient and supercritical conditions. The coordination numbers of these ions in supercritical water do not decrease significantly as compared to those under ambient conditions, due to the local clustering effect under supercritical conditions.

  2. Preface

    1. Top of page
    2. Cover Image
    3. Preface
    4. Editorial
    5. Perspectives
    6. Review
    7. Full Papers
    1. Preface (pages 959–960)

      Erkki Brändas, Ágnes Szabados and Péter Surján

      Version of Record online: 29 MAY 2014 | DOI: 10.1002/qua.24711

  3. Editorial

    1. Top of page
    2. Cover Image
    3. Preface
    4. Editorial
    5. Perspectives
    6. Review
    7. Full Papers
  4. Perspectives

    1. Top of page
    2. Cover Image
    3. Preface
    4. Editorial
    5. Perspectives
    6. Review
    7. Full Papers
    1. You have free access to this content
      Quantum chemistry and its “ages” (pages 963–982)

      Cleanthes A. Nicolaides

      Version of Record online: 24 FEB 2014 | DOI: 10.1002/qua.24640

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      The domain and horizon of modern Quantum Chemistry are broader than those of its dominant component, namely, Computational Quantum Chemistry of the ground state. Hamiltonians can create energy- or time-dependent unstable states whose effects are measured inside the continuous spectrum. The understanding and practical solution of the corresponding many-electron problems can be carried out reliably, using state-specific, nonperturbative methodologies that solve the Schrödinger equation efficiently as a function of real or complex energies, or of time.

    2. You have free access to this content
      Perspective: Relativistic Hamiltonians (pages 983–986)

      Wenjian Liu

      Version of Record online: 20 DEC 2013 | DOI: 10.1002/qua.24600

      Thumbnail image of graphical abstract

      Quantum electrodynamics (QED) is the highest level of theory for describing electromagnetic interactions between charged particles. By introducing a “with-pair, non-retarded” relativistic Hamiltonian as the bridge between QED and “no-pair, non-retarded” relativistic Hamiltonians, a continuous “Hamiltonian ladder” can be constructed, with the Schrödinger–Coulomb Hamiltonian as the lowest rung.

    3. You have full text access to this OnlineOpen article
      Challenges in the theoretical description of nanoparticle reactivity: Nano zero-valent iron (pages 987–992)

      František Karlický and Michal Otyepka

      Version of Record online: 18 FEB 2014 | DOI: 10.1002/qua.24627

      Thumbnail image of graphical abstract

      The reactivity of nano zero-valent iron (nZVI) nanoparticles is of increasing interest owing to their important practical applications, ranging from the steel industry to water remediation technologies. This perspective discusses reactions of various small molecules with nZVI nanoparticles modeled by atoms, clusters, or surfaces and overviews computational methods applicable to these models.

  5. Review

    1. Top of page
    2. Cover Image
    3. Preface
    4. Editorial
    5. Perspectives
    6. Review
    7. Full Papers
    1. You have free access to this content
      Calculation of response properties with the normalized elimination of the small component method (pages 993–1005)

      Michael Filatov, Wenli Zou and Dieter Cremer

      Version of Record online: 14 NOV 2013 | DOI: 10.1002/qua.24578

      Thumbnail image of graphical abstract

      The Dirac Hamiltonian, a cornerstone of relativistic quantum chemistry, considers the electron spin as a dynamic variable and treats the charge-conjugate particle (positron) on the same footing as the electron itself. The corresponding four-component wavefunction, however, leads to calculations considerably more computationally consuming than equivalent nonrelativistic ones. The normalized elimination of the small component method allows the treatment of much larger systems at the relativistic level of correlated electronic structure theory than full four-component methods.

  6. Full Papers

    1. Top of page
    2. Cover Image
    3. Preface
    4. Editorial
    5. Perspectives
    6. Review
    7. Full Papers
    1. Hydration structure of Na+, K+, F, and Cl in ambient and supercritical water: A quantum mechanics/molecular mechanics study (pages 1006–1011)

      Haibo Ma

      Version of Record online: 20 DEC 2013 | DOI: 10.1002/qua.24597

      Thumbnail image of graphical abstract

      Ion solvation in water plays a fundamental role in important biological, geological, and chemical processes. Temperature and pressure affect the microscopic local structure and dynamic properties of the aqueous solutions. Quantum mechanics/molecular mechanics and molecular dynamics simulations provide a fundamental insight into the hydration structure of Na1, K1, F2, and Cl2 at both ambient and supercritical conditions. The coordination number of the ions in supercritical water does not significally decrease compared with that under ambient condition due to local clustering effect.

    2. Isomers and conformers of complexes of Ti(OiPr)4 with cyclopentane-1,2-dione: NMR study and DFT calculations (pages 1012–1018)

      Irina Osadchuk, Tõnis Pehk, Anne Paju, Margus Lopp, Mario Öeren and Toomas Tamm

      Version of Record online: 12 FEB 2014 | DOI: 10.1002/qua.24619

      Thumbnail image of graphical abstract

      Chiral titanium complexes are efficient catalysts for asymmetric chemical transformations. NMR spectra suggest that a series of complexes of titanium tetraisopropoxide with cyclopentane-1,2-dione are formed in solution. This hypothesis is supported by computational studies through a careful conformational analysis.

    3. A perspective on the relative merits of time-dependent and time-independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin (pages 1019–1029)

      Hristina R. Zhekova, Michael Seth and Tom Ziegler

      Version of Record online: 6 FEB 2014 | DOI: 10.1002/qua.24624

      Thumbnail image of graphical abstract

      ΔDFT and ΔSCF-DFT represent two established, single Slater-determinant methods for the calculation of excited-state properties. The alternative approach, time-dependent DFT (TDDFT), is based instead on linear response theory. inline image and plastocyanin are used here as model systems to compare these three methods and five functionals (both local and nonlocal). Some well-known deficiencies observed in TDDFT are explained on the basis of lacking orbital relaxation and two-electron terms not considered in adiabatic TDDFT.

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