International Journal of Quantum Chemistry
© Wiley Periodicals, Inc.
Online ISSN: 1097-461X
Associated Title(s): Journal of Computational Chemistry
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Current Issue:June 15, 2016
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Recently Published Articles
- Order of stabilities in water nanoclusters: Insight from some recent double-hybrid functionals
Mojtaba Alipour and Parisa Fallahzadeh
Article first published online: 3 MAY 2016 | DOI: 10.1002/qua.25153
In this work, the applicability and accountability of a few modern double-hybrid models have been analyzed in detail for predicting the order of stabilities in low-energy isomers of water nanoclusters.
- H-bonding and stacking interactions between chloroquine and temozolomide
Okuma Emile Kasende, Vincent de Paul N. Nziko and Steve Scheiner
Article first published online: 29 APR 2016 | DOI: 10.1002/qua.25152
Temozolomide and chloroquine each contain an aromatic system conjoined with appending groups capable of forming strong H-bonds. The most important factor in the structure of heterodimers is the dispersion force between the two stacked aromatic systems. The strong intermolecular H-bonds formed by a secondary minimum of the chloroquine monomer with temozolomide can favor this heterodimer over one including the global minimum of chloroquine.
- Comparison of one-parameter and linearly scaled one-parameter double-hybrid density functionals for noncovalent interactions
Feng Yu and Ling-Xiao Fu
Article first published online: 21 APR 2016 | DOI: 10.1002/qua.25151
As fifth rung approaches in density functional theory, double-hybrid density functionals are seen as efficient methods for electronic structure computations. These functionals are potentially promising for the treatment of non-covalent interactions because they contain nonlocal second-order perturbative energy terms, although correction terms are still sometimes needed. A benchmark study of one-parameter and linearly scaled one-parameter double-hybrid density functionals suggests that 1DH-PWB95-NC and LS1DH-PWB95-NC are the more suitable of these approaches for studying non-covalent interactions.
- Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory
Pouya Partovi-Azar, Matthias Berg, Simone Sanna and Thomas D. Kühne
Article first published online: 20 APR 2016 | DOI: 10.1002/qua.25150
A new parametrization for the quantum harmonic oscillator model to compute corrections due to the van der Waals interactions in density functional theory is proposed in this work. It is demonstrated that the improved parametrization substantially improves the agreement with experimental and theoretical reference values. Due to the fact that the present scheme can be seamlessly integrated into existing electronic structure codes, this development open the door to routinely compute the van der Waals interactions in the framework of density functional theory calculations.