International Journal of Quantum Chemistry

Cover image for Vol. 117 Issue 21

Impact Factor: 2.92

ISI Journal Citation Reports © Ranking: 2016: 12/100 (Mathematics Interdisciplinary Applications); 12/35 (Physics Atomic Molecular & Chemical); 58/145 (Chemistry Physical)

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. Silicon amino acids

    Marcin Czapla

    Version of Record online: 11 SEP 2017 | DOI: 10.1002/qua.25488

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    Natural amino acids are the fundamental building blocks of life, however, unnatural amino acids (such as silicon-containing amino acids) are growing in relevance. This work introduces a novel class of modified amino acids—SiAA—in which all carbon atoms are replaced by the silicon atoms. It is notable that these untypical systems are structurally comparable to their proteinogenic counterparts and can be useful as the basis of alternative biochemical structures.

  2. Theoretical assessing on the coordination mode and bonding in heteronuclear group-13 dimetallocene

    Feifei Lu, Lihua Yang, Yaru Dang, Qingzhong Li and Xiaoyan Li

    Version of Record online: 30 AUG 2017 | DOI: 10.1002/qua.25461

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    DFT calculations reveal that the symmetries of the heteronuclear group-13 dimetallocene, the coordination modes between the metal and ligand, and the nature of chemical bonds are well correlated with the periodicity changing of group-13 metal atom going from lighter to heavier (In this order: B, Al, Ga, In, and Tl). The heavier of the group-13 atom, the higher symmetry and higher coordination numbers the dimetallocene complex has.

  3. Electronic and optical properties of pyrrole and thiophene oligomers: A density functional theory study

    Juan Chen, Xingfeng Zhu, Chenglin Luo and Yafei Dai

    Version of Record online: 29 AUG 2017 | DOI: 10.1002/qua.25453

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    The conductive mechanism of pyrrole and thiophene oligomers is investigated in the framework of DFT. The charges in the oxidized oligomers have a localized distribution along the oxidized n-Pym+/n-Thm+ oligomers, and each set of two positive charges is localized in one area, indicating the charge carriers in oxidized n-Pym+/n-Thm+ oligomers are bipolarons. The polarizability and absorption spectrum can be tuned by controlling the oxidation level, making these oligomers applicable as good nonlinear optical materials.

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    Correlation energy from random phase approximations: A reduced density matrices perspective

    Katarzyna Pernal

    Version of Record online: 28 AUG 2017 | DOI: 10.1002/qua.25462

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    Random phase approximation (RPA) methods for describing electron correlation are becoming a widely used tool in the arsenal of quantum chemistry methods. This tutorial article gives a pedagogical introduction to different variants of RPA approaches. The focus is on presenting correlation energy formulae as functions of reduced density matrices.

  5. Quantum chemical electron impact mass spectrum prediction for de novo structure elucidation: Assessment against experimental reference data and comparison to competitive fragmentation modeling

    Peter R. Spackman, Björn Bohman, Amir Karton and Dylan Jayatilaka

    Version of Record online: 26 AUG 2017 | DOI: 10.1002/qua.25460

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    The accurate prediction of electron impact mass spectra would greatly expedite the process of unknown compound identification or de-novo structure elucidation. The capabilities of ab-initio methods and a machine learning methods as compared to reference to experimental spectra, demonstrate great potential for future practical applications in de-novo structure elucidation.