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. Th@C76. Computational characterization of larger actinide endohedral fullerenes

    Peng Jin, Chang Liu, Ying Li, Lanlan Li and Yujun Zhao

    Version of Record online: 22 SEP 2017 | DOI: 10.1002/qua.25501

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    The actinide endohedral fullerenes are raising stars of the famous EMFs family. DFT calculations reveal that the structure of recently synthesized Th@C76 should be Th@Td(19151)-C76 with an off-centered metal. The intriguing metal motion inside the cage at high temperature is proposed according to the located transition states.

  2. Second-order elastic constants of hexagonal hydroxylapatite (P63) from ab initio quantum mechanics: Comparison between DFT functionals and basis sets

    Gianfranco Ulian and Giovanni Valdrè

    Version of Record online: 22 SEP 2017 | DOI: 10.1002/qua.25500

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    Ab initio DFT methods are of common use to investigate mechanical properties of increasingly complex solid phases. In this work, a thoroughly comparison between several computational approaches (GTO and PW basis sets, DFT Hamiltonians, inclusion of dispersive forces) in describing the second-order elastic constants of hydroxylapatite is reported, aiming to help the interested researchers in modelling the mechanical properties of this solid phase or similar systems.

  3. Catalytic activation of nitrobenzene on PVP passivated silver cluster: A DFT investigation

    Madhulata Shukla and Indrajit Sinha

    Version of Record online: 21 SEP 2017 | DOI: 10.1002/qua.25490

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    Poly(N-vinyl-2-pyrrolidone) (PVP) is used extensively to stabilize the surface of noble metal nanoparticles against aggregation and to facilitate the production of anisotropic nanostructures. First-principle calculations provide insight into the nature of the interaction of PVP and silver clusters. Weak back electron donation takes place from M(dπ) orbital of Ag to antibonding σ* of one of the N[BOND]O bonds facilitating the formation of the nitroso intermediate.

  4. Methanol oxidation on the PtPd(111) alloy surface: A density functional theory study

    Jing Xu, Sheng Guo, Fei Hou, Jing Li and Lianming Zhao

    Version of Record online: 20 SEP 2017 | DOI: 10.1002/qua.25491

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    The mechanisms of methanol oxidation on the PtPd(111) alloy surface are systematically evaluated by means of density functional theory calculations. The reaction prefers a path in which the initial C[BOND]H bond scission step is followed by successive dehydrogenation and CHO oxidation. The simulation results suggest that alloying Pt with Pd efficiently improves catalytic performances for CH3OH oxidation through altering the primary pathways from the CO path on pure Pt to a non-CO path.

  5. 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.