International Journal of Quantum Chemistry

Cover image for Vol. 114 Issue 19

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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  • Current Issue:October 5, 2014

    Volume 114, Issue 19

    Special Issue: Highlights of QUITEL 2013

  • September 15, 2014

    Volume 114, Issue 18

    Special Issue: VIIIth Congress of the Internationa...

  • September 5, 2014

    Volume 114, Issue 17

    Special Issue: VIIIth Congress of the Internationa...

  • August 15, 2014

    Volume 114, Issue 16

    Special Issue: VIIIth Congress of the Internationa...

  • 5 August 2014

    Volume 114, Issue 15

    Special Issue: VIIIth Congress of the Internationa...

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Recently Published Articles

  1. Preface (pages 1237–1238)

    Alfonso Hernández-Laguna and Claro Ignacio Sainz-Díaz

    Article first published online: 18 AUG 2014 | DOI: 10.1002/qua.24737

  2. One-electron redox properties of DNA nucleobases and common tautomers

    Kristen Lewis, Kari Copeland and Glake Hill

    Article first published online: 18 AUG 2014 | DOI: 10.1002/qua.24745

    Thumbnail image of graphical abstract

    Redox properties are critical to understanding electron mobility in DNA. Here understanding how electrons operate and move within the DNA strand is approached by first understanding how each base interacts with free electrons. Therefore, the goal of this study is to understand and explain that electron mobility may be sequence specific and could be promoted or hindered by the sequence and tautomeric changes that have taken place in the strand.

  3. Theoretical insights into the absorption and emission properties of blue luminescent copper(I) complexes based on the pyrazolyl-pyridine ligands

    Qiang Li, Sheng-Xian Xu, Jing-Lan Wang, Hong-Ying Xia, Feng Zhao and Yi-Bo Wang

    Article first published online: 12 AUG 2014 | DOI: 10.1002/qua.24746

    Thumbnail image of graphical abstract

    Copper(I) complexes have received considerable attention and have been promising candidates for applications as emitting materials in organic light emitting diodes. Based on the charge transfer amount calculations, The UV-vis absorption spectra of all complexes are well reproduced by TD-DFT calculations. In addition, the thermally activated delayed fluorescence properties of complexes were discussed in detail based on the spatial separation of the HOMO and LUMO and vertical excitation energies.

  4. Interaction of Mo(CO)6 and its derivative fragments with the Cu(001) surface: Influence on the decomposition process

    Céline Dupont, Xiaowen Wan, Mikhail Petukhov and Peter Krüger

    Article first published online: 30 JUL 2014 | DOI: 10.1002/qua.24744

    Thumbnail image of graphical abstract

    Nano-controlled deposits with metal organic precursor molecules have a wide field of applications such as microelectronics or catalysis. For optimal control, understanding the interaction between the substrate and the precursor is mandatory. In this context, a theoretical study on the adsorption of molybdenum hexacarbonyl and its unsaturated fragments on a copper substrate is reported, revealing details of the adsorbate-substrate interaction, and thermodynamic insights in carbonyl decomposition.

  5. A first principle study of adsorption of two proximate nitrogen atoms on graphene

    Babita Rani and Keya Dharamvir

    Article first published online: 25 JUL 2014 | DOI: 10.1002/qua.24741

    Thumbnail image of graphical abstract

    Understanding the details of the interaction of atomic nitrogen impurities with graphene is very important for optimizing the graphene doping process and control the process of incorporation of nitrogen in the sheet, which in turn affects the electronic properties of the material. Theoretical calculations allow the exploration of various configurations for two nitrogen adatoms on graphene, and estimate their relative structural stability and electronic structure.

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