Journal of Computational Chemistry

Cover image for Vol. 33 Issue 22

15 August 2012

Volume 33, Issue 22

Pages 1781–1844

  1. Full Paper

    1. Top of page
    2. Full Paper
    3. Original Articles
    4. Original Article
    5. Original Articles
    1. Prediction of the properties and thermodynamics of formation for energetic nitrogen-rich salts composed of triaminoguanidinium cation and 5-nitroiminotetrazolate-based anions (pages 1781–1789)

      Weihua Zhu, Qingli Yan, Jinshan Li, Bibo Cheng, Yuling Shao, Xuelan Xia and Heming Xiao

      Article first published online: 23 MAY 2012 | DOI: 10.1002/jcc.23005

      Thumbnail image of graphical abstract

      According to the detonation performance and thermodynamics of formation, the salts containing the anions B(-NH2, -NO2, -NF2, -N3), C-H, C(-NH2, -NO2, -NF2, -N3), D-H, D(-NH2, -NO2, -NF2, -N3), E-H, E(-NO2, -NF2, -N3), F(-NO2, -NF2), or I-NF2 may be considered as the potential candidates of high-energy salts.

  2. Original Articles

    1. Top of page
    2. Full Paper
    3. Original Articles
    4. Original Article
    5. Original Articles
    1. Theoretical investigations on structure, density, detonation properties, and sensitivity of the derivatives of PYX (pages 1790–1796)

      Hui Liu, Fang Wang, Gui-Xiang Wang and Xue-Dong Gong

      Article first published online: 23 MAY 2012 | DOI: 10.1002/jcc.23006

      Thumbnail image of graphical abstract

      Although PYX has been widely used and received considerable attentions and investigations and has good thermal stability and low sensitivity, it's detonation properties are not perfect. In this study, the PYX derivatives of energy-rich functional groups were studied to search for the derivatives with better performance and to discuss the effects of various substitutents on the performance and stability of the derivatives.

    2. Computational design of improved two-photon active caging compounds based on nitrodibenzofuran (pages 1797–1805)

      Andreas Dreuw, Matthias A. Polkehn, Robert Binder, Alexander Heckel and Stefan Knippenberg

      Article first published online: 23 MAY 2012 | DOI: 10.1002/jcc.23007

      Thumbnail image of graphical abstract

      Two-photon active caged-compounds provide a unique spatial and temporal resolution in the control of chemically and biologically active molecules. Here, the two-photon absorption cross-sections of nitrobenzofuran-based caging groups are optimized computationally by virtual chemical substitution paving the road to a rational computational design of such compounds. The potential of time-dependent density functional theory in predicting these properties is investigated.

    3. A full dimensional grid empowered simulation of the CO2 + CO2 processes (pages 1806–1819)

      Massimiliano Bartolomei, Fernando Pirani, Antonio Laganà and Andrea Lombardi

      Article first published online: 23 MAY 2012 | DOI: 10.1002/jcc.23010

      Thumbnail image of graphical abstract

      Molecular energy transfer upon collisions determine the entire energy balance of gaseous systems such as earth and planetary atmospheres. Collisions are driven by intermolecular interactions that are strongly affected by the internal states of the interacting molecules. We propose for the CO2 dimer, an intermolecular potential energy surface (PES) that explicitly incorporates the dependence on the vibrational states. The PES is used to obtain energy transfer collision cross sections, useful in modeling of gas phase environments and atmospheres.

  3. Original Article

    1. Top of page
    2. Full Paper
    3. Original Articles
    4. Original Article
    5. Original Articles
    1. Density functional theory study of high-pressure effect on crystalline 4,4′,6,6′-tetra(azido)hydrazo-1,3,5-triazine (pages 1820–1830)

      Fang Wang, Hong-Chen Du, Hui Liu and Xue-Dong Gong

      Article first published online: 24 MAY 2012 | DOI: 10.1002/jcc.23011

      Thumbnail image of graphical abstract

      A computational study of high-pressure effect on 4,4′,6,6′-tetra(azido)hydrazo-1,3,5-triazine (TAHT) was performed from 0 to 100 GPa. Two drastic changes were found. At 36 GPa, the molecular structure, band structure, and density of states change abnormally due to the azide-tetrazole transformation. At 80 GPa, the hydrogen transfer is found and a new covalent bond H2−N9 is formed. This study may offer enhanced opportunities to discover new structures that are generally inaccessible at the normal condition.

  4. Original Articles

    1. Top of page
    2. Full Paper
    3. Original Articles
    4. Original Article
    5. Original Articles
    1. Computational study of ligand binding in lipid transfer proteins: Structures, interfaces, and free energies of protein-lipid complexes (pages 1831–1844)

      Luis F. Pacios, Cristina Gómez-Casado, Leticia Tordesillas, Arantxa Palacín, Rosa Sánchez-Monge and Araceli Díaz-Perales

      Article first published online: 23 MAY 2012 | DOI: 10.1002/jcc.23012

      Thumbnail image of graphical abstract

      Plant nonspecific lipid transfer proteins bind a broad variety of lipids introducing them into a tunnel-like cavity in two different orientations without significant structural changes. This versatile ability to bind ligands is analyzed with a number of computational techniques that unveil new features of protein-lipid interactions.

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