International Journal of Quantum Chemistry

Cover image for Vol. 117 Issue 11

Impact Factor: 2.184

ISI Journal Citation Reports © Ranking: 2015: 17/35 (Physics Atomic Molecular & Chemical); 19/101 (Mathematics Interdisciplinary Applications); 77/144 (Chemistry Physical)

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

Recently Published Issues

See all

Quantum Links

QUAlinksSubmit Now!AboutTutorialsVirtual IssuesReviewsSoftware

Recently Published Articles

  1. Density functional theory study of interactions between carbon dioxide and functionalized polyhedral oligomeric silsesquioxanes

    Ilker Tezsevin, Cansu Demirtas, Isik Onal and Cerag Dilek

    Version of Record online: 29 APR 2017 | DOI: 10.1002/qua.25397

    Thumbnail image of graphical abstract

    Polyhedral Oligomeric Silsesquioxanes (POSS) are cage-structured inorganic–organic hybrid materials, mostly used as nanofillers in polymers to improve their mechanical and thermal properties. POSS have been shown to be soluble in supercritical CO2. Density functional theory allows the study of the interaction between functionalized POSS with CO2. Theoretical studies such this one facilitate the design of novel POSS molecules with higher CO2-philicity, as well as their applications in environmentally benign processes with supercritical CO2.

  2. An investigation of aromaticity in hydroxybenzenes based on the study of magnetically induced current density

    Luis Alvarez-Thon and Liliana Mammino

    Version of Record online: 28 APR 2017 | DOI: 10.1002/qua.25382

    Thumbnail image of graphical abstract

    Hydroxybenzenes are derivatives of benzene in which one or more H atoms are replaced by OH groups. The application of an external magnetic field induces a current density that accounts for the delocalization and mobility of electrons in the molecule. The visualization of current density patterns is a useful tool to assess aromaticity. It is found that aromaticity of hydroxybenzenes is quenched depending on the number and positions of the substituting OH groups.

  3. Theoretical investigation of the weak interactions of rare gas atoms with silver clusters by resonance Raman spectroscopy modeling

    Sara Yasrebi and Zahra Jamshidi

    Version of Record online: 25 APR 2017 | DOI: 10.1002/qua.25389

    Thumbnail image of graphical abstract

    The ability of simulated resonance Raman spectroscopy, based on excited-state gradient approximation, to fingerprint really weak interactions between rare gas atoms (Rg = Ar, Kr, and Xe) and silver cluster is at the center of this investigation. Resonance Raman spectroscopy is shown to be more sensitive to the weak rare gas–metal cluster interactions than conventional Raman and IR spectroscopies.

  4. Simulated annealing-based optimal control over tunneling process through SDWP and Eckart barrier: A momentum basis representation

    Srijeeta Talukder, Pinaki Chaudhury and Subhasree Ghosh

    Version of Record online: 25 APR 2017 | DOI: 10.1002/qua.25388

    Thumbnail image of graphical abstract

    Understanding the effect of tunneling in the kinetics of chemical reaction is of paramount importance in modern chemistry. Tunneling probability can be measured directly from the wavefunction when tunneling dynamics is studied in momentum basis. Polychromatic fields can be designed to increase tunneling probability by using a Simulated Annealing optimizer. It is shown that the optimally design polychromatic fields are much efficient to increase tunneling than the monochromatic field of similar field strength and frequency.

  5. A single-molecule reaction cascade: First-principles molecular dynamics simulation

    Irmgard Frank

    Version of Record online: 24 APR 2017 | DOI: 10.1002/qua.25395

    Thumbnail image of graphical abstract

    Born–Oppenheimer Molecular Dynamics and Car–Parrinello Molecular Dynamics simulations reveal the reaction mechanisms taking place in a molecular reaction cascade. Synthesized for application in single molecule rupture experiments and in ultrasound experiments, the gating of the reaction cascade can also be addressed by photoexcitation. Part of the reactions follow orbital symmetry considerations, but there are also steric aspects which can influence both the mechanically effected ground state reaction and the excited state reaction.