International Journal of Quantum Chemistry
© Wiley Periodicals, Inc.
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 Articles
- 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
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.
- 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
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.
- 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
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.
- 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
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.
- A single-molecule reaction cascade: First-principles molecular dynamics simulation
Version of Record online: 24 APR 2017 | DOI: 10.1002/qua.25395
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.