International Journal of Quantum Chemistry
© Wiley Periodicals, Inc.
Online ISSN: 1097-461X
Associated Title(s): Journal of Computational Chemistry
Recently Published Issues
Recently Published Articles
- Reaction mechanisms of methanol oxidation by FeIVO biomimetic complex
Junfeng Zhao, Xiaoli Sun, Xuri Huang and Jilai Li
Article first published online: 5 FEB 2016 | DOI: 10.1002/qua.25090
Theoretical work has provided fundamental mechanistic insights in the bond activation and cleavage reactions in methanol by iron-oxo compounds. The conversion of methanol to formaldehyde by an iron-oxo complex is now studied by density functional theory to obtain information on possible reaction pathways, energies, and the selectivity of C-H and O-H bond activation, as well as the electronic transfer behavior and ligand effect.
- First principles study of O2 dissociation on Pt(111) surface: Stepwise mechanism
Rui Li, Haibo Li and Jifeng Liu
Article first published online: 5 FEB 2016 | DOI: 10.1002/qua.25095
Density functional theory calculations provide insight into the stepwise dissociation pathways of O2 on a Pt(111) surface. Calculations reveal that water co-adsorption has little influence on dissociation. However, dissociation is facilitated when water molecules participate in the reaction by donating protons to oxygen. Proton migration and oxygen dissociation are found to happen concertedly.
- Electron dynamics with real-time time-dependent density functional theory
Makenzie R. Provorse and Christine M. Isborn
Article first published online: 5 FEB 2016 | DOI: 10.1002/qua.25096
Real-time time-dependent density-functional theory (RT-TDDFT) is a potentially powerful method for simulating the electron dynamics of atoms, molecules, and complex chemical systems. An overview of applications, theory, and cause for caution when using the RT-TDDFT method is provided here. Some simple examples are presented, including cases of qualitatively incorrect behavior due to the common adiabatic approximation.
- Relevance of semi-core-valence interaction for exact exchange calculations for group IVA, IIIA–VA, and IIB–VIA semiconductors
Article first published online: 5 FEB 2016 | DOI: 10.1002/qua.25092
The Kohn–Sham band gaps of fourth and fifth row group IVA, IIIA–VA, and IIB–VIA semiconductors obtained with exact exchange density functional calculations show a substantial variation: pseudopotential (PP) results differ from each other and from all-electron data beyond the accepted error of the PP approach. In this article it is shown that only PP valence spaces including the complete semi-core shell lead to accurate band structures for group IIB, IIIA, and IVA elements and why inclusion of only the d-states is not sufficient.
- A post-HF study on the halogen bonding interaction of pyrene with diatomic halogen molecules
Berkay Sütay, Mine Yurtsever and Ersin Yurtsever
Article first published online: 2 FEB 2016 | DOI: 10.1002/qua.25091
Pyrene is chosen as a model for graphene-like surfaces to allow the rigorous theoretical treatment of its interaction with halogen molecules. SCS-MP2 calculations, including relativistic corrections, offer insight on the nature of the halogen bonding, polarization effects, vibrational bound states, and molecular orbitals in these weakly bound van der Waals complexes.