International Journal of Quantum Chemistry
Copyright © 2013 Wiley Periodicals, Inc., A Wiley Company
Online ISSN: 1097-461X
Associated Title(s): Journal of Computational Chemistry
Recently Published Articles
- Theoretical investigations on C2H4Nb complex as a potential hydrogen storage system, using moller–plesset (MP2) and density functional theory
Saba Niaz, Taniya Manzoor, Nasarul Islam and Altaf Hussain Pandith
Article first published online: 4 DEC 2013 | DOI: 10.1002/qua.24587
Recent studies have reported that Niobium can accept and return reversibly a large volume of hydrogen, even at room temperature. The C2H4Nb complex is evaluated as a potential hydrogen storage system by first-principles calculations, showing a maximum 18.92 wt% H2 storage capacity and 0.52 eV/H2 average binding energy. The calculations also suggest that the stability of this complex increases with the number of adsorbed H2 molecules.
- Electronic and magnetic properties of iron adsorption on graphene with double hexagonal geometry
Sufyan Naji, Adil Belhaj, Hicham Labrim, Mohamed Bhihi, Abdelilah Benyoussef and Abdallah El Kenz
Article first published online: 3 DEC 2013 | DOI: 10.1002/qua.24592
The interaction between an iron adatom and graphene is relevant for the development of spintronics devices. The corresponding material shows ferromagnetic behavior with strong spin polarization, instead of the gapless-semiconductor nonmagnetic features characteristic of pure graphene. The mechanism responsible for such a behavior is investigated by mean of first-principles calculations. Using the molecular field approximation, the Curie temperature of the iron-graphene material has been estimated around 367 K.
- A comparative DFT study on the mechanism of olefin epoxidation catalyzed by substituted binuclear peroxotungstates ([SeO4WO(O2)2MO(O2)2]n− (M = TiIV, VV, TaV, MoVI, WVI, TcVII, and ReVII))
Bo Zhu, Zhong Ling Lang, Li Kai Yan, Muhammad Ramzan Saeed Ashraf Janjua and Zhong Min Su
Article first published online: 3 DEC 2013 | DOI: 10.1002/qua.24591
Olefins epoxidation is a key reaction in organic synthesis. Peroxo-metallocomplexes are recognized to yield high catalytic activity for this reaction. DFT calculations provide a unique insight into the reaction mechanism on metal-based catalysts, and in particular, on the role of the transition metal in controlling the Lewis acidity and oxygen transfer reactivity of the peroxo-complexes.
- Theoretical study of the vibrational frequencies of carbon disulfide
Zerong Daniel Wang, Meagan Hysmith, Motoko Yoshida, Ben George and Perla Cristina Quintana
Article first published online: 25 NOV 2013 | DOI: 10.1002/qua.24586
Model molecules are often used in benchmark calculations with the aim to identify the most appropriate computational approach to describe specific physical properties. Calculations of the vibrational frequencies of CS2 using a combination of theoretical methods and basis sets validate the use of B3LYP and MP2 as the most accurate approaches. Although HF generally overestimates the frequency, it outperforms MP2 and some DFT functionals in predicting the frequency for asymmetric stretching.
- Shape and location of multiple charge carriers in linear π-electron systems
Oleg S. Nychyporenko, Olga P. Melnyk, Olexandr O. Viniychuk, Tetiana M. Pinchuk-Rugal, Volodymyr A. Brusentsov, Elena L. Pavlenko, Oksana P. Dmytrenko, Nikolay P. Kulish and Olexiy D. Kachkovsky
Article first published online: 23 NOV 2013 | DOI: 10.1002/qua.24585
Organic conjugated molecules, used as molecular wires and semiconductor devices, can be used as model system in the study of electron-transfer processes. Ionic defects in such chain-like molecules are notable for being localized within a distance of several atoms and thus behaving like solitary waves (known as solitons). This work investigates the nature of charge and bond length distributions in these solitonic waves on injection of up to five charge carries.