International Journal of Quantum Chemistry
Copyright © 2014 Wiley Periodicals, Inc., A Wiley Company
Online ISSN: 1097-461X
Associated Title(s): Journal of Computational Chemistry
Recently Published Articles
- Double hybrid density-functional theory using the coulomb-attenuating method
Yann Cornaton and Emmanuel Fromager
Article first published online: 17 APR 2014 | DOI: 10.1002/qua.24682
The use of Coulomb attenuation within hybrid time-dependent density-functional theory (DFT) became popular in recent years in particular for modeling charge transfer excitations. In such an approach, the correlation energy is entirely described with a density functional. Rigorous multideterminantal extensions based on many-body perturbation theory are proposed in this work, to obtain more accurate correlation energies. The resulting Coulomb attenuating double hybrid DFT method gave promising results for rare-gas dimers.
- Rational design of outer-expanded purine analogues as building blocks of DNA-based nanowires with enhanced electronic properties
Haiying Liu, Genqin Li, Peng Zhao, Gang Chen and Yuxiang Bu
Article first published online: 17 APR 2014 | DOI: 10.1002/qua.24690
As natural DNA bases show limitations for direct application in molecular electronics, a novel design of DNA-based nanowires is proposed using outer-expanded purine analogues with aromatic ring at the N7-C8 site into natural G and A bases from the outside. DFT calculations combined with molecular dynamics reveals that these analogues not only preserve the initial sizes of native purine bases but also enhance their electronic properties, thus making them suitable for DNA-based electronics.
- Accurate binding energies of hydrogen, halogen, and dihydrogen bonded complexes and cation enhanced binding strengths
Neetha Mohan and Cherumuttathu H. Suresh
Article first published online: 17 APR 2014 | DOI: 10.1002/qua.24688
Hybrid methods viz. MP4//MP2, MP4//M06L, and CCSD(T)//MP2 yield accurate binding energies for hydrogen, halogen, and dihydrogen bonded complexes with accuracy close to the more expensive W1BD and CCSD(T) calculations. Monovalent cations exhibit significant enhancing effect on the strength of hydrogen bonds promoting them from weak to medium and from medium to strong regimes.
- NLO-X (X = I–III): New Gaussian basis sets for prediction of linear and nonlinear electric properties
Diego Paschoal, Marcello F. Costa and Hélio F. Dos Santos
Article first published online: 17 APR 2014 | DOI: 10.1002/qua.24678
Accurate prediction of electrical properties responsible for nonlinear response is essential to speed up the designing of new molecular building blocks. The paper presents new basis sets constructed for ab initio calculation of higher order polarizabilities at affordable cost. These new basis sets (NLO-X) might be applied for large organic molecules.
- Density functional study of hydrogen adsorption and diffusion on Ni-loaded graphene and graphene oxide
Qingzheng Li, Houyuan Wang, Haiping Xia, Shihao Wei and Jianhui Yang
Article first published online: 14 APR 2014 | DOI: 10.1002/qua.24680
First principles calculations indicate that hydrogen diffusion on the Ni/graphene interface is difficult due to the stronger NiH bond strength. Furthermore, the chemisorbed H atoms are unlikely to diffuse freely on the graphene surface. On the graphene oxide surface, both hydroxyl and epoxide groups do not facilitate hydrogen diffusion. Instead, they are readily attracted by the nearby Ni catalyst and react with water molecules.