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
- You have free access to this contentGlobal optimization of clusters using electronic structure methods
Sven Heiles and Roy L. Johnston
Article first published online: 18 MAY 2013 | DOI: 10.1002/qua.24462
The development of more powerful global search algorithms and increasingly efficient electronic structure methods over the past decade, coupled with significant enhancements in computer power, has facilitated the exploration of clusters and nanoparticles at relatively high levels of theory. This review describes the implementation and application of global optimization algorithms to search for global minimum cluster structures directly using electronic structure methods. These methods are critically compared with search algorithms using empirical potentials and possible future trends are discussed.
- Insight into the structural requirements of benzimidazole derivatives as interleukin-2 inducible t-cell kinase inhibitors by computational explorations
Jinghui Wang, Feng Li, Yan Li, Yinfeng Yang, Bin Wang, Shuwei Zhang and Ling Yang
Article first published online: 16 MAY 2013 | DOI: 10.1002/qua.24470
The activation of T-lymphocytes is critical for the initiation and regulation of the body's immune response to external pathogens. These cells are distinguished by the presence of a T-cell antigen receptor on the surface. This work uses three-dimensional quantitative structure-activity relationship methods to study a series of benzimidazole derivatives that exhibit activity against interleukin-2 inducible T-cell kinase. The developed models demonstrated good predictive ability and some key structural factors responsible for the activity.
- Electronic structure of francium
Alexander P. Koufos and Dimitrios A. Papaconstantopoulos
Article first published online: 13 MAY 2013 | DOI: 10.1002/qua.24466
Little is known about the properties of the heaviest alkali metal, francium. This article provides the first electronic structure study of francium while completing a systematic study of the other alkalis. Theoretically, the alkalis should become superconductors under pressure. Lithium has been the only one experimentally verified. This study suggests that the increased d-character of the states at the Fermi level is the mechanism for superconductivity under pressure.
- Intermolecular interactions in uracil–nitrous acid complexes: structures, binding energy, topological properties, and nuclear magnetic resonance study
Batoul Makiabadi, Mohammad Zakarianejad, Sotoodeh Bagheri, Hamid Reza Masoodi and Raziyeh Sadaat Aghaie
Article first published online: 13 MAY 2013 | DOI: 10.1002/qua.24461
Hydrogen bonds play important role in the structure and stability of biomolecular complexes by determining the relationship between reactivity of a molecule and its structure. This work analyzes the hydrogen bonding interaction in, and solvent stability of, uracil-nitrous acid complexes. Nitrous acid is an important indoor pollutant and expected to cause oxidative damage to RNA. The results are expected to improve the understanding of hydrogen bonding interactions in such complexes.
- Intermolecular interactions of formic acid with benzene: Energy decomposition analyses with ab initio MP2 and double-hybrid density functional computations
Article first published online: 9 MAY 2013 | DOI: 10.1002/qua.24460
Complexes of formic acid and benzene exhibit a rich variety of noncovalent interactions and are thus reasonable prototypes for understanding such interactions between small organic molecules and aromatic compounds. This article uses a combination of ab initio and density functional theory (DFT)-based methods to find two new parameters related to B2PLYP functional. These are tested against a popular noncovalent complexation energies database. This work is expected to provide new insight into these important interactions.