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
- How different is pyrimidine as a core component of DNA base from its diazine isomers: A DFT study?
Subhojyoti Chatterjee and Feng Wang
Version of Record online: 22 AUG 2016 | DOI: 10.1002/qua.25229
The question why nature chooses pyrimidine as a core component of DNA bases over other diazine isomers, that is, pyrazine and pyridazine, requires an investigation at the molecular level. In addition to being the most stable isomer, pyrimidine possesses unique properties including a single absorption band in the region of 200–300nm UV-Vis spectrum and s-like HOMO. Pyrimidine is also the preferred structure in the energy decomposition analyses with the favorite NCN bond revealed by graph theory.
- The electron delocalization range in stretched bonds
Arshad Mehmood and Benjamin G. Janesko
Version of Record online: 17 AUG 2016 | DOI: 10.1002/qua.25225
Electron delocalization is fundamental to chemical bonding. Electron delocalization range function EDR ( ) quantifies the degree to which electrons at point in a calculated wavefunction delocalize over distance d. The EDR illustrates electron localization in compressed bonds as well as delocalization, fractional occupancy, and left-right correlation in stretched bonds. The EDR also shows how simple mean-field theories over-delocalize stretched bonds, a delocalization error that is fixed in accurate multireference calculations.
- You have free access to this contentMultiscale modeling for interpreting nuclear magnetic resonance relaxation in flexible molecules
Mirco Zerbetto and Antonino Polimeno
Version of Record online: 9 AUG 2016 | DOI: 10.1002/qua.25215
This tutorial review provides a comprehensive description of a multiscale integrated computational approach to the calculation of nuclear magnetic resonance relaxation data of flexible molecules in solution based on the definition, ab initio parametrization, and solution of a stochastic diffusive equation for a set of relevant molecular coordinates.