Journal of Computational Chemistry
Copyright © 2014 Wiley Periodicals, Inc., A Wiley Company
Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner
Impact Factor: 3.835
ISI Journal Citation Reports © Ranking: 2012: 34/152 (Chemistry Multidisciplinary)
Online ISSN: 1096-987X
Recently Published Articles
- Reactivity index based on orbital energies
Takao Tsuneda and Raman K. Singh
Article first published online: 17 APR 2014 | DOI: 10.1002/jcc.23599
Chemical reactivity depends on the orbital energy gap contributing to the reaction in the initial reaction process. This is because the small orbital energy gap gradient indicates the precursory charge transfer process, while the large gradient implies the initial structural transformation. Analyses using a normalized reaction diagram show that large orbital energy gap gradients are given for specific reactions, including several SN2 reactions, which are experimentally established to get around the optimum reaction pathways.
- Using operators to expand the block matrices forming the Hessian of a molecular potential
Article first published online: 16 APR 2014 | DOI: 10.1002/jcc.23609
Compact expressions for the derivatives of a molecular potential are important for use in theoretical and practical applications. In this work, the second-order derivatives are expanded in terms of operators. This leads to a new set of formulas that can be implemented efficiently in high-level programming languages.
- SN1-SN2 and SN2-SN3 mechanistic changes revealed by transition states of the hydrolyses of benzyl chlorides and benzenesulfonyl chlorides
Shinichi Yamabe, Guixiang Zeng, Wei Guan and Shigeyoshi Sakaki
Article first published online: 14 APR 2014 | DOI: 10.1002/jcc.23607
Transition states of hydrolysis reactions ZC6H4XCl are investigated with specific water molecules (n = 6, 9, 11, 17, 23, and 29), where X = CH2, and SO2 and Z = O2N, Cl, H, H3C, and H3CO. In the case of a large n value and an electron-donating Z group, the hydrolysis reaction occurs through a SN2 mechanism. However, the combination of a small n value and an electron-withdrawing Z group converts the reaction mechanism to SN3.
- gWEGA: GPU-accelerated WEGA for molecular superposition and shape comparison
Xin Yan, Jiabo Li, Qiong Gu and Jun Xu
Article first published online: 11 APR 2014 | DOI: 10.1002/jcc.23603
A graphic processing unit (GPU)-accelerated weighted Gaussian algorithm for shape and/or pharmacophore features-based molecular superimposing is reported. The algorithm can search more than 55 million three-dimensional structures per second with multiple GPU nodes.
- Analyzing the electric response of molecular conductors using “electron deformation” orbitals and occupied-virtual electron transfer
Marcos Mandado and Nicolás Ramos-Berdullas
Article first published online: 27 MAR 2014 | DOI: 10.1002/jcc.23595
Electron deformation orbitals and occupied-virtual electron transfer induced by a constant external electric perturbation provide an orbital picture of the charge transfer process. The proposed methodology is qualitatively related to the band model of conductivity and allows discernment between good and poor unimolecular conductors in terms of their electronic structure.