Journal of Computational Chemistry
© Wiley Periodicals, Inc.
Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner
Impact Factor: 3.648
ISI Journal Citation Reports © Ranking: 2015: 40/163 (Chemistry Multidisciplinary)
Online ISSN: 1096-987X
Recently Published Articles
- Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit
Junji Seino and Hiromi Nakai
Version of Record online: 25 JUL 2016 | DOI: 10.1002/jcc.24455
The n-scheme fitting models were developed based on informatics techniques using hierarchical basis sets with small cardinal numbers to reproduce correlation energies at the complete basis set limits. Systematic assessments on the Gaussian-3X and Gaussian-2 sets revealed that the fitting models drastically reduced errors with equal or smaller computational effort.
- Geometrical control of the interatomic coulombic decay process in quantum dots for infrared photodetectors
Praphasiri Dolbundalchok, Daniel Peláez, Emad F. Aziz and Annika Bande
Version of Record online: 25 JUL 2016 | DOI: 10.1002/jcc.24410
A next-generation quantum dot (QD) infrared photodedector is proposed in which radiation absorption and electron emission are localized on either of two vertically-aligned singly-charged GaAs QDs among which an efficient energy transfer process, the interatomic Coulombic decay, is operative. Speed-optimized highly-accurate electron dynamics calculations on numerous architectures reveal how the performance may be custom-made through tuning the QDs’ geometries.
- The nature of structure and bonding between transition metal and mixed Si-Ge tetramers: A 20-electron superatom system
Xiaojun Li, Zhijun Yan and Shuna Li
Version of Record online: 25 JUL 2016 | DOI: 10.1002/jcc.24456
A novel superatom species with 20-electron system, SixGeyM+ (x + y = 4; M = Nb, Ta), is proposed and possesses spherically double (π and σ) aromaticity with high stability.
- A generalized operational formula based on total electronic densities to obtain 3D pictures of the dual descriptor to reveal nucleophilic and electrophilic sites accurately on closed-shell molecules
Jorge I. Martínez-Araya
Version of Record online: 22 JUL 2016 | DOI: 10.1002/jcc.24453
The so-called dual descriptor reveals the most susceptible regions to undergo nucleophilic (dark-colored lobes) and electrophilic attacks (white-colored lobes), but its original operational formula based on electronic densities does not take into account degeneracies in frontier molecular orbitals, thus providing an incorrect description of the local reactivity as depicted by the middle image for C60. This article proposes an operational formula that takes into account those degeneracies as indicated by the right-most image.
- Design of rotaxane through image threshold segmentation of electrostatic potential image
Pingying Liu, Qiufeng Chen and Jing Ma
Version of Record online: 21 JUL 2016 | DOI: 10.1002/jcc.24452
With the aid of computer image processing technology, an electrostatic potential-based image segmentation methodology is implemented to evaluate the relative binding strength of rotaxane and other more complicated interlocked systems. The size and electrostatic compatibility criteria are demonstrated to be useful in the rational design and construction of novel interlocked architectures.