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: 3.601
ISI Journal Citation Reports © Ranking: 2013: 36/148 (Chemistry Multidisciplinary)
Online ISSN: 1096-987X
Recently Published Articles
- Features of CPB: A Poisson–Boltzmann solver that uses an adaptive cartesian grid
Marcia O. Fenley, Robert C. Harris, Travis Mackoy and Alexander H. Boschitsch
Article first published online: 27 NOV 2014 | DOI: 10.1002/jcc.23791
Electrostatic potential maps and polar solvation (ΔGel) and binding (ΔΔGel) energies computed with the Poisson–Boltzmann equation (PBE) are widely used in biophysical applications. By using an adaptive Cartesian grid and least-squares reconstruction schemes, the PBE solver CPB can produce high resolution surface electrostatic potential maps and predict ΔGel and ΔΔGel for large biomolecular assemblies, such as ribosomes and viruses, with lower computational demands than other PBE solvers.
- Pentaatomic planar tetracoordinate silicon with 14 valence electrons: A large-scale global search of SiXnYmq (n + m = 4; q = 0, ±1, −2; X, Y = main group elements from H to Br)
Jing Xu and Yi-hong Ding
Article first published online: 27 NOV 2014 | DOI: 10.1002/jcc.23792
The 14 electrons of planar tetracoordinate silicon were systematically searched for the first time, finding nine global minimum ptSi, that is, Li3SiAs2−, HSiY3 (Y = Al/Ga), Ca3SiAl−, Mg4Si2−, C2LiSi, Si3Y2 (Y = Li/Na/K). The former six systems represent the first prediction. In light of the very limited global ptSi examples, the presently designed six systems with 14e are expected to enrich the exotic ptSi chemistry and welcome future laboratory confirmation.
- Improving the Q2MM method for transition state force field modeling
Elaine Limé and Per-Ola Norrby
Article first published online: 27 NOV 2014 | DOI: 10.1002/jcc.23797
The Quantum-to-molecular mechanics method for parameterization of force fields has been augmented by a projection along normal modes, allowing a close fit to natural force constants while retaining a positive curvature at the TS.
- Symmetry calculation for molecules and transition states
Nick M. Vandewiele, Ruben Van de Vijver, Kevin M. Van Geem, Marie-Françoise Reyniers and Guy B. Marin
Article first published online: 24 NOV 2014 | DOI: 10.1002/jcc.23788
The fast and accurate automated calculation of the rotational symmetry number of molecule opens up an array of applications in computational chemistry. This work discusses a novel algorithm for the determination of symmetry numbers based on an augmented graph representation of the chemical structure. The general applicability for a diverse range of molecules and transition states is illustrated. The application of the algorithm on a database of 50,000 molecules is presented as a test case.
- Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers
Jing Huang, Likai Du, Deping Hu and Zhenggang Lan
Article first published online: 21 NOV 2014 | DOI: 10.1002/jcc.23778
The systematical calculations with different levels of electronic-structure methods are conducted to understand the optoelectronic properties of conjugated dendrimers. The electronic characters of excited states, namely the contributions of intraunit local excitations and interunit charge-transfer excitations within all interacting conjugated branches, are analyzed by the one-electron transition density matrix. This work provides theoretical insights of photoinduced energy transfer in solar energy conversions for novel tree-like photovoltaic materials.