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
- Hydrogen–hydrogen interaction in planar biphenyl: A theoretical study based on the interacting quantum atoms and Hirshfeld atomic energy partitioning methods
Kiamars Eskandari and Christian Van Alsenoy
Article first published online: 29 JUL 2014 | DOI: 10.1002/jcc.23698
In contrast to the classical view, both interacting quantum atoms and Hirshfeld atomic energy partitioning confirms Bader's hypothesis of HH bonding in the planar biphenyl; there is a net attractive interaction between the ortho-hydrogens. In other words, the HH bond paths (indicated by dashed lines) in the planar biphenyl are indicative of HH bonding.
- Factors affecting the computation of the 13C shielding in disaccharides
Pablo G. Garay, Osvaldo A. Martin, Harold A. Scheraga and Jorge A. Vila
Article first published online: 28 JUL 2014 | DOI: 10.1002/jcc.23697
Knowledge of the three-dimensional structures of carbohydrate molecules, as for maltose shown in the figure, is indispensable for a full understanding, at the molecular level, of the biological processes in which carbohydrates are involved. For this purpose, it is important to determine, first, which carbons can be used as probes to sense conformational changes and, second, all factors that affect the computation of the shielding, at the density functional theory (DFT) level of theory, of those carbons.
- Basis set error estimation for DFT calculations of electronic g-tensors for transition metal complexes
Morten N. Pedersen, Erik D. Hedegård and Jacob Kongsted
Article first published online: 25 JUL 2014 | DOI: 10.1002/jcc.23688
The calculation of the electronic g-tensor for electron paramagnetic resonance (EPR) is a promising route to aid experimental investigations, especially within bio-inorganic chemistry. However, as the number of basis functions greatly increase for compounds containing d-block elements, it would be desirable if smaller basis set could be used for the ligands in a so-called locally dense basis set approach. This article reports the accuracy of several locally dense basis set schemes and compare these to an extrapolated complete basis set value.
- Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene
Marco Lorenz, Bartolomeo Civalleri, Lorenzo Maschio, Mauro Sgroi and Daniele Pullini
Article first published online: 23 JUL 2014 | DOI: 10.1002/jcc.23686
The adsorption of water on graphene is computationally investigated via density functional theory combined with empirical corrections. This allows for going beyond the quality of classical or semiclassical simulations, while still keeping the computational costs under control. To model the water adsorption, we used 1 and 10 water molecules per cell, as well as a full coverage of the graphene surface. Additionally, we apply the same setup to hexagonal boron nitride supported graphene.
- Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM: On-the-fly partial charge transfer between QM and MM subsystems
Soroosh Pezeshki and Hai Lin
Article first published online: 23 JUL 2014 | DOI: 10.1002/jcc.23685
Flexible-boundary QM/MM allows on-the-fly exchange of partial charges between the QM and MM subsystems in molecular dynamics. An average total charge of −0.9 e is observed for a chloride ion and its first solvation shell treated by QM, while on average the bulk water modeled by MM carries a total charge of −0.1 e.