International Journal of Quantum Chemistry
Copyright © 2015 Wiley Periodicals, Inc., A Wiley Company
Online ISSN: 1097-461X
Associated Title(s): Journal of Computational Chemistry
Recently Published Articles
- You have free access to this contentFirst-principles approaches for strongly correlated materials: A theoretical chemistry perspective
Article first published online: 22 MAR 2015 | DOI: 10.1002/qua.24905
First-principles treatment of strongly correlated systems poses a great challenge in theoretical chemistry and condensed matter physics. While great efforts have been invested to extend current electronic structure theories to treat strong correlation, there is also increasing interest in combining first-principles approaches with model Hamiltonians to take advantage of the best of the two theoretical frameworks. This short review gives an overview of first-principles approaches currently used for strongly correlated materials, and remarks on their underlying physical ideas and theoretical limitations.
- Effects of spin contamination on estimating bond dissociation energies of polycyclic aromatic hydrocarbons
Article first published online: 18 MAR 2015 | DOI: 10.1002/qua.24904
Polycyclic Aromatic Hydrocarbons (PAH) are key molecular intermediates in the formation of soot particles, and their growth mechanism depends on the concentration of PAH radicals. In most flames, these radicals are in quasisteady state with their parent species and their yield is ultimately controlled by their thermodynamic properties and more specifically their heat of formation. This article revisits the bond dissociation energies associated with these key PAH radicals using different quantum chemistry methods.
- You have full text access to this OnlineOpen articleQCTFF: On the construction of a novel protein force field
Paul L. A. Popelier
Article first published online: 13 MAR 2015 | DOI: 10.1002/qua.24900
A novel protein force called QCTFF is parameterised without using the familiar force field expression of bonded and non-bonded interactions. Instead, it overhauls this architecture and directly captures the behaviour of an atom while interacting with other atoms. The machine learning method kriging is trained to predict four fundamental energy contributions: (i) atomic self-energy, (ii) Coulomb energy, (iii) exchange energy and (iv) correlation energy. Multipole moment represents the medium to long-range electrostatics.
- Effect of microhydration on the atmospherically important metastable carbonyl sulfide anion: Structure, energetic, and infrared study
Saptarsi Mondal, Avula Uday Teja and Prashant Chandra Singh
Article first published online: 13 MAR 2015 | DOI: 10.1002/qua.24902
Carbonyl sulfide (OCS) is the most abundant and stable sulfur-containing gas of atmosphere and plays an important role in aerosol formation. The isolated anionic form of OCS is a metastable species due to its nonexistent electron affinity but it can be stabilized by hydration and easily forms clusters with water molecules. Simulations explain the mechanism and effect of microhydration on the structure and energetic of OCS-hydrated clusters.
- Monometallic cyanide cluster fullerene YCN@C78: A theoretical prediction
Li-Juan Zhao and Dong-Lai Wang
Article first published online: 13 MAR 2015 | DOI: 10.1002/qua.24903
The synthesis of monometallic cyanide cluster endohedral fullerenes has challenged the paradigm that monometallofullerenes could only exist in the M@C2n form. The possibility of encapsulating YCN cluster in the C78 fullerene is evaluated by means of DFT computations. YCN@C78 isomers are determined to utilize two fullerene cages satisfying the isolated pentagon rule, on the basis of their low relative energies and large HOMO-LUMO energy gaps. The encaged species assume a triangular structure.