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
- The READY program: Building a global potential energy surface and reactive dynamic simulations for the hydrogen combustion
César Mogo and João Brandão
Article first published online: 24 APR 2014 | DOI: 10.1002/jcc.23621
READY is a program for studying reactive dynamic systems. Starting from existing potential energy surfaces for each of the most important elementary reactions present in the system and from atoms intermolecular forces, READY constructs a global potential to integrate the equations of motion. Here, it is applied to the combustion dynamics of a mixture of hydrogen and oxygen using accurate potential energy surfaces for all the systems involving up to four oxygen and hydrogen atoms.
- Acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multiconfigurational wave function
Masaki Okoshi and Hiromi Nakai
Article first published online: 24 APR 2014 | DOI: 10.1002/jcc.23617
The Lagrange interpolation of molecular orbital (LIMO) method, which accelerates the self-consistent field (SCF) convergence in ab initio molecular dynamics simulations, is extended to the multiconfigurational (MC) wave function theories, including the complete active space SCF and restricted active space SCF methods. The reduction in the number of SCF iterations of 20–70% is achieved by the MC-type LIMO method.
- Performance of DFT+U method for prediction of structural and thermodynamic parameters of monazite-type ceramics
Ariadna Blanca Romero, Piotr M. Kowalski, George Beridze, Hartmut Schlenz and Dirk Bosbach
Article first published online: 24 APR 2014 | DOI: 10.1002/jcc.23618
Because of high resistance to the radiation damage, monazite ceramics are considered as nuclear waste form candidates. Before their utilization in nuclear waste management, their properties and behavior under repository conditions must be well understood and characterized. DFT simulations could be ideal for such studies, but result in unsatisfactory prediction of properties of these materials. We show that affordable DFT+U method, with the Hubbard U parameter derived ab initio for each lanthanide-element and structure, leads to significant improvement in that aspect. The picture shows superb prediction by PBEsol+U method for LnO bond length in monazite-type crystalline solids.
- Surface electronic structure calculations using the MBJLDA potential: Application to Si(111)2 × 1
Phillip V. Smith, Marian W. Radny and G. Ali Shah
Article first published online: 22 APR 2014 | DOI: 10.1002/jcc.23615
A general procedure and justification for applying the MBJLDA exchange and correlation potential to the determination of the electronic structure of surfaces is presented. It is shown that this approach predicts an electronic structure for the Si(111)2 × 1 surface which is comparable in accuracy to that resulting from the GW approach, and generally more accurate than the results obtained using hybrid functionals, both of which are far more computationally demanding.
- Efficient 3D kinetic monte carlo method for modeling of molecular structure and dynamics
Mikhail Panshenskov, Ilia A. Solov'yov and Andrey V. Solov'yov
Article first published online: 22 APR 2014 | DOI: 10.1002/jcc.23613
An efficient Monte Carlo extension of a computational suite MBN Explorer was developed for studying self-assembly phenomena in systems of increasing complexity. Among morphologies of various objects which exist in nature, fractal shapes are of key interest. Because of their surface for three-dimensional (3D) structures, or perimeter for 2D structures, they present important possibilities to interaction with environment. The article introduces the algorithms of the code and employs it for studying silver fractal formation on graphite surface.