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
- Applicability of density functional theory in reproducing accurate vibrational spectra of surface bound species
Ivana Matanović, Plamen Atanassov, Boris Kiefer, Fernando H. Garzon and Neil J. Henson
Article first published online: 28 AUG 2014 | DOI: 10.1002/jcc.23707
The capability of different density theory functionals and different approximations in the plane wave formalism was assessed in order to reproduce experimental vibrational spectra of low molecular weight adsorbates on metallic surfaces. The capability to accurately reproduce experimentally observed vibrational frequencies enhances the predictive power of the first-principle computations which is a prerequisite for the rational design of materials for applications that rely on the control of support-adsorbate interactions.
- Effects of system net charge and electrostatic truncation on all-atom constant pH molecular dynamics
Wei Chen and Jana K. Shen
Article first published online: 21 AUG 2014 | DOI: 10.1002/jcc.23713
Constant pH techniques are becoming an integral part of molecular dynamics. The effects of system net charge and electrostatic truncation on the explicit-solvent continuous constant pH molecular dynamics are reported. Enforcing charge neutrality via titratable co-ions significantly improves the accuracy of the calculated pKa values. Directions for future improvement of constant pH techniques are suggested.
- Kinetics of radical-molecule reactions in aqueous solution: A benchmark study of the performance of density functional methods
Annia Galano and Juan Raúl Alvarez-Idaboy
Article first published online: 21 AUG 2014 | DOI: 10.1002/jcc.23715
Six density functional approximations are recommended for kinetic calculations in aqueous solution: LC-ωPBE, M06-2X, BMK, B2PLYP, M05-2X, and MN12SX, in that order. This result was obtained using the SMD model, conventional transition state theory, zero-curvature tunneling correction, and experimental data as reference.
- Insights into the influence of dispersion correction in the theoretical treatment of guanidine-quinoline copper(I) complexes
Alexander Hoffmann, Richard Grunzke and Sonja Herres-Pawlis
Article first published online: 13 AUG 2014 | DOI: 10.1002/jcc.23706
Investigation of sterically encumbered guanidine-quinoline copper bis(chelate) complexes shows that the correct description requires modern dispersion correction using Becke–Johnson damping. The best structural description is obtained with the TPSSh functional but B3LYP is very suited as well in combination with the def2-TVP basis set. Optical and vibrational description is best with B3LYP/def2-TZVP and not much affected by dispersion.
- Plane-wave density functional theory investigation of adsorption of 2,4,6-trinitrotoluene on al-hydroxylated (0001) surface of (4 × 4) α-alumina
Manoj K. Shukla and Frances Hill
Article first published online: 13 AUG 2014 | DOI: 10.1002/jcc.23712
Alumina is one of the most important materials on the earth's surface, with wide applications in different areas of science and technology. The relative humidity in the environment controls the hydroxylation of the alumina surface. The results of adsorption of 2,4,6-trinitrotoluene, an energetic compound, are reported on the Al-hydroxylated (0001) surface of (4 × 4) α-alumina (α-Al2O3), obtained via the plane-wave level of density functional theory approach using PBE and a recently developed high accuracy vdW-DF2 van der Waals functional.