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
- Electronic spectra and intersystem spin-orbit coupling in 1,2- and 1,3-squaraines
Marta E. Alberto, Gloria Mazzone, Angelo D. Quartarolo, Flavio Fortes Ramos Sousa, Emilia Sicilia and Nino Russo
Article first published online: 1 SEP 2014 | DOI: 10.1002/jcc.23725
The main photophysical properties of a series of recently synthetized 1,2- and 1,3-squaraines have been investigated by means of density functional theory (DFT) and time-dependent DFT approaches. Two singlet-triplet intersystem crossings have been found, which could contribute to the excited singlet oxygen production.
- The CHARMM–TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state properties
Saleh Riahi and Christopher N. Rowley
Article first published online: 1 SEP 2014 | DOI: 10.1002/jcc.23716
The interface between CHARMM and TURBOMOLE allows researchers to perform extensive QM/MM molecular dynamics simulations using accurate quantum mechanical methods. This code also makes it possible to use a molecular mechanical model that is capable of describing induced electronic polarization within a simulation. Time-averaged electronic absorption, circular dichroism, and emission spectra can also be calculated.
- Applicability of density functional theory in reproducing accurate vibrational spectra of surface bound species (pages 1921–1929)
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.