Journal of Computational Chemistry

Cover image for Vol. 35 Issue 25

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

Associated Title(s): International Journal of Quantum Chemistry, Wiley Interdisciplinary Reviews: Computational Molecular Science

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Recently Published Articles

  1. 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

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    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.

  2. 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

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    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.

  3. 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

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    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.

  4. 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

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    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.

  5. Molecular sensing using armchair graphene nanoribbon

    Mohammad Reza Rezapour, Arunkumar Chitteth Rajan and Kwang S. Kim

    Article first published online: 13 AUG 2014 | DOI: 10.1002/jcc.23705

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    An electron transport system composed of an armchair graphene nanoribbon with a molecule or molecules attached onto its surface can be considered as a Fano–Anderson structure. Reductions appearing in the transmission profile of the system due to Fano resonance are unique for each molecule. These dips, representing molecular fingerprints, would be a promising tool to molecular recognition and configurational analysis.