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Journal of Computational Chemistry is a peer-reviewed journal published by Wiley, covering Advanced Chemical Physics Studies, Protein Structure and Dynamics, Spectroscopy and Quantum Chemical Studies. Over its lifetime it has published 10,886 papers, which have received 950,121 citations.
| Publisher | Wiley |
|---|---|
| Reference style | Author–year (Chicago) Author–year — (Smith, 2023) in the text Smith, Ada, Ben Jones, and Cara Lee. 2023. "A Representative Article Title." Journal of Computational Chemistry 12 (3): 45–58.
Formats any DOI in Journal of Computational Chemistry style. No sign-up. |
| Publishes research in | Advanced Chemical Physics Studies Protein Structure and Dynamics Spectroscopy and Quantum Chemical Studies Crystallography and molecular interactions Computational Drug Discovery Methods |
| ISSN | 0192-8651 |
| Citation impact (2-yr) | 2.57 |
| h-index | 283 |
| i10-index | 5,689 |
| Article processing charge | $4,840 |
| Top institutions publishing here | Centre National de la Recherche Scientifique |
| Journal website | www3.interscience.wiley.com |
| You get | A submission-ready PDF and the editable LaTeX source — ready to submit. |
Citations each year’s papers have accumulated so far — the most recent years are still building up.
The design, implementation, and capabilities of an extensible visualization system, UCSF Chimera, are discussed. Chimera is segmented into a core that provides basic services and visualization, and extensions that provide most higher level functionality. This architecture ensures that the extension mechanism satisfies the demands of outside developers who wish to incorporate new features. Two unusual…
Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, in a line, in a plane or in a spatial scope. (2) Population analysis. (3) Bond order analysis. (4) Orbital composition analysis. (5) Plot density-of-states and…
AutoDock Vina, a new program for molecular docking and virtual screening, is presented. AutoDock Vina achieves an approximately two orders of magnitude speed-up compared with the molecular docking software previously developed in our lab (AutoDock 4), while also significantly improving the accuracy of the binding mode predictions, judging by our tests on the training set…
A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97-D is proposed. It is based on Becke's power-series ansatz from 1997 and is explicitly parameterized by including damped atom-pairwise dispersion corrections of the form C(6) x R(-6). A general computational scheme for the parameters used in this…
It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT-D methods has only a minor impact on the quality of the results. For 12 different functionals, a standard "zero-damping" formula and rational damping to finite values for small interatomic distances according to Becke and…
