Journal of Computational Chemistry

Cover image for Vol. 38 Issue 10

Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner

Impact Factor: 3.648

ISI Journal Citation Reports © Ranking: 2015: 41/163 (Chemistry Multidisciplinary)

Online ISSN: 1096-987X

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

Author Guidelines

Manuscript Preparation

General Information | Manuscript Types | Manuscript Details | Citations | Supplementary Material | Graphical Abstract | Graphics Preparation | Cover Images | Author Services

General Information

All text and tables must be formatted in editable documents. PDF files cannot be accepted for submission. We gladly accept LaTeX files, but ask authors to limit the use of custom styles. All companion files must be uploaded along with the main LaTeX file upon initial submission.

SI units are preferred. The nomenclature sponsored by the International Union of Pure and Applied Chemistry (IUPAC) is requested for chemical compounds. Chemical bonds should be correctly placed and double bonds clearly indicated. Indicate valence by superscript plus and minus signs. Authors of papers presenting ab initio electronic structure calculations or force-field calculations should follow the respective IUPAC guidelines (see J. Comput. Chem. 20, 1587-1590 and 1591-1592).

For information on editorial policies and processes, please see our extended guidelines.

Manuscript Types

Full Papers are comprehensive reports of important recent advances in the development of basic theory, computational methodologies and their relevant applications that provide significant insight to problems of broad interest in chemistry, physics, biology and materials science. Theoretical reports that are correlated with relevant experimental data or have substantial predictive value of experimental observable or novel materials properties are especially welcome in the Journal of Computational Chemistry. Full Papers should include a 150-word abstract and a graphical table of contents image and 75-word summary. The opening sentence of the manuscript should summarize the reasons for the undertaking of the work and the main conclusions that can be drawn. The main text should contain sections with brief subheadings, a summary of the major conclusions of the paper and a Methods section containing sufficient detail to reproduce the work. Full Papers are peer-reviewed and include received, revised and accepted dates.

Reviews are comprehensive surveys of recent progress in a topic of broad interest in computational chemistry, providing the readership with an appreciation of the importance of the work, a summary of recent developments and a guide to the relevant literature. Citations should be selective and not biased towards a single research group. Reproduction of key images from the cited literature is encouraged; however, please note that permissions must be obtained from the figure's copyright holder, typically the journal in which the figure first appears. The permission forms must be included with the submission and the figure caption must state that it is a reproduction. Authors' photo and brief (75-word) biographies should be included, along with a 150-word abstract and a graphical table of contents image and 75-word summary. Reviews are normally by invitation, but unsolicited proposals are also considered. Reviews are peer-reviewed and include received, revised and accepted dates.

Rapid Communications are brief reports of original research of unusual urgency, significance and broad interest to the theoretical and experimental chemistry communities alike. The major concepts of the work must not have appeared previously as report, publication or symposium proceedings. Rapid Communications are designed to offer extremely fast peer-review and publication times. The published articles include received, revised and accepted dates. Rapid Communications should be limited to 1,500 words, 3 display items (figures and/or tables) and 20 references. Rapid Communications should include a 150-word abstract and a graphical table of contents image and 75-word summary. The opening sentence of the manuscript should state the reasons for the undertaking of the work and the main conclusions that can be drawn. The main text should be followed by a Methods section containing sufficient detail to reproduce the work. Headings should not be used in the main text.

Software News and Updates are reports on new or upgraded programs and algorithms that are of use to the computational chemistry community. Submitted reports will be reviewed and should focus clearly on scientific progress in computational chemistry. Submissions of mainly commercial content are not acceptable. For authors submitting these manuscript types, please select "Software News and Updates" as your manuscript type and Prof. Schreiner as your selected editor. Software News and Updates articles should include a 150-word abstract and a graphical table of contents image and 75-word summary.

Manuscript Details


While templates are not mandatory for submission, we recommend the use of the below templates.

Microsoft Word Documents

For manuscripts created in a word-processing program (e.g., MS Word or WordPerfect), a separate text-only .doc, .docx, .rtf, or .ps file should be uploaded for the entire manuscript. Tables and Figures can be included either in line with the text, at the end of the text or as separate files. All figures and tables must be numbered and cited sequentially in the manuscript. If uploading images as separate files, all captions should be included separately at the end of the manuscript.

LaTeX Documents

Upload the main LaTeX file first, selecting the file designation of "Main Document". All files related with the main LaTeX document and needed for processing must be uploaded after that and designated as "TeX/LaTeX Suppl Files". File names are case sensitive and also sensitive to embedded fonts. Be sure to upload all style and class, reference and bibliography files that are part of the document. We ask that authors limit the use of unique styles. If changes are made to the main LaTeX document after all of the related files have been uploaded, all supplementary LaTeX files will have to be removed and re-uploaded. It is recommended that a PDF copy of the manuscript is uploaded as separate file, also designed as "Main Document".

You may submit your manuscript in RevTeX4; however, at the end of the submission process you will need to check the PDF file conversion twice in order to produce a clean file for review. Failure to run the conversion twice will result in file corruption and the manuscript will need to be resubmitted.

Please remember to check the PDF file conversion carefully for all figures before submitting your document. If you do not see all of your files, check the log file for internal errors.

Additional information for TeX/LaTeX authors:

  • All referenced files will be listed under the Main Document file as a log and will appear in green when successfully uploaded. If a file appears in the log in red, then the file that is referenced in the Main Document is either missing or incorrectly uploaded. Directory structures should not be used when referencing external files in order to prevent file corruption.

  • When uploading a TeX/LaTeX main document, the system will analyze the file to determine what additional resource files (such as image files and bibliographic files) are necessary to complete the document. The system will not allow you to submit your manuscript until you have completed your TeX/LaTeX document upload, including all necessary resource files. The system will also not allow you submit your manuscript if you designate a file as a TeX/LaTeX Suppl File and it is not referenced by any TeX/LaTeX files uploaded to the system.

  • When you view the HTML proof of your manuscript, the link to your TeX/LaTeX document will open the PDF proof. This is necessary to ensure all formulas and other special formatting are rendered correctly.

  • Files uploaded as TeX/LaTeX Suppl Files will not be viewable as individual files in the HTML proof and will not be rendered independently of the entire TeX/LaTeX document. Therefore, images and other content will show up in the PDF proof at the location specified in your TeX/LaTeX document. In addition, captions for images displayed within a TeX/LaTeX proof must be created in the TeX/LaTeX document, since image proofs cannot be created separately.

Cover Letter

Your cover letter should contain a brief summary of the submitted work and answer the following key questions:

  • Why is this topic important?
  • Why are the results significant?
  • What is the key result?
  • What is the advance on previous work?
  • Why are you submitting it to this journal?
  • Why will the journal's audience be interested in this paper?
  • What applications is the technology described in the manuscript going to be useful for?

In addition, the cover letter should disclose scientific or financial conflicts of interest, list related papers in press or under consideration elsewhere, and provide suggestions for qualified reviewers in the field. Up to three non-preferred reviewers can also be listed. Please note the editors will normally honor requests to exclude non-preferred reviewers whenever possible.


Titles should be 15 words or less. Please avoid terms such as novel, new and first.


Authors are asked to provide up to five keywords during submission. Include these after the abstract in the main manuscript.


All figures must be numbered according to their place in the text and include a legend. See below for more information on graphics preparation.


All tables must be editable, numbered according to their place in the text, and include titles.


EndNote journal reference style files for PC and Mac can be downloaded from


Literature citations should be formatted to the following guidelines, using the Chemical Abstracts Service Source Index (CASSI) recommendations for title abbreviations.

Books1. Koros, W. J.; Chern, R. T. In Handbook of Separation Process Technology; Rousseau, E. D.; Russell, B., Eds.; Wiley: New York, 1987; Vol. 2, Chapter 20, pp 34-45.
Book Series2. Koros, W. J.; Chern, R. T. In Polymers for Fun and Profit; Rousseau, E. D., Ed.; ACS Symposium Series 518; American Chemical Society: Washington, DC, 1997; p 45.
Journals3. Guan, L., Jiménez, M. E. G., Walowski, C., Boushehri, A., Prausnitz, J. M. and Radke, C. J. J. Appl. Polym. Sci. 2011, 122, 1457–1471.
Conference Proceedings4. Medium, K. P. In Polymers Revealed, Proceedings of the 5th Annual Conference on Hidden Polymers, Istanbul, Turkey, Sept 5–21, 1976; Bluto, M., Ed.; Elsevier: New York, 1977.
Theses5. Big, G. H. Polymers in the Automotive Industry. Ph.D. Thesis, University of Scoggins, Fort Lee, MN, June 1954.
Patents6. Norman, L. O. (Michelin Co.). U.S. Patent 4,199,533, April 22, 1980.
Online Sources7. J. A. Woolam Co., Ellipsometry tutorial. (accessed May 1, 2010).

Supplementary Material

Supplementary material for review can be uploaded as .pdf, .doc, .docx, .rtf, or .ps files and designated as "supplementary material for review". Please do not provide separate files for tables or figures include in the supplementary material. Supplementary material may also include (but is not limited to) video clips, large sections of tabular data, program code or electronic graphical files that are otherwise not suitable for print media.

Graphical Abstract

All articles published in the Journal of Computational Chemistry must include an image and short text for the Table of Contents (TOC). An attractive full color image for the TOC should be sent at the time of manuscript submission. The image may be specifically designed for the table of contents and is meant to convey the broader importance of the work and thereby capture the reader's attention. The image must be square with dimensions of 2 inches/5 cm. The use of graphs and images consisting of several parts is strongly discouraged. The accompanying table of contents text (less than 75 words) is not an abstract but together with the graphic should convey the paper's essence and wider implications to a non-specialist audience. Examples of graphical abstracts can be found here

Graphics Preparation

Images can be provided within the main document or separately as image files. If supplied separately, please ensure the Figure captions are supplied in editable format and are not included in the image file.

Image resolution

All line art should be either vector files or, if this is not feasible, have a resolution of 1200 dpi. Grayscale and color figures must have a resolution of at least 300 dpi. To ensure that your digital graphics are suitable for print, please use the Rapid Inspector software available at This free application will help you to inspect and verify illustrations for print quality and resolution.

Image sizing

Images should be created or scaled to the size intended for print; no enlargement or reduction should be necessary. Image files should be cropped to remove non-printing borders. Files should be checked carefully for any type, lines, or other elements outside the illustration that are not intended for print. Such elements should be removed before submission. Image orientation should be the same as intended for print.

Chemical structures

Chemical structures and reaction schemes should be drawn with an appropriate drawing program. The most suitable settings that should be used with ChemDraw are listed below. The settings of other programs should be adjusted similarly.

The most suitable settings for ChemDraw are:

1. Drawing settings:

  • Chain angle: 120°
  • Bond spacing: 18% of width
  • Fixed length: 14.4 pt (0.508 cm, 0.2 in.)
  • Bold width: 2.0 pt (0.071 cm, 0.0278 in.)
  • Line width: 0.6 pt (0.021 cm, 0.0084 in.)
  • Margin width: 1.6 pt (0.056 cm, 0.0222 in.)
  • Hash spacing: 2.5 pt (0.088 cm, 0.0347 in.)

2. Text settings:

  • Font: Arial (PC) or Helvetica (Mac)
  • Size: 10 pt

3. Preferences:

  • Units: Points
  • Tolerance: 3 pixels

4. Page setup:

  • Paper: U.S. letter

5. Maximum image widths:

  • Single column: 19 picas (8.096 cm, 3.187 in.)
  • Double column: 40 picas (16.906 cm, 6.656 in.)
  • Graphical abstract: 18 picas (7.62 cm, 3.0 in.)
  • Maximum depth: 13.5 picas (5.715 cm, 2.25 in.)

Cover Images

The Journal of Computational Chemistry welcomes suggestions for images to appear on the cover. Cover images should be provided at 8.25 x 8.25 inches at 300 dpi. These illustrations are related to, but not necessarily included in, their manuscript. Authors should separately submit a brief caption for their illustration. Please contact our Editorial Office if you would like to suggest a cover image. To view past cover images please visit our cover gallery.

Author Services

Please click here to learn about author tools that Wiley provides to help you through the publication journey.

Online production tracking is now available for your article through Wiley-Blackwell's Author Services. Author Services enables authors to track their article - once it has been accepted - through the production process to publication online and in print. Authors can check the status of their articles online and choose to receive automated emails at key stages of the production process. Authors will receive an email with a unique link that enables them to register and have their article automatically added to the system. Please ensure that a complete email address is provided when submitting the manuscript. Visit for more details on online production tracking and for a wealth of resources including FAQs and tips on article preparation, submission, and usage statistics. Language editing services, as well as translation and figure formatting, are offered by Wiley at