Journal of Computational Chemistry

Cover image for Vol. 38 Issue 28

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

Impact Factor: 3.229

ISI Journal Citation Reports © Ranking: 2016: 53/166 (Chemistry Multidisciplinary)

Online ISSN: 1096-987X

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

Additional Guidelines for Publication in the Journal of Computational Chemistry


Aims and Scope | Editors and Contact Information | Impact Factor | Citing the Journal

Editorial Policies

Publication Ethics | Author Responsibilities | Human and Animal Rights | OnlineOpen | National Institute of Health Grantees | Image Processing

Editorial Process

Online Submission | Peer Review | Review and Revision | Appeals | Proofs | Licensing and OnlineOpen | EarlyView Online Publication


Aims and Scope

The Journal of Computational Chemistry publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.

Editors and Contact Information

Editor information including contact details can be found on the journal homepage under Editorial Board.

Impact Factor

The 2015 ISI Impact Factor for the Journal of Computational Chemistry is 3.648.

Citing the Journal

To make sure that references to this journal are correctly recorded and resolved, please use "J. Comput. Chem.", either with year, volume, and page numbers or with year and the DOI:

  • J. Comput. Chem. 2012, DOI: 10.1002/jcc.22920
  • J. Comput. Chem. 2012, 33, 920–957

Editorial Policies

Publication Ethics

The authors, reviewers, and editors of the Journal of Computational Chemistry are expected to follow the standards defined by the Committee on Publication Ethics. In particular, authors should not submit manuscripts that contain previously published results, plagiarized material, fictitious results, or intentional reference omissions. Manuscripts currently being considered for publication elsewhere will not be considered. Publication of abstracts and presentations at scientific meetings will not jeopardize full publication.

Authors should disclose related manuscripts that are under consideration or in press elsewhere, describing their relationship to the submitted manuscript and providing copies preferably at submission, and in any case upon request.

Authors should not submit manuscripts reporting essentially the same research to multiple journals. In addition, authors should not intentionally fragment research into multiple manuscripts if a single report would be more appropriate.

Scientific Misconduct Issues: Any alleged violation of any of the rules of scientific publishing ethics as defined by the Committee on Publication Ethics ( will be investigated confidentially in accord with standard Wiley–Blackwell procedures as outlined in our best practices guide ( If the violations are found to be sufficiently serious, the Editor-in-Chief will request that the authors provide a written explanation. If the authors do not provide an explanation or the explanation is unsatisfactory, such that the journal's Editorial Team finds that the evidence clearly shows that a violation of our publishing ethics policy has occurred, the manuscript will be rejected or retracted, depending on current status. In such cases the Editors reserve the right to both notify the authors' institution of the violation of the journal's scientific ethics policy and impose punitive actions, e.g., a ban on publishing in the journal. The above course of action will also take effect if it is established that authors have violated any of the basic rules of ethical scientific conduct.

Author Responsibilities


Credit for authorship should be based on:

  • substantial contributions to research design,
  • the acquisition, analysis or interpretation of data, drafting the paper or revising it critically,
  • approval of the submitted and final versions.

Authors should meet all three criteria. All contributors who do not meet all the criteria for authorship should be listed in the acknowledgement section. In order to guarantee that appropriate authorship credit is given to all contributors we request that a brief but exhaustive statement describing the contribution of every listed author is added to the manuscript, after the conclusion and before the references.

The corresponding author should take responsibility for communicating with all other authors and getting their approval for the final version to be published.

Funding and competing financial interests

Authors must disclose all sources of funding for their research and its publication, or for their publication if it is not a research publication. All authors must provide details of competing financial interests (e.g., employment, significant share ownership, patent rights, consultancy, research funding) in any company or institution that might benefit from their publication.


Authors must declare that the submitted work is their own and that copyright has not been breached in seeking its publication.


Authors should declare that the submitted work has not previously been published in full, and is not being considered for publication, elsewhere. Publication of abstracts and presentations at scientific meetings will not jeopardize full publication.

Human and Animal Rights

Manuscripts containing animal experiments must include a statement in the Experimental section that permission was obtained from the relevant national or local authorities. The institutional committees that have approved the experiments must be identified and the accreditation number of the laboratory or of the investigator given where applicable. If no such rules or permissions are in place in the country where the experiments were performed, then this must also be clearly stated. Manuscripts with experiments with human subjects or tissue samples from human subjects must contain a disclaimer in the Experimental ection to state that informed signed consent was obtained from either the patient or from the next of kin.


OnlineOpen is available to authors of primary research articles who wish to make their article available to non-subscribers on publication, or whose funding agency requires grantees to archive the final version of their article. With OnlineOpen, the author, the author's funding agency, or the author's institution pays a fee to ensure that the article is made available to non-subscribers upon publication via Wiley Online Library, as well as deposited in the funding agency's preferred archive. For the full list of terms and conditions, see

Any authors wishing to make use of our OnlineOpen program for their article will be required to complete the payment form available from our website at

Prior to acceptance there is no requirement to inform an Editorial Office that you intend to publish your paper OnlineOpen if you do not wish to. All OnlineOpen articles are treated in the same way as any other article. They go through the journal's standard peer review process and will be accepted or rejected based on their own merit.

National Institute of Health Grantees

Pursuant to National Institute of Health (NIH) mandate, Wiley-Blackwell will post the accepted version of contributions authored by NIH grant-holders to PubMed Central upon acceptance. This accepted version will be made publicly available 12 months after publication. For further information, see

Image Processing

While a certain degree of image processing is acceptable, and sometimes unavoidable, images submitted for publication should be minimally modified, and any modification to original raw data should be clearly and fully disclosed. Images submitted must accurately represent the original data, and authors must provide, if requested by the editors, unprocessed and raw data to aid in the reviewing process. Image-processing details should be disclosed in full, either in the figure legends, the Experimental section, or in the Supporting Information. This should include the software used and the settings and methods applied in manipulations. Processing should be applied equally to the entire image and also to controls. Processing that obscures data or emphasizes certain regions at the expense of others should not be employed. When used, false-color and nonlinear adjustments, such as gamma correction, deconvolution, filtering, thresholding, and projection, should be clearly indicated in the manuscript.

In the case of gels and blots, cropped images may be used when necessary for clarity and conciseness. As previously mentioned, these modifications must be clearly stated, and the full gels and blots should be provided as Supporting Information. A clear line should mark the boundary between different gels where these were cropped, and all important bands should be maintained in the image.


No page charges will be levied against the authors. Charges may be incurred in the case of extensive corrections during the proofs. In the online edition of the Journal, all images will be reproduced in full color at no addditional cost. In the print eidtion of the Journal, color figures will be reproduced at a nominal fee; otherwise, in print the figures will appear in grayscale.

Editorial Process

Online Submission

Manuscripts must be submitted using our online submission system available at If you require technical assistance, you will find details of how to contact ScholarOne Support directly by clicking the GET HELP NOW link that appears at the top of every Manuscript Central page. You may also contact the editorial office for assistance at or see more information in Tips for Uploading Files and Images (PDF format).

Guidelines for preparing your manuscript for submission, including file formats and image resolution, can be found at the end of this document under Manuscript Preparation.

Submission policies

A title page listing title, author(s), and affiliation(s) should be supplied with each manuscript. Unless otherwise noted, all correspondence will be conducted with the author who submits the manuscript.

Manuscripts have to be written in English: incorrect English could obscure the technical aspects of the manuscript and it is the author's responsibility to ensure the language is understandable. A list of available language editing services can be found at Note: Manuscripts that are returned by authors more than six months after the request for revision from the Editor will be considered as new submissions.

Authors selecting Dr. Brooks or Dr. Schreiner as the editor of record for the review process must also suggest three to five preferred reviewers for the paper and enter the information into the appropriate form for submission (not in the cover letter). Suggested reviewers should not be collaborators or colleagues. Please include referee name as well as both institution and e-mail addresses.

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?

In addition, the cover letter should disclose scientific or financial conflicts of interest and list related papers in press or under consideration elsewhere.


Authors are asked to provide up to five keywords that best characterize the paper. These keywords are required for indexing of the manuscript.

Copyright Transfer Agreement

A signed Copyright Transfer Agreement (CTA) is required to be completed after manuscript acceptance. This must be done using the Wiley Author Licensing Service where authors may also indicate whether the article should be OnlineOpen. After acceptance you will receive an email from Author Services with a link to your "My Publication" page and you will be guided through the process in order to select and sign the correct CTA form. Only original papers will be vested in the publisher. No article can be published unless accompanied by a signed publication agreement, which serves as a transfer of copyright from author to publisher. It is the author's responsibility to obtain written permission to reproduce materials that has appeared in another publication.

Peer Review

Manuscripts are selected for external peer review based on the importance, novelty, interest of the work to the wider community, and quality of the described research. Manuscripts that are not selected for external peer review are normally returned to the author within five working days.

Selected manuscripts describing original research are normally sent to at least two experts for evaluation. Peer review for the Journal of Computational Chemistry is closed, i.e., reviewer identities are not disclosed to the author except at the reviewer's request and if the editor feels that it is appropriate to do so. The editor will provide a decision as soon as sufficient reviews have been returned.

Review and Revision

Manuscripts may be accepted for publication without change or with minor changes. If revisions are needed, the manuscript may be sent back to the original reviewer(s) for re-evaluation. If significant additional work is required, the editor may recommend that a new version of the manuscript is submitted at a future date. In all cases, a point-by-point detailed response to the concerns listed by the reviewers should be provided upon resubmission.


Decisions can be reversed on appeal if the editor believes an error was made based on faulty evidence available at the time of the decision. This could include demonstrable factual errors in the reviewer's reports or undetected bias. Editorial decisions can only be reconsidered if additional information is provided that was not already clear from the manuscript and cover letter in the original submission.

If an appeal is accepted, the manuscript may be sent to a new appeal reviewer or to one of the original reviewers. A point-by-point response to all reviewer comments should in all cases be provided. The final decision on an appeal is made by the editor. Given the large number of manuscripts we handle, we are unable to consider more than one appeal per manuscript.


All proofs must be corrected and returned to the publisher within 48 hours of receipt. Only correction of typographical errors is permitted. The author will be charged for alterations to text at the proof stage. A reprint order form will be sent to the author with the proofs.

For information on the proofing process, see our instructions for using the PDF Annotation Tool for Proof Correction (PDF).

Licensing and OnlineOpen

If your paper is accepted, the author identified as the formal corresponding author for the paper will receive an email prompting them to login into Author Services; where via the Wiley Author Licensing Service (WALS) they will be able to complete the license agreement on behalf of all authors on the paper.

For authors signing the copyright transfer agreement

If the OnlineOpen option is not selected the corresponding author will be presented with the copyright transfer agreement (CTA) to sign. The terms and conditions of the CTA can be previewed in the samples associated with the Copyright FAQs below:

CTA Terms and Conditions

For authors choosing OnlineOpen

If the OnlineOpen option is selected the corresponding author will have a choice of the following Creative Commons License Open Access Agreements (OAA):

  • Creative Commons Attribution License OAA
  • Creative Commons Attribution Non-Commercial License OAA
  • Creative Commons Attribution Non-Commercial -NoDerivs License OAA

To preview the terms and conditions of these open access agreements please visit the Copyright FAQs hosted on Wiley Author Services and visit

If you select the OnlineOpen option and your research is funded by The Wellcome Trust and members of the Research Councils UK (RCUK) you will be given the opportunity to publish your article under a CC-BY license supporting you in complying with Wellcome Trust and Research Councils UK requirements. For more information on this policy and the Journal's compliant self-archiving policy please visit:

EarlyView Online Publication

Accepted manuscripts will be published online as soon as they have been copyedited, typeset, and proofed by the author. The online publication date is the publication date of record for the paper. Until the paper has been scheduled for a print issue and page numbers assigned, the paper can be cited as "J. Comput. Chem." with the year and the DOI.