International Journal of Quantum Chemistry

Cover image for Vol. 117 Issue 11

Impact Factor: 2.184

ISI Journal Citation Reports © Ranking: 2015: 17/35 (Physics Atomic Molecular & Chemical); 19/101 (Mathematics Interdisciplinary Applications); 77/144 (Chemistry Physical)

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

Additional Guidelines for Publication in the International Journal of Quantum Chemistry


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

Editorial Policies

Publication Ethics | Author Responsibilities | National Institute of Health Grantees | Image Processing | EarlyView Online Publication | OnlineOpen and Supplementary Materials

Editorial Process

Online Submission | Peer Review | Review and Revision | Appeals | Proofs | Licensing


Aims and Scope

Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software, and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology, and material science.

The International Journal of Quantum Chemistry reflects the broad interests of today's quantum chemistry research community, providing a dedicated forum for rapidly reporting breakthroughs in the development and application of quantum mechanical concepts in chemistry, physics, biology and materials science.

The International Journal of Quantum Chemistry publishes an exciting mix of comprehensive reviews, instructive tutorials, visionary perspectives, and high-impact rapid communications and full papers that represent the gamut of the field of quantum chemistry, from theory to simulations to applications.

Editors and Contact Information

The editorial office can be reached at Biographies and scientific backgrounds of the journal's editors can be found on the contact page.

Impact Factor

The 2015 ISI Impact Factor for the International Journal of Quantum Chemistry is 2.184 with an immediacy index of 0.904.

Citing the Journal

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

  • Int. J. Quantum Chem. 2012, DOI: 10.1002/qua.24085
  • Int. J. Quantum Chem. 2012, 112, 2256–2266

Editorial Policies

Publication Ethics

The authors, reviewers, and editors of Int. Journal of Quantum 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. Use of excessive self-citation is discouraged.

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 Editors 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. In particular, authors should not submit manuscripts that contain previously published results, plagiarized material, fictitious results, or intentional reference omissions. Manuscript must be original with respect to content, concept and writing. Reusing wording from previous publications, including the authors' own, is never appropriate, even if that publication is cited in the manuscript.

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,
  • and 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 acknowledgements section. In order to guarantee that appropriate authorship credit is given to all contributors we request that a brief statement describing the contribution of every listed author is added to the cover letter. Authors should be identified by their full first names, initials, and surnames, rather than by only initials as this interferes with correct indexing and unique identification of an author.

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

The author list, including order, cannot be changed after submission.

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 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.

Presentation of computational results

Computational results should be prepared following the IUPAC guidelines (See Journal of Computational Chemistry, 20: 1587–1590 and 20:1591–1592). In particular, it is required that the level of theory employed is appropriate to the problem at hand, and that the sufficient details about methodology are provided to allow the work to be reproduced. Additional information relating to the computational details (geometries, frequencies, convergence thresholds, and other calculation parameters) can be included in the Supporting Information.

National Institute of Health Grantees

Pursuant to National Institute of Health (NIH) mandate, Wiley 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 Methodology 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.

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 assigned to an issue and page numbers assigned, the paper can be cited as "Int. J. Quantum Chem." with the year and the DOI (Citing the Journal).

OnlineOpen and Supplementary Materials


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 Wileyonlinelibrary, as well as deposited in the funding agency's preferred archive. For the full list of terms and conditions, see the OnlineOpen Terms and Conditions page.

Any authors wishing to send their paper OnlineOpen 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 and go through the journal's standard rigorous peer-review process.

Supplementary Materials

Information that is not indispensable for understanding the article but should be available to document calculations or experiment for the benefit of future researchers should be made available as online Supplementary Material. Supplementary material may include (but is not limited to) tables, graphics, derivations, modeling coordinates, crystal structures, program code as well as video clips, or electronic graphical files that are otherwise not suitable for print media. Supplementary material must be submitted at the time of peer-review and is considered part of the publication, not to be republished as part of future papers. The presence of online Supplementary material is acknowledged at the end of the manuscript, before the references.

There are no restrictions on filetypes of the data that you submit as supplementary information. Please keep in mind, however, that the more universal the filetype the more accessible to the community. For sets of molecular geometries, we encourage coordinates to be shared as zipped text files. IJCQ also has a suggested template for Supporting Information files where additional computational details can be included.

Editorial Process

Online Submission

Manuscripts can be submitted using our online submission system available at

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

The International Journal of Quantum Chemistry does not consider manuscripts containing results that have previously been published in full, or are being considered for publication, elsewhere. 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 upon submission as "Supporting Information".

Cover letter

Your cover letter should contain a brief summary of the submitted work and highlight the novelties, conceptual and technical advances of the presented research on the current state of the field. The letter should suggest the significance of the work and why it will be of interest to the broad audience of the journal.

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.

In order to guarantee that appropriate authorship credit is given to all contributors we require that a brief paragraph describing the contribution of every listed author is added to the cover letter. 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.


Authors are asked to provide at least two keywords from the keyword list provided during submission.

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.


There are no submission or page charges. Furthermore, as the International Journal of Quantum Chemistry is published online only, there is no charge for color images.

The International Journal of Quantum Chemistry offers authors the change to have their work featured on the cover of the journal. Cover artwork suggestions are welcomed, but part of the production costs must be paid by the author. Please contact the editorial office if you are interested in your artwork being featured on the cover.

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 International Journal of Quantum Chemistry is closed, i.e. reviewer identities are not disclosed to the author except at the reviewer's request. 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 response to the concerns listed by the reviewers should be provided upon resubmission.


Decisions can be reversed on appeal if the editor believed an error was made based on faulty evidence available at the time of the decision. This could include demonstrable factual errors in the reviewer 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 in an appeal is made by the editor.


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).


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: