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Author guidelines for publication in the Int. Journal of Quantum Chemistry Version 1.1 – 11/2011

Introduction .................................................................................................................................................. 3

Aims and Scope ......................................................................................................................................... 3

Editors and contact information ............................................................................................................... 3

Impact Factor ............................................................................................................................................ 3

Article types .................................................................................................................................................. 3

Original research ....................................................................................................................................... 3

Rapid Communications ......................................................................................................................... 3

Full Papers ............................................................................................................................................. 4

Literature Reviews .................................................................................................................................... 4

Perspective ............................................................................................................................................ 4

Reviews ................................................................................................................................................. 4

Editorial policies ............................................................................................................................................ 5

Publication ethics ...................................................................................................................................... 5

Author responsibilities .............................................................................................................................. 5

Authorship ............................................................................................................................................ 5

Funding and competing financial interests ........................................................................................... 6

Ownership ............................................................................................................................................. 6

Originality .............................................................................................................................................. 6

Presentation of computational results ................................................................................................. 6

National Institute of Health grantees ....................................................................................................... 6

Image processing ...................................................................................................................................... 6

EarlyView online publication .................................................................................................................... 7

Editorial process ............................................................................................................................................ 7

Online submission ..................................................................................................................................... 7

Submission policies ............................................................................................................................... 7

Cover letter ........................................................................................................................................... 7

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Keywords ............................................................................................................................................... 8

Copyright Transfer Agreement ............................................................................................................. 8

Costs ...................................................................................................................................................... 8

Peer review ............................................................................................................................................... 8

Review and revision .................................................................................................................................. 8

Appeals ...................................................................................................................................................... 8

Manuscript preparation ................................................................................................................................ 9

Microsoft Word documents ...................................................................................................................... 9

LaTeX documents ...................................................................................................................................... 9

Graphical Table of Contents.................................................................................................................... 11

Citations .................................................................................................................................................. 12

Books ................................................................................................................................................... 12

Book Series .......................................................................................................................................... 12

Journals ............................................................................................................................................... 12

Conference Proceedings ..................................................................................................................... 12

Theses ................................................................................................................................................. 12

Patents ................................................................................................................................................ 12

Online sources ..................................................................................................................................... 12

Software .............................................................................................................................................. 12

Graphics preparation .............................................................................................................................. 13

Image resolution ................................................................................................................................. 13

Image sizing ......................................................................................................................................... 13

Chemical structures ............................................................................................................................ 13

Online Open and Supplementary Materials ........................................................................................... 14

OnlineOpen ......................................................................................................................................... 14

Supplementary Materials .................................................................................................................... 14

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Introduction

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 Int. 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 Int. 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 is located in Hoboken, NJ and can be reached at quantum@wiley.com.

Impact Factor The 2010 ISI Impact Factor for Int. Journal of Quantum Chemistry is 1.302.

Article types

Original research

Rapid Communications

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 and symposium proceedings.

Communication reporting on mere technical improvement or optimization with respect to previously

published work will not be accepted in absence of novel insights or conceptual breakthroughs.

Rapid communications should be limited to 1500 words, 3 display items (figure and/or tables), 20

references. Rapid communications should include a 150-word abstract and a 75-word graphical table of

contents 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 Method section containing sufficient detail to reproduce the work. Headings should not be used in

the main text. The title of the manuscript should not contain the words “First” or “Novel”.

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Rapid communications are designed to offer extremely fast peer-review and publication times. The

published articles include received, revised and accepted dates.

Full Papers

Full Papers are comprehensive reports of important recent advances in the development of basic theory,

quantum mechanical computational methodologies and their relevant applications that provide

significant insight to problems of broad interest in chemistry, physics, biology, and materials science.

Articles that report on routine applications of standard computational approaches to systems of interest

to only specialized communities or incrementally expand findings that were previously published will be,

unless significant new advances or conceptual breakthroughs are announced, declined. 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 Int. Journal of

Quantum Chemistry.

Full papers should include a 150-word abstract and a 75-word graphical table of contents 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 be contain sections with brief

subheadings, a summary of the major conclusions of the paper, and a Method section containing

sufficient detail to reproduce the work. Full papers are peer-reviewed and include received, revised and

accepted dates.

Literature Reviews

Perspective

Perspective are short discussions of an important emerging topics in quantum chemistry, usually

focused on no more than a few recently published papers, and including the authors’ vision for the

future of the topics, identifying important problems that should be addressed next. Citation should not

be comprehensive; rather, highlights from the literature should be selected that demonstrate the recent

progress made in the topic.

Perspective should be limited to 3000 words, 4 display items (figures and/or tables), and 30 references.

Authors’ photo and brief (75-word) biographies should be included, along with a 150-word abstract and

a 75-word graphical table of contents summary. Perspectives are normally commissioned, but

unsolicited proposals are also considered. Perspectives are peer-reviewed and include received, revised

and accepted dates.

Reviews

Reviews are comprehensive survey of recent progress in a topic of broad interest in quantum chemistry,

providing the readership with an appreciation of the importance of the work, a summary of recent

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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, upon obtaining

permission from the figure’s copyright holder, is encouraged.

Authors’ photo and brief (75-word) biographies should be included, along with a 150-word abstract and

a 75-word graphical table of contents summary. Reviews are normally prepared at invitation, but

unsolicited proposals are also considered. Reviews are peer-reviewed and include received, revised and

accepted dates.

Editorial policies

Publication ethics The authors, reviewers, and editors of Polymer Physics are expected to follow the American Chemical

Society “Ethical Guidelines to Publication of Chemical Research”.

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.

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”.

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.

Breaches of these guidelines may result in the loss of publication privileges in the journal.

Author responsibilities

Authorship

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,

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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.

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.

Ownership

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

seeking its publication.

Originality

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.

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

http://www.wiley.com/go/nihmandate.

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

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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 scheduled for a print issue and page numbers assigned, the paper can be cited as

“ Int. J. Quantum Chem.” with the year and the DOI.

Editorial process

Online submission Manuscripts should be submitted using our online submission system available at

http://mc.manuscriptcentral.com/qua.

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

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.

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Keywords

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

Copyright Transfer Agreement

Your signed Copyright Transfer Agreement (CTA) is required to be uploaded upon manuscript

submission. The CTA form can be downloaded from http://www.wiley.com/go/ctapsus. 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.

Costs

While there are no submission or page charges, the extra costs associated with color figure reproduction

are expected to be met in part by the author. The author will be advised of their expected color cost

contribution upon acceptance of their manuscript for publication. (The author’s contribution can be

waived if the author is unable to contribute their share of the costs and if the editor agrees color

reproduction is scientifically necessary.)

Similarly, suggestions for cover artwork are welcomed, but part of the production costs must be paid by

the author. If your accepted manuscript has been selected as a candidate for featuring on the journal

cover, the editorial office will contact you with details.

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 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.

Appeals 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.

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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.

Manuscript preparation All text and tables must be formatted as Microsoft Word or LaTeX documents. Other file format can be

acceptable for submission, please refer to the guide to different file format available at the journal

webpage. To avoid publication delays after acceptance, PDF files alone cannot be accepted for

submission. Further details accepted documents and images files format

The length and style of the manuscript should be in accordance with the kind of manuscript described in

Article Types.

Microsoft Word documents There is no mandatory template for submission. All tables must be saved and submitted as separate files

with numbers and titles within the document.

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

http://www.interscience.wiley.com/jendnotes/#i

LaTeX documents Always 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.

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.

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.

It is recommended that a PDF copy of the manuscript is uploaded as separate file, designed as “Main

Document”.

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 to Manuscript Central. If a file appears in the log in red, then a file

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that is referenced in the Main Document is missing or incorrectly uploaded in Manuscript

Central. 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.

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Graphical Table of Contents The Int. Journal of Quantum Chemistry is now published with a graphical Table of Contents. A suggestion

for an attractive full color image for this purpose should be sent, preferably at the time of manuscript

submission; it may be specifically designed for the table of contents and it is meant to convey the

broader importance of the work and thereby capture the reader’s attention. The image will be printed

square with sides not larger than 2 inches/5 cm; the use of graphs and images consisting of several parts

is therefore 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. The illustration below displays appropriate examples of table of content entries.

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Citations Literature citations should be formatted to the following guidelines, using the Chemical Abstracts

Service Source Index (CASSI) recommendations for title abbreviations.

Books 1. R. McWeeny, Coulson’s Valence, 3rd ed., Oxford University Press, Oxford 1979.

Edited Books

2. A. Smart, in The Chemistry of Metal CVD (Eds: T. Kodas, M. Hampden-Smith), VCH, Weinheim, Germany 1994,Ch.5.

Journal

3. J. H. Burroughes, D. D. C. Bradley, A. R. Brown, R. N. Marks, K. Mackay, R. H. Friend, P. L. Burn, A. B.Holmes, Nature 1990, 347, 539.

Proceedings

4. A. B. Author1, C. D. Author2, E. F. Author3, G. H. Author4, in Abbrev. Proc. Title (Eds: I. J. Editor1, K. L.Editor2), Publisher, Location Year of publication, page no.

Thesis5. A. B. Author, Degree Thesis, University(( Location)) Year.

7. Advanced Materials homepage, http://www.advmat.de (accessed: July 2007)

Software Generally available software used in the work must be properly cited. Citation must follow the style of

the citation (Onlines sources, articles, patents). Software in the public-domain that is used in the work,

must be appropriately cited, giving due credit to its creators. The citation must include the names of the

authors, name of the software and the URL for the most reliable source for download or relevant email

address for contact with the software authors.

Unpublished WorkWork Submitted for publication: If a reference is described as ‘submitted’, this should be changed to ‘unpublished’.

8. A. B. Author1, C. D. Author2, E. F. Author3, unpublished.

Work accepted for publication: If a reference is described as ‘accepted’, query the author for a journal title, year,

and DOI.

9. A. B. Author1, C. D. Author2, E. F. Author3, Abbrev. Journal Title, Year, DOI: XXXXXXXXXX.

If a reference has only a DOI listed, query the author to see if an update is possible. Refer to the separate list of standard queries for the wording to be used.

Websites

Patents6. A. B. Author1, A. B. Author2 (Company), Country Patent number, Year.

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Graphics preparation All digital art, including figures, schemes, and charts, should be saved as TIFF or EPS files. Submission in

formats other than TIFF or EPS is not recommended for compatibility and quality issues. Submission of

JPEG, PDF, Excel and PowerPoint files for digital images will result in unsubmission of the article. Images

should be flattened prior to submission, i.e. files should not contain layers. Please save all images

separately. Whether necessary, it is the responsibility of the author to obtain permission to reproduce

copyrighted material in his/her article. Unequivocal reference must be made to the original source of

any image reproduced or adapted from previously published material.

Image resolution

All line art should have a resolution yielding 600–1200 dpi. Grayscale and color figures must have a

resolution of 300 dpi. To ensure that your digital graphics are suitable for print, please use the Rapid

Inspector software available at http://rapidinspector.cadmus.com/zwi/index.jsp. 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. All files must be saved as TIFF or EPS files and should not be

submitted in the native application format.

The most suitable settings for ChemDraw are:

1. Drawing settings:

a. Chain angle 120°

b. Bond spacing 18% of width

c. Fixed length 14.4 pt (0.508 cm, 0.2 in.)

d. Bold width 2.0 pt (0.071 cm, 0.0278 in.)

e. Line width 0.6 pt (0.021 cm, 0.0084 in.)

f. Margin width 1.6 pt (0.056 cm, 0.0222 in.)

g. Hash spacing 2.5 pt (0.088 cm, 0.0347 in.)

2. Text settings:

a. Font Arial (PC) or Helvetica (Mac)

b. Size 10 pt

3. Preferences:

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a. Units Points

b. Tolerance 3 pixels

4. Page setup:

a. Paper U.S. letter

5. Maximum image widths:

a. Single column 19 picas (8.096 cm, 3.187 in.)

b. Double column 40 picas (16.906 cm, 6.656 in.)

c. Graphical abstract 18 picas (7.62 cm, 3.0 in.)

d. Maximum depth 13.5 picas (5.715 cm, 2.25 in.)

Online Open and Supplementary Materials

OnlineOpen

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 http://wileyonlinelibrary.com/onlineopen#OnlineOpen_Terms.

Any authors wishing to send their paper OnlineOpen will be required to complete the payment form

available from our website at:

https://wileyonlinelibrary.com/onlineopen

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.

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.

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The presence of online Supplementary material is acknowledged at the end of the manuscript, before

the references.