Computational Chemistry

1.Submission

Manuscripts are submitted through the Oak submission portal by one of the authors. Submissions made on an author's behalf by a third party are not accepted.

There is no submission fee. An article processing charge falls due only if your manuscript is accepted.

• Submit a single PDF or Microsoft Word file containing the complete text, references, tables, and figures.
• LaTeX manuscripts are welcome. Submit a PDF for review and supply the source on acceptance.
• You may suggest up to four qualified reviewers with current institutional email addresses, and name anyone you would prefer be excluded. The handling editor is not bound by either list.
• If the portal cannot accept your submission for technical reasons, write to the editorial office at cc@oakpub.com.

2.Article types

Computational Chemistry considers the following. Page counts are guides, not hard limits — a well-argued paper that runs longer will not be rejected on length alone.

• Original research — full-length reports of new results.
• Reviews — no page limit.
• Short reports (2–5 pages) — preliminary data, or an idea with theoretical grounding whose supporting work is not yet complete.
• Short communications (2–5 pages).
• Technical notes (2–5 pages) — methods, implementations, and benchmarks.
• Letters to the Editor — no page limit.

3.Manuscript preparation

Manuscripts must be written in English, be original, and not be under consideration elsewhere.

Order the manuscript: title, authors, affiliations, abstract, and keywords on a title page, followed by the introduction, the body of the paper, the reference list, and any appendices.

• An abstract of 100–300 words and 3–5 keywords.
• Single-column layout, single-spaced, in one typeface and size throughout — 10 pt Times New Roman or equivalent — including tables, figure legends, footnotes, and references.
• Research articles are normally structured as abstract, introduction, methods, results, discussion, and references. Depart from that where the work warrants it.
• Declare funding, competing interests, author contributions, and data availability in a statement placed before the reference list.

4.Figures, tables, and equations

Everything a reader has to read must be legible at print size, and everything an editor has to typeset must be editable.

• Figures and photographs: JPG or TIF at 500 dpi or better, with characters and symbols that stay legible when printed.
• Tables must be editable text produced in Word or Excel — not images of tables.
• Equations must be editable, produced with an equation editor rather than captured as images.
• Number figures, tables, and equations in the order they are first cited, and refer to them as Figure 1, Table 2, Equation 3.
• Reproducing material published elsewhere requires written permission from the rights holder. Supply it with the submission.

5.References

Oak journals use a numbered (Vancouver) style. Cite sources in square brackets in the order they first appear in the text, and list them in that same order under REFERENCES.

Every reference must be complete enough for a reader to retrieve the source. Include a DOI where one exists.

Journal article

[1] Okonkwo, A.N., Silva, R. and Halvorsen, T. (2024) Solvent Effects on Excited-State Proton Transfer. Journal of Chemical Physics, 160, 1120-1128.

Article with a DOI

[2] Marchetti, L. and Ibrahim, S. (2023) A Benchmark Set for Transition-Metal Reaction Barriers. Journal of Computational Chemistry, 44, 45-63. https://doi.org/<DOI>

Book

[3] Verdú, S. (1998) Multiuser Detection. Cambridge University Press, Cambridge.

Chapter in an edited book

[4] Prasad, A.S. (1982) Clinical and Biochemical Spectrum of Zinc Deficiency in Human Subjects. In: Prasad, A.S., Ed., Clinical, Biochemical and Nutritional Aspects of Trace Elements, Alan R. Liss, New York, 5-15.

Conference proceedings

[5] Clare, L., Pottie, G. and Agre, J. (1999) Self-Organizing Distributed Sensor Networks. Proceedings of the SPIE Conference on Unattended Ground Sensor Technologies and Applications, Orlando, 3713, 229-237.

Thesis

[6] Heinzelman, W. (2000) Application-Specific Protocol Architectures for Wireless Networks. PhD Thesis, Massachusetts Institute of Technology, Cambridge.

Website

[7] Committee on Publication Ethics (2019) Core Practices. https://publicationethics.org/core-practices

6.Peer review

Manuscripts that do not follow these guidelines are returned to the author without scientific evaluation. Those that do are read by the Editor-in-Chief or a handling editor, who assigns them to reviewers.

At least two independent experts assess every manuscript that goes to review. Review is single-blind: reviewers see who the authors are, authors do not see who the reviewers are.

The handling editor weighs the reports into a decision and writes to the corresponding author. Where revision is invited, respond to each point in turn and mark the changes in the manuscript.

Across Oak journals the median time to first decision is 18 days, and the median time from acceptance to publication is 20 days.

7.Article processing charge

Computational Chemistry charges an article processing charge of $399, payable only on acceptance. There is no submission fee, and nothing is charged for a manuscript that is rejected.

The charge covers review administration, editing, typesetting, hosting, and permanent open access. Reviewers and handling editors are never told an author's payment status.

• Waivers and discounts are available on need. Request one during submission, or by writing to cc@oakpub.com with a short justification — we aim to reply within a few working days.

8.Copyright and licence

Authors retain copyright in their work. Oak never takes ownership of it.

Every article is published open access under the Creative Commons Attribution licence (CC BY 4.0). Anyone may copy, redistribute, adapt, and build on the work, including commercially, provided the original is properly attributed.

Descriptive names, trade names, and trademarks used in an article are not implied to be unprotected by the relevant laws merely because they appear without acknowledgement.

9.Publication ethics

Oak follows the Committee on Publication Ethics (COPE) guidance on suspected misconduct, and treats breaches seriously regardless of who reports them or how far through publication the work has travelled.

• The manuscript must not have been published previously in any form, and must not be under consideration anywhere else.
• Every submission is screened for text overlap before review. A high similarity score is not a finding in itself — matches are examined to establish whether the source was properly cited.
• Plagiarism, fabricated or falsified data, manipulated images, and bogus authorship claims are treated as misconduct.
• Everyone listed as an author must have contributed substantially to the work and must have approved the submitted version. Contributors who fall short of that belong in the acknowledgements.
• Declare competing interests, financial or otherwise, at submission. Where you are unsure whether something counts, declare it.
• Corrections and retractions are published openly and linked from the original article, which is never silently removed.

10.Computational methods and reproducibility

A calculation that cannot be repeated is not a result. Report the method in enough detail that a competent reader with the same software could reproduce your numbers.

• Name the software and its exact version. "Gaussian" is not a method; "Gaussian 16 Rev. C.01" is.
• State the level of theory in full — functional, basis set, effective core potentials, dispersion correction, and solvation model.
• Give convergence criteria, grid or cutoff settings, and any non-default parameters you changed.
• For simulations, state the force field and its parameter source, system composition, ensemble, timestep, equilibration and production lengths, and how many independent replicas were run.
• Validate against experiment or a higher level of theory where such a reference exists, and say so plainly where none does.
• Deposit input files, geometries, and datasets in a public repository and cite the deposit. Where that is not possible, say why.