How to format your references using the Journal of Chemical Theory and Computation citation style

This is a short guide how to format citations and the bibliography in a manuscript for Journal of Chemical Theory and Computation. For a complete guide how to prepare your manuscript refer to the journal's instructions to authors.

Using reference management software

Typically you don't format your citations and bibliography by hand. The easiest way is to use a reference manager:

PaperpileThe citation style is built in and you can choose it in Settings > Citation Style or Paperpile > Citation Style in Google Docs.
EndNoteDownload the output style file
Mendeley, Zotero, Papers, and othersThe style is either built in or you can download a CSL file that is supported by most references management programs.
BibTeXBibTeX syles are usually part of a LaTeX template. Check the instructions to authors if the publisher offers a LaTeX template for this journal.

Journal articles

Those examples are references to articles in scholarly journals and how they are supposed to appear in your bibliography.

Not all journals organize their published articles in volumes and issues, so these fields are optional. Some electronic journals do not provide a page range, but instead list an article identifier. In a case like this it's safe to use the article identifier instead of the page range.

A journal article with 1 author
Sargent, W. Obituary: J. Beverley Oke (1928-2004). Nature 2004, 428 (6982), 483.
A journal article with 2 authors
Majumder, M. A.; Cohen, C. B. Research Ethics. The NIH Draft Guidelines on Human Stem Cell Research. Science 2009, 324 (5935), 1648–1649.
A journal article with 3 authors
Sigman, D. M.; Jaccard, S. L.; Haug, G. H. Polar Ocean Stratification in a Cold Climate. Nature 2004, 428 (6978), 59–63.
A journal article with 11 or more authors
Pfeilsticker, K.; Lotter, A.; Peters, C.; Bosch, H. Atmospheric Detection of Water Dimers via Near-Infrared Absorption. Science 2003, 300 (5628), 2078–2080.

Books and book chapters

Here are examples of references for authored and edited books as well as book chapters.

An authored book
Hooker, J. Logic-Based Methods for Optimization; John Wiley & Sons, Inc.: Hoboken, NJ, 2000.
An edited book
Quantitative Evaluation of Systems: 13th International Conference, QEST 2016, Quebec City, QC, Canada, August 23-25, 2016, Proceedings; Agha, G., Van Houdt, B., Eds.; Lecture Notes in Computer Science; Springer International Publishing: Cham, 2016; Vol. 9826.
A chapter in an edited book
Sorensen, D. C.; Antoulas, A. C. On Model Reduction of Structured Systems. In Dimension Reduction of Large-Scale Systems: Proceedings of a Workshop held in Oberwolfach, Germany, October 19–25, 2003; Benner, P., Sorensen, D. C., Mehrmann, V., Eds.; Lecture Notes in Computational Science and Engineering; Springer: Berlin, Heidelberg, 2005; pp 117–130.

Web sites

Sometimes references to web sites should appear directly in the text rather than in the bibliography. Refer to the Instructions to authors for Journal of Chemical Theory and Computation.

Blog post
Hamilton, K. Marine Parks And Fishery Management: What’s The Best Way To Protect Fish? IFLScience.


This example shows the general structure used for government reports, technical reports, and scientific reports. If you can't locate the report number then it might be better to cite the report as a book. For reports it is usually not individual people that are credited as authors, but a governmental department or agency like "U. S. Food and Drug Administration" or "National Cancer Institute".

Government report
Government Accountability Office. Reserve Training: An Alternative to the Active Army Education Program for National Guard Technicians; NSIAD-88-164; U.S. Government Printing Office: Washington, DC, 1988.

Theses and dissertations

Theses including Ph.D. dissertations, Master's theses or Bachelor theses follow the basic format outlined below.

Doctoral dissertation
Havill, N. L. Therapeutic Landscapes for Birth: A Research Synthesis. Doctoral dissertation, University of North Carolina, Chapel Hill, NC, 2012.

News paper articles

Unlike scholarly journals, news papers do not usually have a volume and issue number. Instead, the full date and page number is required for a correct reference.

New York Times article
Nir, S. M.; Mueller, B.; Navarro, M. A Tarnished Family Empire. New York Times. April 19, 2015, p MB1.

In-text citations

References should be cited in the text by sequential numbers in superscript:

This sentence cites one reference 1.
This sentence cites two references 1,2.
This sentence cites four references 1–4.

About the journal

Full journal titleJournal of Chemical Theory and Computation
AbbreviationJ. Chem. Theory Comput.
ISSN (print)1549-9618
ISSN (online)1549-9626
ScopePhysical and Theoretical Chemistry
Computer Science Applications

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