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
Althorpe, S. C. Chemistry. Setting the Trap for Reactive Resonances. Science 2010, 327 (5972), 1460–1461.
A journal article with 2 authors
Nandagopal, N.; Elowitz, M. B. Synthetic Biology: Integrated Gene Circuits. Science 2011, 333 (6047), 1244–1248.
A journal article with 3 authors
Ince, D. C.; Hatton, L.; Graham-Cumming, J. The Case for Open Computer Programs. Nature 2012, 482 (7386), 485–488.
A journal article with 11 or more authors
Li, W.; Tu, D.; Brunger, A. T.; Ye, Y. A Ubiquitin Ligase Transfers Preformed Polyubiquitin Chains from a Conjugating Enzyme to a Substrate. Nature 2007, 446 (7133), 333–337.

Books and book chapters

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

An authored book
Volpe, M. A. Rethinking Christian Identity; Blackwell Publishing Ltd: Oxford, 2013.
An edited book
Ringtailed Lemur Biology: Lemur Catta in Madagascar; Jolly, A., Sussman, R. W., Koyama, N., Rasamimanana, H., Eds.; Developments in Primatology: Progress and Prospect; Springer US: Boston, MA, 2006.
A chapter in an edited book
Cooper, M. C.; El Mouelhi, A.; Terrioux, C.; Zanuttini, B. On Broken Triangles. In Principles and Practice of Constraint Programming: 20th International Conference, CP 2014, Lyon, France, September 8-12, 2014. Proceedings; O’Sullivan, B., Ed.; Lecture Notes in Computer Science; Springer International Publishing: Cham, 2014; pp 9–24.

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
Andrews, R. Earth Is Now Warmer Than It’s Been In 120,000 Years (accessed Oct 30, 2018).


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. Highway Technology: The Structure for Conducting Highway Pavement Research; PEMD-88-2BR; U.S. Government Printing Office: Washington, DC, 1987.

Theses and dissertations

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

Doctoral dissertation
Darwich, M. K. Cost-Efficient Video On Demand (VOD) Streaming Using Cloud Services. Doctoral dissertation, University of Louisiana, Lafayette, LA, 2017.

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
Barnard, A.; Gordon, M. R. Aid Convoy Is Hit in Syria as Cease-Fire Falters and Bombings Resume. New York Times. September 19, 2016, p A4.

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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