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
Gladstone, J. C. Ultraluminous X-Ray Sources: Small Field with a Large Impact. Nature 2014, 514 (7521), 171–172.
A journal article with 2 authors
Stephanopoulos, G.; Kelleher, J. Biochemistry. How to Make a Superior Cell. Science 2001, 292 (5524), 2024–2025.
A journal article with 3 authors
Elsässer, S. J.; Allis, C. D.; Lewis, P. W. Cancer. New Epigenetic Drivers of Cancers. Science 2011, 331 (6021), 1145–1146.
A journal article with 11 or more authors
Wei, D.; Li, H.-O.; Cao, G.; Luo, G.; Zheng, Z.-X.; Tu, T.; Xiao, M.; Guo, G.-C.; Jiang, H.-W.; Guo, G.-P. Tuning Inter-Dot Tunnel Coupling of an Etched Graphene Double Quantum Dot by Adjacent Metal Gates. Sci. Rep. 2013, 3, 3175.

Books and book chapters

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

An authored book
Cotarca, L.; Eckert, H. Phosgenations - A Handbook; Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim, FRG, 2005.
An edited book
Melanoma, 1st ed. 2016.; Kaufman, H. L., Mehnert, J. M., Eds.; Cancer Treatment and Research; Springer International Publishing: Cham, 2016; Vol. 167.
A chapter in an edited book
Bouw, I.; Ho, W.; Malmskog, B.; Scheidler, R.; Srinivasan, P.; Vincent, C. Zeta Functions of a Class of Artin–Schreier Curves with Many Automorphisms. In Directions in Number Theory: Proceedings of the 2014 WIN3 Workshop; Eischen, E. E., Long, L., Pries, R., Stange, K. E., Eds.; Association for Women in Mathematics Series; Springer International Publishing: Cham, 2016; pp 87–124.

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
Fang, J. Scarlet Kingsnake Still Mimics Extinct Venomous Species (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. Federal Aviation Administration: Observations on Selected Changes to FAA’s Funding and Budget Structure in the Administration’s Reauthorization Proposal; GAO-07-625T; U.S. Government Printing Office: Washington, DC, 2007.

Theses and dissertations

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

Doctoral dissertation
Sampson, R. The Effects of Foster Care on Children: A Comparison of 18th Century through Modern Day Foster Care Practices. Doctoral dissertation, California State University, Long Beach, Long Beach, CA, 2010.

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
Williams, J. From a Young Life of Crime to Comedy. New York Times. August 20, 2017, p C2.

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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