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
Mira-Perez, J. Spanish University Study Ignores Research. Nature 2000, 404 (6775), 222.
A journal article with 2 authors
Smith, G.; Smolin, J. A. An Exactly Solvable Model for Quantum Communications. Nature 2013, 504 (7479), 263–267.
A journal article with 3 authors
Bennett, M. J.; Lebrón, J. A.; Bjorkman, P. J. Crystal Structure of the Hereditary Haemochromatosis Protein HFE Complexed with Transferrin Receptor. Nature 2000, 403 (6765), 46–53.
A journal article with 11 or more authors
Subramani, A.; Alsidawi, S.; Jagannathan, S.; Sumita, K.; Sasaki, A. T.; Aronow, B.; Warnick, R. E.; Lawler, S.; Driscoll, J. J. The Brain Microenvironment Negatively Regulates MiRNA-768-3p to Promote K-Ras Expression and Lung Cancer Metastasis. Sci. Rep. 2013, 3, 2392.

Books and book chapters

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

An authored book
Berthou, P.; Baudoin, C.; Gayraud, T.; Gineste, M. Satellite and Terrestrial Hybrid Networks; John Wiley & Sons, Inc.: Hoboken, NJ, 2015.
An edited book
Transactions on Computational Collective Intelligence XXIII; Nguyen, N. T., Kowalczyk, R., Mercik, J., Eds.; Lecture Notes in Computer Science; Springer: Berlin, Heidelberg, 2016; Vol. 9760.
A chapter in an edited book
Boer, A.; van Engers, T. Knowledge Acquisition from Sources of Law in Public Administration. In Knowledge Engineering and Management by the Masses: 17th International Conference, EKAW 2010, Lisbon, Portugal, October 11-15, 2010. Proceedings; Cimiano, P., Pinto, H. S., Eds.; Lecture Notes in Computer Science; Springer: Berlin, Heidelberg, 2010; pp 44–58.

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
Davis, J. Atacama Desert People Have Evolved To Drink Arsenic-Laden Water (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. Review of the State of Ohio’s Fiscal Year 1975 State Plan for the Education of Handicapped Children; 088675; U.S. Government Printing Office: Washington, DC, 1976.

Theses and dissertations

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

Doctoral dissertation
Dixon, L. K. Tracing Anthropogenic Wastes: Detection of Fluorescent Optical Brighteners in a Gradient of Natural Organic Matter Fluorescence. Doctoral dissertation, University of South Florida, Tampa, FL, 2009.

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
Vecsey, G. A Light in Captivity, and a Subject for Writing. New York Times. June 28, 2012, p B11.

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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