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:

Paperpile	The citation style is built in and you can choose it in Settings > Citation Style or Paperpile > Citation Style in Google Docs.
EndNote	Download the output style file
Mendeley, Zotero, Papers, and others	The style is either built in or you can download a CSL file that is supported by most references management programs.
BibTeX	BibTeX 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

(1)

Brower, V. Biomarkers: Portents of Malignancy. Nature 2011, 471 (7339), S19-21.

A journal article with 2 authors

(1)

Turelli, P.; Trono, D. Editing at the Crossroad of Innate and Adaptive Immunity. Science 2005, 307 (5712), 1061–1065.

A journal article with 3 authors

(1)

Shevenell, A. E.; Kennett, J. P.; Lea, D. W. Middle Miocene Southern Ocean Cooling and Antarctic Cryosphere Expansion. Science 2004, 305 (5691), 1766–1770.

A journal article with 11 or more authors

(1)

Shimizu, K.; Ishikawa, H.; Takao, D.; Yagi, T.; Amaya, K. Superconductivity in Compressed Lithium at 20 K. Nature 2002, 419 (6907), 597–599.

Books and book chapters

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

An authored book

(1)

Lehto, J.; Hou, X. Chemistry and Analysis of Radionuclides; Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim, Germany, 2010.

An edited book

(1)

Transformations in Research, Higher Education and the Academic Market: The Breakdown of Scientific Thought; Rider, S., Hasselberg, Y., Waluszewski, A., Eds.; Higher Education Dynamics; Springer Netherlands: Dordrecht, 2013; Vol. 39.

A chapter in an edited book

(1)

Ohori, K. A.; Damiand, G.; Ledoux, H. Constructing an N-Dimensional Cell Complex from a Soup of (n − 1)-Dimensional Faces. In Applied Algorithms: First International Conference, ICAA 2014, Kolkata, India, January 13-15, 2014. Proceedings; Gupta, P., Zaroliagis, C., Eds.; Hutchison, D., Kanade, T., Kittler, J., Kleinberg, J. M., Mattern, F., Mitchell, J. C., Naor, M., Nierstrasz, O., Pandu Rangan, C., Steffen, B., Sudan, M., Terzopoulos, D., Tygar, D., Vardi, M. Y., Weikum, G., Series Eds.; Lecture Notes in Computer Science; Springer International Publishing: Cham, 2014; pp 37–48.

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

(1)

Taub, B. 60-Year-Old Woman Wins Appeal To Become Pregnant With Dead Daughter’s Eggs. IFLScience. https://www.iflscience.com/health-and-medicine/60yearold-woman-wins-appeal-to-give-birth-to-dead-daughters-eggs/ (accessed 2018-10-30).

Reports

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

(1)

Government Accountability Office. Weather Satellites: Economies Available by Converging Government Meteorological Satellites; NSIAD-87-107; 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

(1)

Paoletti, M. S. Experimental Characterization of Turbulent Superfluid Helium. Doctoral dissertation, University of Maryland, College Park, College Park, MD, 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

(1)

Wagner, J. Cespedes Powers the Mets Again. New York Times. August 22, 2016, p D3.

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 title	Journal of Chemical Theory and Computation
Abbreviation	J. Chem. Theory Comput.
ISSN (print)	1549-9618
ISSN (online)	1549-9626
Scope	Physical and Theoretical Chemistry Computer Science Applications

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