Cite Us

Digichem is based on published research. You can read our paper here: https://doi.org/10.1039/D4DD00147H

If you use Digichem in the course of your research, we request that you cite the Digichem paper in the main body of your manuscript. Our recommended citation is as follows:

Oliver S. Lee, Malte C. Gather, and Eli Zysman-Colman, Digital Discovery, 2024, 3, 1695-1713

Citing specific versions

We also recommend you cite the specific version of Digichem (or versions plural) that you have used in your research. You can do this with a software citation such as the following:

O. S. Lee and E. Zysman-Colman, Digichem (VERSION), In-Silico Computing, St Andrews, Scotland, YEAR

For reference managers

An example bibtex file is provided below:

Click to expand.

@Article{Digichem,
    author    = "Lee, Oliver S. and Gather, Malte C. and Zysman-Colman, Eli",
    title     = "Digichem: computational chemistry for everyone",
    journal   = "Digital Discovery",
    year      = "2024",
    volume    = "3",
    issue     = "9",
    pages     = "1695-1713",
    publisher = "RSC",
    doi       = "10.1039/D4DD00147H",
    url       = "http://dx.doi.org/10.1039/D4DD00147H",
    abstract  = "We describe a new tool for the efficient management of computational chemistry. Digichem is a program that automates and simplifies nearly the entire computational pipeline{,} including large-scale batch submission of calculations{,} analysis and results parsing{,} the generation of 3D density plots and 2D graphs of calculation data{,} storage and retrieval of calculation results to a database{,} and automated handling of multi-step jobs. The program is designed to reduce the tedium and likelihood of human error for researchers of all skill-levels but is particularly targeted towards novice users who otherwise may find the barrier to entry to computational chemistry unnecessarily high. To date{,} this program has been used to successfully run and analyse over 50 000 individual calculations{,} evidencing its usefulness and utility. The Digichem program is presently released under a free-to-use license{,} and components of the Digichem system are additionally available under an open-source license."
}

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