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Exploring Computational Chemistry with ChemCompute

30 November 2023, Version 1
Review
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

In this article, we review ChemCompute, a free web platform providing access to various open-source electronic structure and molecular dynamics software packages for exploring the structure and properties of chemical systems. We also illustrate how one can introduce high-quality computational chemistry in undergraduate lab courses without any financial limitations using this platform. Finally, an overview of its existing features and their possible applications in the lab experiments, which can benefit undergraduate students as beginners to computational chemistry, is presented.

Keywords

Computational chemistry
undergraduate chemistry
open-source software

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Comment number 1, Robert Gotwals: Dec 02, 2023, 13:36

The North Carolina School of Science and Math (Durham NC) has been running a free, web-based computational chemistry server since 2005. The Nroth Carolina High School Computational Chemistry Server provides free access to any high school student and teacher in the state of North Carolina. We use the WebMO interface, a singularly intuitive interface. Currently we run Gaussian16 and MOPAC, but have had Tinker and GAMESS available on past iterations. We too have access to the Bridges-2 resource through the ACCESS program (formerly XSEDE). http://chemistry.ncssm.edu

Version History

Nov 30, 2023 Version 1

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv-2023-7mpds
D O I: 10.26434/chemrxiv-2023-7mpds [opens in a new tab]

Author’s competing interest statement

The author(s) have declared they have no conflict of interest with regard to this content

Ethics

The author(s) have declared ethics committee/IRB approval is not relevant to this content

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