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Exploring Computational Chemistry with ChemCompute

  • Haimyapriya Buragohain,
  • Kaushik Talukdar

摘要

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, we present an overview of its existing features and their possible applications in lab experiments, which can benefit undergraduate students as beginners to computational chemistry.