Presentation Materials (1-3 of 3)

1. Qiskit

   Presentation Materials | 11 Dec 2023 | Contributor(s):: Manas Sajjan

2. Introduction to DFT simulations in nanoHUB

   Presentation Materials | 06 Oct 2022 | Contributor(s):: André Schleife

   In this webinar, I will briefly outline the fundamentals of this technique, and demonstrate applications to compute total energies, bulk modulus, and electronic structure/densities of states using Nanohub.

3. Applying Machine Learning to Computational Chemistry: Can We Predict Molecular Properties Faster without Compromising Accuracy?

   Presentation Materials | 14 Aug 2017 | Contributor(s):: Hanjing Xu, Pradeep Kumar Gurunathan

   Non-covalent interactions are crucial in analyzing protein folding and structure, function of DNA and RNA, structures of molecular crystals and aggregates, and many other processes in the fields of biology and chemistry. However, it is time and resource consuming to calculate such interactions...