Author

A. Jose

View on Semantic Scholar

1 paper indexed here

We haven’t gathered this author’s papers yet. Follow them and we’ll fetch their work.

Not the right person? Other researchers publish under this name.

Open access Aug 2026

GFN1-xTB-Assisted Machine Learning for Electronic Structure Screening of Metal–Organic Frameworks

A semiempirical extended tight-binding approach (GFN1-xTB) is employed to compute the electronic properties of a dataset of MOFs, and it is shown that GFN1-xTB approximates MOF band gaps well, as compared to semilocal DFT.

A. Jose, A. Walsh · Journal of Chemical Theory a... · 0 citations