output
20212024
most citedComputationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation

44 citations

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Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

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Showing 2023Show all

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physics.chem-ph2023★ 29 cited

TREXIO: A File Format and Library for Quantum Chemistry

Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar +13

TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of prov…