Rocco Meli

4PUBLICATIONS
20CO-AUTHORS
Computational chemistryContext learningTheoretical quantum chemistry
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Publications (4)

|Jan 15, 2026
The CP2K Program Package Made Simple.

Marcella Iannuzzi, Jan Wilhelm, Frederick Stein

|Aug 15, 2021
Learning protein-ligand binding affinity with atomic environment vectors.

Rocco Meli, Andrew Anighoro, Mike J Bodkin

|Jan 12, 2021
spyrmsd: symmetry-corrected RMSD calculations in Python.

Rocco Meli, Philip C Biggin

|Apr 07, 2018
A Versatile Multiple Time Step Scheme for Efficient ab Initio Molecular Dynamics Simulations.

Elisa Liberatore, Rocco Meli, Ursula Rothlisberger

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Frequent Collaborators

2 joint publications

Philip C Biggin

1 joint publications

Ursula Rothlisberger

1 joint publications

Andrew Anighoro

1 joint publications

Mike J Bodkin