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R

Rocco Meli

helmholtz-zentrum dresden-rossendorf (hzdr)

9H-index
34Paper Count
1.2KCitation Count
Published Papers 7
Publication Date
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The CP2K Program Package Made Simple
errJournal of Physical Chemistry B
IF2.9
err2026-01-01
err1
PREAI
errIannuzzi, Marcella; Wilhelm, Jan; Stein, Frederick; Bussy, Augustin; Elgabarty, Hossam; Golze, Dorothea; Hehn, Anna-Sophia; Graml, Maximilian; Marek, Stepan; Goekmen, Beliz Sertcan; Schran, Christoph; Forbert, Harald; Khaliullin, Rustam Z.; Kozhevnikov, Anton; Taillefumier, Mathieu; Meli, Rocco; Rybkin, Vladimir V.; Brehm, Martin; Schade, Robert; Schutt, Ole; Pototschnig, Johann V.; Mirhosseini, Hossein; Knuepfer, Andreas; Marx, Dominik; Krack, Matthias; Hutter, Jurg; Kuehne, Thomas D.
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GNINA 1.3: the next increment in molecular docking with deep learning
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2025-03-02
err0
errOAAI
errMcnutt, Andrew T.; Li, Yanjing; Meli, Rocco; Aggarwal, Rishal; Koes, David Ryan
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errSave
Learning protein-ligand binding affinity with atomic environment vectors
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2021-08-14
err39
errOAAI
errMeli, Rocco; Anighoro, Andrew; Bodkin, Mike J.; Morris, Garrett M.; Biggin, Philip C.
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errSave
GNINA 1.0: molecular docking with deep learning
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2021-06-09
err300
errOAAI
errMcNutt, Andrew T.; Francoeur, Paul; Aggarwal, Rishal; Masuda, Tomohide; Meli, Rocco; Ragoza, Matthew; Sunseri, Jocelyn; Koes, David Ryan
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errSave
spyrmsd: symmetry-corrected RMSD calculations in Python
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2020-08-31
err51
errOAAI
errMeli, Rocco; Biggin, Philip C.
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errSave
A Versatile Multiple Time Step Scheme for Efficient ab Initio Molecular Dynamics Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2018-04-06
err27
errOAAI
errLiberatore, Elisa; Meli, Rocco; Rothlisberger, Ursula
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errSave
Oxygen DX center in In0.17Al0.83N: Nonradiative recombination and persistent photoconductivity
errAPPLIED PHYSICS LETTERS
IF3.6
err2017-02-13
err3
errOAAI
errMeli, Rocco; Miceli, Giacomo; Pasquarello, Alfredo
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Research Directions

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Co-authors
Cooperation Journals
U
Ursula Röthlisberger
H-index: 81 · Papers: 564
A
Alfredo Pasquarello
H-index: 80 · Papers: 467
D
Dominik Marx
H-index: 73 · Papers: 402
P
Philip C. Biggin
H-index: 51 · Papers: 390
T
Thomas D. Kühne
H-index: 49 · Papers: 365
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