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Pietrucci, Fabio
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1

Data-Driven Path Collective Variables:

France-Lanord, Arthur ; Vroylandt, Hadrien ; Salanne, Mathieu...
Journal of Chemical Theory and Computation.  , 2024
Link: https://doi.org/10.1021/..
 
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2

Inferring free-energy barriers and kinetic rates from molec..:

Girardier, David Daniel ; Vroylandt, Hadrien ; Bonella, Sara.
The Journal of Chemical Physics.  159 (2023)  16 - p. , 2023
Link: https://doi.org/10.1063/..
 
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3

CO2 Capture and Release in Amine Solutions: To What Extent ..:

Ma, Changru ; Pietrucci, Fabio ; Andreoni, Wanda
Molecules.  28 (2023)  18 - p. 6447 , 2023
Link: https://doi.org/10.3390/..
 
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4

Optimal Reaction Coordinates and Kinetic Rates from the Pro..:

Mouaffac, Line ; Palacio-Rodriguez, Karen ; Pietrucci, Fabio
Journal of Chemical Theory and Computation.  19 (2023)  17 - p. 5701-5711 , 2023
Link: https://doi.org/10.1021/..
 
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5

Environmental and Nuclear Quantum Effects on Double Proton ..:

Angiolari, Federica ; Huppert, Simon ; Pietrucci, Fabio.
The Journal of Physical Chemistry Letters.  14 (2023)  22 - p. 5102-5108 , 2023
Link: https://doi.org/10.1021/..
 
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6

Free energy calculations and unbiased molecular dynamics ta..:

Jedrecy, Alexandre ; Saitta, A. Marco ; Pietrucci, Fabio
The Journal of Chemical Physics.  158 (2023)  1 - p. , 2023
Link: https://doi.org/10.1063/..
 
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7

Critical Assessment of Data-Driven versus Heuristic Reactio..:

Magrino, Théo ; Huet, Léon ; Saitta, A. Marco.
The Journal of Physical Chemistry A.  126 (2022)  47 - p. 8887-8900 , 2022
Link: https://doi.org/10.1021/..
 
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8

Transition Rates and Efficiency of Collective Variables fro..:

Palacio-Rodriguez, Karen ; Vroylandt, Hadrien ; Stelzl, Lukas S....
The Journal of Physical Chemistry Letters.  13 (2022)  32 - p. 7490-7496 , 2022
Link: https://doi.org/10.1021/..
 
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9

Free Energy Landscapes, Diffusion Coefficients, and Kinetic..:

Palacio-Rodriguez, Karen ; Pietrucci, Fabio
Journal of Chemical Theory and Computation.  18 (2022)  8 - p. 4639-4648 , 2022
Link: https://doi.org/10.1021/..
 
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10

Mechanism and Free-Energy Landscape of Peptide Bond Formati..:

Brigiano, Flavio Siro ; Gierada, Maciej ; Tielens, Frederik.
ACS Catalysis.  12 (2022)  5 - p. 2821-2830 , 2022
Link: https://doi.org/10.1021/..
 
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11

Combining Machine Learning Approaches and Accurate Ab Initi..:

Devergne, Timothée ; Magrino, Théo ; Pietrucci, Fabio.
Journal of Chemical Theory and Computation.  18 (2022)  9 - p. 5410-5421 , 2022
Link: https://doi.org/10.1021/..
 
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12

Chemical Decomposition of the TFSI Anion under Aqueous Basi..:

France-Lanord, Arthur ; Pietrucci, Fabio ; Saitta, A. Marco...
PRX Energy.  1 (2022)  1 - p. , 2022
Link: https://doi.org/10.1103/..
 
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13

Likelihood-based non-Markovian models from molecular dynami..:

Vroylandt, Hadrien ; Goudenège, Ludovic ; Monmarché, Pierre..
Proceedings of the National Academy of Sciences.  119 (2022)  13 - p. , 2022
Link: https://doi.org/10.1073/..
 
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14

Carbon Dioxide under Earth Mantle Conditions: From a Molecu..:

Moog, Mathieu ; Pietrucci, Fabio ; Saitta, A. Marco
The Journal of Physical Chemistry A.  125 (2021)  27 - p. 5863-5869 , 2021
Link: https://doi.org/10.1021/..
 
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15

Step by Step Strecker Amino Acid Synthesis from Ab Initio P..:

Magrino, Théo ; Pietrucci, Fabio ; Saitta, A. Marco
The Journal of Physical Chemistry Letters.  12 (2021)  10 - p. 2630-2637 , 2021
Link: https://doi.org/10.1021/..
 
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