Mariana Rossi

24PUBLICATIONS
66CO-AUTHORS
Process control and simulationCatalysis and mechanisms of reactionsRadiation and matterCondensed matter modelling and density functional theoryStatistical mechanics, physical combinatorics and mathematical aspects of condensed matter
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Publications (24)

|Apr 08, 2026
aims-PAX: Parallel Active Exploration Enables Expedited Construction of Machine Learning Force Fields for Molecules and Materials.

Tobias Henkes, Shubham Sharma, Alexandre Tkatchenko

|Feb 09, 2026
Tip-Enhanced Raman Images of Realistic Systems through Ab Initio Modeling.

Krystof Brezina, Yair Litman, Mariana Rossi

|Nov 24, 2025
Vibrational spectra of materials and molecules from partially adiabatic elevated-temperature centroid molecular dynamics.

Jorge Castro, George Trenins, Venkat Kapil

|Sep 04, 2025
Hexagonal ice density dependence on interatomic distance changes due to nuclear quantum effects.

Lucas T S de Miranda, Márcio S Gomes-Filho, Mariana Rossi

|Feb 24, 2025
Learning the Electrostatic Response of the Electron Density through a Symmetry-Adapted Vector Field Model.

Mariana Rossi, Kevin Rossi, Alan M Lewis

|Aug 14, 2024
i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations.

Yair Litman, Venkat Kapil, Yotam M Y Feldman

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Frequent Collaborators

6 joint publications

Yair Litman

4 joint publications

Michele Ceriotti

4 joint publications

Alan M Lewis

3 joint publications

Rocco Martinazzo