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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)

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|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

3 joint publications

Takashi Kumagai

3 joint publications

Andrea Grisafi

3 joint publications

Venkat Kapil

2 joint publications

C L Box

2 joint publications

R J Maurer

2 joint publications

Karen Fidanyan

Frequent Collaborators

6 joint publications

Yair Litman

4 joint publications

Michele Ceriotti

4 joint publications

Alan M Lewis

3 joint publications

Rocco Martinazzo

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