Rossi, Mariana
- i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
2018/08/11 by Kapil, Venkat, Rossi, Mariana, Marsalek, Ondrej +23 · 5 citations
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences
- Roadmap on Advancements of the FHI-aims Software Package
2025/04/30 by Joseph W. Abbott, Abbott, Joseph W., Carlos Mera Acosta +405 · 3 voices · 7 citations
#cond-mat.mtrl-sci #physics.chem-ph
- Electric-Field Driven Nuclear Dynamics of Liquids and Solids from a Multi-Valued Machine-Learned Dipolar Model
2025/02/04 by Elia Stocco, Stocco, Elia, Christian Carbogno +3 · 1 voice · 2 citations
Earth and Planetary Sciences · Medicine · Materials Science · #cond-mat.mtrl-sci
- An Assessment of Approximate Methods for Anharmonic Free Energies
2019/06/15 by Kapil, Venkat, Engel, Edgar, Rossi, Mariana +1 · 1 citation
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Statistical Mechanics (cond-mat.stat-mech)
- Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface
2023/11/03 by Jacobs, Matheus, Fidanyan, Karen, Rossi, Mariana +1 · 2 citations
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
- Electronic-structure properties from atom-centered predictions of the electron density
2022/06/28 by Andrea Grisafi, Alan M. Lewis, Grisafi, Andrea +5 · 1 citation
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (stat.ML) #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Spectroscopy and Quantum Chemical Studies
- The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale
2022/08/25 by Volker Blüm, Blum, Volker, Mariana Rossi +5 · 1 citation
Chemical Engineering · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
- Accurate Machine Learning Interatomic Potentials for Polyacene Molecular Crystals: Application to Single Molecule Host-Guest Systems
2025/04/15 by Gurlek, Burak, Sharma, Shubham, Lazzaroni, Paolo +2 · 4 citations
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quantum Physics (quant-ph)
- Frontier orbitals control dynamical disorder in molecular semiconductors
2024/12/08 by Alexander Neef, Sebastian Hammer, Neef, Alexander +24 · 1 citation
Engineering · Materials Science · #Molecular Junctions and Nanostructures #Organic and Molecular Conductors Research #Magnetism in coordination complexes
- Efficient Gaussian Process Regression for prediction of molecular crystals harmonic free energies
2021/06/16 by Krynski, Marcin, Rossi, Mariana · 1 citation
#Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
- Vibrational Spectra of Materials and Molecules from Partially-Adiabatic Elevated-Temperature Centroid Molecular Dynamics
2025/08/22 by Castro, Jorge, Trenins, George, Kapil, Venkat +1 · 3 citations
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
- aims-PAX: Parallel Active eXploration for the automated construction of Machine Learning Force Fields
2025/08/18 by Tobias Henkes, Henkes, Tobias, Shubham Sharma +7 · 1 citation
Computer Science · #Statistical and Computational Modeling #Machine Learning and Data Classification #Mathematics, Computing, and Information Processing
- Non-Markovian Effects in Quantum Rate Calculations of Hydrogen Diffusion with Electronic Friction
2024/12/19 by Trenins, George, Rossi, Mariana · 1 citation
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
- Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals
2025/01/27 by Box, Connor L., Maurer, Reinhard J., Shang, Honghui +4 · 1 citation
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)