Google Scholar


“Na vs Li Metal Anodes For Batteries: Unraveling Thermodynamic and Electronic Origins of Voids and Developing Descriptors for Artificial Surface Coatings”
Victor Venturi, Rodrigo Freitas, Iwnetim Abate

“Capturing short-range order in high-entropy alloys with machine learning potentials”
Yifan Cao, Killian Sheriff, and Rodrigo Freitas

“Comprehensive Analysis of Ordering in CoCrNi and CrNi₂ Alloys”
Vinícius Bacurau, Pedro A. Moreira, Gustavo Bertoli, Angelo F. Andreoli, Eric Mazzer, Flavio F. de Assis, Piter Gargarella, Santiago Figueroa, Michael Widom, Michael Kaufman, Andrea Fantin, Yifan Cao, Rodrigo Freitas, Daniel Miracle, Francisco Gil Coury


Quantifying chemical short-range order in metallic alloys
Killian Sheriff, Yifan Cao, Tess Smidt, Rodrigo Freitas


Machine-learning potentials for crystal defects
Rodrigo Freitas and Yifan Cao
MRS Communications

Data-centric framework for crystal structure identification in atomistic simulations using machine learning
Heejung W. Chung*, Rodrigo Freitas*, Gowoon Cheon, and Evan J. Reed
Physical Review Materials
Editors’ Suggestion

“Dual phase patterning during a congruent grain boundary phase transition in elemental copper”
Lena Langenohl*, Tobias Brink*, Rodrigo Freitas, Timofey Frolov, Gerhard Dehm, and Christian H. Liebscher
Nature Communications

“Temperature-extrapolatable kinetic model for extension of molecular dynamics of complex chemistry to microsecond timescales: application to hydrocarbon pyrolysis”
Vincent Dufour-Decieux, Brandi Ransom, Rodrigo Freitas, Jose Blanchet, and Evan J. Reed
Journal of Chemical Theory and Computation


“Atomic-level features for kinetic monte carlo models of complex chemistry from molecular dynamics simulations”
V. Dufour-Décieux, R. Freitas, and E. J. Reed
The Journal of Physical Chemistry A

“Spectrum of exfoliable 1D van der Waals molecular wires and their electronic properties”
Y. Zhu, D. A. Rehn, E. R. Antoniuk, G. Cheon, R. Freitas, A. Krishnapriyan, and E. J. Reed
ACS Nano


“Atomistic insights into metal hardening”
L. A. Zepeda-Ruiz, A. Stukowski, T. Oppelstrup, N. Bertin, N. R. Barton, R. Freitas, and V. V. Bulatov.
Nature Materials

“Uncovering the effects of interface-induced ordering of liquid on crystal growth using machine learning”
R. Freitas and E. J. Reed
Nature Communications


“Transferable kinetic monte carlo models with thousands of reactions learned from molecular dynamics simulations”
E. Chen, Q. Yang, V. D’ecieux, C. A. Sing-Long, R. Freitas, and E. J. Reed
The Journal of Physical Chemistry A


“Free energy of grain boundary phases: Atomistic calculations for Σ5 (310)[001] grain boundary in Cu”
R. Freitas, R. E. Rudd, M. Asta, T. Frolov
Physical Review Materials

“Quantum effects on dislocation motion from ring-polymer molecular dynamics”
R. Freitas, M. Asta, and V. V. Bulatov
npj Computational Materials

“Anomalous diffusion of water molecules at grain boundaries in ice Ih”
P. A. F. P. Moreira, R. G. de A. Veiga, I. de A. Ribeiro, R. Freitas, J. Helfferich, M. de Koning
Physical Chemistry Chemical Physics


“Capillary fluctuations of surface steps: An atomistic simulation study for the model Cu (111) system”
R. Freitas, T. Frolov, and M. Asta
Physical Review E

“Free energy of steps at faceted (111) solid-liquid interfaces in the Si-Al system calculated using capillary fluctuation method”
P. Saidi, R. Freitas, T. Frolov, M. Asta, and J. J. Hoyt
Computational Materials Science

“Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu (111) surface”
R. Freitas, T. Frolov, and M. Asta
Physical Review B


“The Uhlenbeck-Ford model: Exact virial coefficients and application as a reference system in fluid-phase free-energy calculations”
R. P. Leite, R. Freitas, R. Azevedo, and M. de Koning
The Journal of Chemical Physics

“Nonequilibrium free-energy calculation of solids using LAMMPS”
R. Freitas, M. Asta, and M. de Koning
Computational Materials Science (Editor’s Choice)