###### Google Scholar

**2022**

**“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

**2021**

**“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

**2020**

**“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

**2019**

**“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

**2018**

**“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

**2017**

**“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

**2016**

**“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)*