Nonequilibrium free-energy calculation of solids using LAMMPS R Freitas, M Asta, M de Koning
Computational Materials Science 112, 333-341, 2016
177 2016 Atomistic insights into metal hardening LA Zepeda-Ruiz, A Stukowski, T Oppelstrup, N Bertin, NR Barton, ...
Nature Materials, 1-6, 2020
121 2020 Uncovering the effects of interface-induced ordering of liquid on crystal growth using machine learning R Freitas, EJ Reed
Nature communications 11 (1), 3260, 2020
68 2020 Free energy of grain boundary phases: Atomistic calculations for R Freitas, RE Rudd, M Asta, T Frolov
Physical Review Materials 2 (9), 093603, 2018
42 2018 Dual phase patterning during a congruent grain boundary phase transition in elemental copper L Langenohl, T Brink, R Freitas, T Frolov, G Dehm, CH Liebscher
Nature Communications 13 (1), 3331, 2022
38 2022 Machine-learning potentials for crystal defects R Freitas, Y Cao
MRS Communications 12 (5), 510-520, 2022
35 2022 Spectrum of Exfoliable 1D van der Waals Molecular Wires and Their Electronic Properties Y Zhu, DA Rehn, ER Antoniuk, G Cheon, R Freitas, A Krishnapriyan, ...
ACS nano 15 (6), 9851-9859, 2021
30 2021 The Uhlenbeck-Ford model: Exact virial coefficients and application as a reference system in fluid-phase free-energy calculations R Paula Leite, R Freitas, R Azevedo, M de Koning
The Journal of Chemical Physics 145 (19), 194101, 2016
26 2016 Data-centric framework for crystal structure identification in atomistic simulations using machine learning HW Chung, R Freitas, G Cheon, EJ Reed
Physical Review Materials 6 (4), 043801, 2022
24 2022 Anomalous diffusion of water molecules at grain boundaries in ice I h PAFP Moreira, RG de Aguiar Veiga, I de Almeida Ribeiro, R Freitas, ...
Physical Chemistry Chemical Physics 20 (20), 13944-13951, 2018
22 2018 Quantum effects on dislocation motion from ring-polymer molecular dynamics R Freitas, M Asta, VV Bulatov
npj Computational Materials 4 (1), 55, 2018
21 2018 Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu (111) surface R Freitas, T Frolov, M Asta
Physical Review B 95 (15), 155444, 2017
20 2017 Quantifying chemical short-range order in metallic alloys K Sheriff, Y Cao, T Smidt, R Freitas
Proceedings of the National Academy of Sciences 121 (25), e2322962121, 2024
18 2024 Transferable Kinetic Monte Carlo Models with Thousands of Reactions Learned from Molecular Dynamics Simulations E Chen, Q Yang, V Dufour-Décieux, CA Sing-Long, R Freitas, EJ Reed
The Journal of Physical Chemistry A 123 (9), 1874-1881, 2019
12 2019 Capturing short-range order in high-entropy alloys with machine learning potentials Y Cao, K Sheriff, R Freitas
arXiv preprint arXiv:2401.06622, 2024
10 2024 Capillary fluctuations of surface steps: An atomistic simulation study for the model Cu (111) system R Freitas, T Frolov, M Asta
Physical Review E 96 (4), 043308, 2017
10 2017 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, JJ Hoyt
Computational Materials Science 134, 184-189, 2017
10 2017 Chemical-motif characterization of short-range order with E(3)-equivariant graph neural networks K Sheriff, Y Cao, R Freitas
npj Computational Materials 10 (1), 215, 2024
9 2024 Atomic-Level Features for Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations V Dufour-Décieux, R Freitas, EJ Reed
The Journal of Physical Chemistry A, 2021
5 * 2021 Temperature Extrapolation of Molecular Dynamics Simulations of Complex Chemistry to Microsecond Timescales Using Kinetic Models: Applications to Hydrocarbon Pyrolysis V Dufour-Décieux, B Ransom, AD Sendek, R Freitas, J Blanchet, EJ Reed
Journal of Chemical Theory and Computation 18 (12), 7496-7509, 2022
4 2022 
M. AstaUniversity of California, Sandia National Laboratories, Northwestern UniversityZweryfikowany adres z berkeley.edu
