213 citations · 257 across the 4 of their papers we have counts for
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cond-mat.mtrl-sci2022★ 213 cited
Nonequilibrium free-energy calculation of solids using LAMMPS
Rodrigo Freitas, Mark Asta, Maurice de Koning
This article describes nonequilibrium techniques for the calculation of free energies of solids using molecular dynamics (MD) simulations. These methods provide an alternative to s…
cond-mat.mtrl-sci2005★ 44 cited
Orientational Defects in Ice Ih: An Interpretation of Electrical Conductivity Measurements
Maurice de Koning, Alex Antonelli, Antonio J. R. da Silva +1
We present a first-principles study of the structure and energetics of Bjerrum defects in ice Ih and compare the results to experimental electrical conductivity data. While the DFT…