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The Journal of Chemical Physics
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May 3, 2019
Configurational mapping significantly increases the efficiency of solid-solid phase coexistence calculations via molecular dynamics: Determining the FCC-HCP coexistence line of Lennard-Jones particles
Natalie P Schieber, Michael R Shirts
Journal of Chemical Theory and Computation
|
June 25, 2016
Effects of a More Accurate Polarizable Hamiltonian on Polymorph Free Energies Computed Efficiently by Reweighting Point-Charge Potentials
Eric C Dybeck, Natalie P Schieber, Michael R Shirts
The Journal of Chemical Physics
|
April 16, 2018
Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams
Natalie P Schieber, Eric C Dybeck, Michael R Shirts
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of 1
Search research articles
Search
Showing results (1-10 of 3) with videos related to
Sort By:
Page
of 1
The Journal of Chemical Physics
|
May 3, 2019
Configurational mapping significantly increases the efficiency of solid-solid phase coexistence calculations via molecular dynamics: Determining the FCC-HCP coexistence line of Lennard-Jones particles
Natalie P Schieber, Michael R Shirts
Journal of Chemical Theory and Computation
|
June 25, 2016
Effects of a More Accurate Polarizable Hamiltonian on Polymorph Free Energies Computed Efficiently by Reweighting Point-Charge Potentials
Eric C Dybeck, Natalie P Schieber, Michael R Shirts
The Journal of Chemical Physics
|
April 16, 2018
Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams
Natalie P Schieber, Eric C Dybeck, Michael R Shirts
Page
of 1