New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres
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The crucial effect of early-stage gelation on the mechanical properties of cement hydrates.Degenerate Quasicrystal of Hard Triangular BipyramidsExtending fragment-based free energy calculations with library Monte Carlo simulation: annealing in interaction spaceAccelerated convergence of molecular free energy via superposition approximation-based reference statesFabrication of large binary colloidal crystals with a NaCl structure.Estimating errors in free energy calculations from thermodynamic integration using fitted data.Random hcp and fcc structures in thermoresponsive microgel crystals.Thermodynamic and structural properties of the high density Gaussian core model.Multipole electrostatics in hydration free energy calculations.Molecular dynamics study of salt-solution interface: solubility and surface charge of salt in water.Perspective: The Asakura Oosawa model: a colloid prototype for bulk and interfacial phase behavior.Self-assembly of soft-matter quasicrystals and their approximantsVacancy-stabilized crystalline order in hard cubes.Uncovering molecular processes in crystal nucleation and growth by using molecular simulation.Computational methodology for solubility prediction: Application to the sparingly soluble solutes.Examination of the phase transition behavior of nano-confined fluids by statistical temperature molecular dynamics.Phase behavior of a family of truncated hard cubes.A ReaxFF force field for sodium intrusion in graphitic cathodes.Phase diagram of octapod-shaped nanocrystals in a quasi-two-dimensional planar geometry.A new intermolecular potential for simulations of methanol: The OPLS/2016 model.Solubility of NaCl in water by molecular simulation revisited.Simulating water with rigid non-polarizable models: a general perspective.Solubility of KF and NaCl in water by molecular simulation.Very fast averaging of thermal properties of crystals by molecular simulation.Improved modeling of two-dimensional transitions in dense phases on crystalline surfaces. Krypton-graphite system.The stability of a crystal with diamond structure for patchy particles with tetrahedral symmetry.Path integral calculation of free energies: quantum effects on the melting temperature of neon.Further details on the phase diagram of hard ellipsoids of revolution.Absolute Helmholtz free energy of highly anharmonic crystals: theory vs Monte Carlo.Free energy barriers for homogeneous crystal nucleation in a eutectic system of binary hard spheres.A comparative study of methods to compute the free energy of an ordered assembly by molecular simulation.Theoretical investigation of methane under pressure.Path integral Monte Carlo study of quantum-hard sphere solids.Free energy calculations for molecular solids using GROMACS.Solid-fluid and solid-solid phase equilibrium in a model of n-alkane mixtures.A study of the phase behavior of a simple model of chiral molecules and enantiomeric mixtures.Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations.Energy landscapes for machine learning.Turning intractable counting into sampling: Computing the configurational entropy of three-dimensional jammed packings.On fluid-solid direct coexistence simulations: the pseudo-hard sphere model.
P2860
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P2860
New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres
description
im Oktober 1984 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в жовтні 1984
@uk
name
New Monte Carlo method to comp ...... and hcp phases of hard spheres
@en
New Monte Carlo method to comp ...... and hcp phases of hard spheres
@nl
type
label
New Monte Carlo method to comp ...... and hcp phases of hard spheres
@en
New Monte Carlo method to comp ...... and hcp phases of hard spheres
@nl
prefLabel
New Monte Carlo method to comp ...... and hcp phases of hard spheres
@en
New Monte Carlo method to comp ...... and hcp phases of hard spheres
@nl
P356
P1476
New Monte Carlo method to comp ...... and hcp phases of hard spheres
@en
P2093
Anthony J. C. Ladd
P304
P356
10.1063/1.448024
P407
P50
P577
1984-10-01T00:00:00Z