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vdW-DF Study of energetic, structural, and vibrational properties of small water clusters and ice Ih
vdW-DF small water clusters ice Ih
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2011/9/15
We present results for a density functional theory study of small water clusters and hexagonal ice Ih, using the van der Waals density functional (vdW-DF). In particular, we examine energetic,structur...
Equilibrium Clusters in Concentrated Lysozyme Protein Solutions
equilibrium clusters, salt-free lysozyme solutions, short-range attraction and weak long-range repulsion effective potential, scattering experiments.
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2011/9/9
We have studied the structure of salt-free lysozyme at 293 K and pH 7.8 using molecular simulations and experimental SAXS effective potentials between proteins at three volume fractions, f = 0.012, 0....
Molecular Dynamics Simulations of Two-Dimensional Clusters of Charges
Molecular Dynamics Two-Dimensional Clusters of Charges
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2010/10/19
We study structural and spectral properties of finite classical systems of N two-dimensional charged particles, confined by a parabolic potential ∝ rn, and interacting via inverse power-law potentials...