Molecular simulation of aqueous electrolyte solubility. 2. Osmotic ensemble Monte Carlo methodology for free energy and solubility calculations and application to NaCl.
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Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations.Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation.Molecular dynamics study of salt-solution interface: solubility and surface charge of salt in water.Moderate and strong static magnetic fields directly affect EGFR kinase domain orientation to inhibit cancer cell proliferation.Computational methodology for solubility prediction: Application to the sparingly soluble solutes.Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection.Solubility of NaCl in water by molecular simulation revisited.Solvent activity in electrolyte solutions from molecular simulation of the osmotic pressure.Electrolyte pore/solution partitioning by expanded grand canonical ensemble Monte Carlo simulation.Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations.Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo.Ionic Solution: What Goes Right and Wrong with Continuum Solvation Modeling.A potential model for sodium chloride solutions based on the TIP4P/2005 water model.Modelling aqueous solubility of sodium chloride in clays at thermodynamic conditions of hydraulic fracturing by molecular simulations.Molecular simulation of aqueous electrolytes: water chemical potential results and Gibbs-Duhem equation consistency tests.Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route.Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations.Biomolecular Simulations Under Realistic Macroscopic Salt Conditions.
P2860
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P2860
Molecular simulation of aqueous electrolyte solubility. 2. Osmotic ensemble Monte Carlo methodology for free energy and solubility calculations and application to NaCl.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年学术文章
@wuu
2011年学术文章
@zh-cn
2011年学术文章
@zh-hans
2011年学术文章
@zh-my
2011年学术文章
@zh-sg
2011年學術文章
@yue
2011年學術文章
@zh
2011年學術文章
@zh-hant
name
Molecular simulation of aqueou ...... tions and application to NaCl.
@en
Molecular simulation of aqueou ...... tions and application to NaCl.
@nl
type
label
Molecular simulation of aqueou ...... tions and application to NaCl.
@en
Molecular simulation of aqueou ...... tions and application to NaCl.
@nl
prefLabel
Molecular simulation of aqueou ...... tions and application to NaCl.
@en
Molecular simulation of aqueou ...... tions and application to NaCl.
@nl
P50
P356
P1476
Molecular simulation of aqueou ...... tions and application to NaCl.
@en
P2093
Ivo Nezbeda
William R Smith
P304
P356
10.1021/JP202054D
P407
P577
2011-05-31T00:00:00Z