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Advances in Computational Solvation Thermodynamics
2009The aim of this thesis is to develop improved methods for calculating the free energy, entropy and enthalpy of solvation from molecular simulations. Solvation thermodynamics of model compounds provides quantitative measurements used to analyze the stability of protein conformations in aqueous milieus.
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Molecular recognition probes of solvation thermodynamics in solvent mixtures
Organic & Biomolecular Chemistry, 2011High-throughput UV-Vis experiments using four molecular recognition-based probes, made by the combination of two hydrogen bond acceptors, tri-n-butylphosphine oxide and N,N'-bis(2-ethylhexyl)acetamide, and two hydrogen bond donors, 4-phenylazophenol and 4-nitrophenol, were performed.
Valeria, Amenta +4 more
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A thermodynamic study of selective solvation in solvent mixtures
Organic & Biomolecular Chemistry, 2010Changes in the (31)P NMR chemical shift of tri-n-butylphosphine oxide have been measured as function of solvent composition in a number of binary solvent mixtures. The data were analysed using a model that separates the contributions of specific H-bond interactions with the first solvation shell and the non-specific effects of the bulk solvent on the ...
Rafel, Cabot, Christopher A, Hunter
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Solvation thermodynamics of biopolymers. II. Correlations between functional groups
Biopolymers, 1989AbstractThe extent of correlations between functional groups that can form hydrogen bonds with solvent molecules has been estimated. From the observed distance distribution of functional groups on the surfaces of several proteins, and from the extent of correlation between pairs of such functional grups, we conclude that the assumption of independence ...
A, Ben-Naim, K L, Ting, R L, Jernigan
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Chemosphere, 2012
Abraham solvation equations find widespread use in environmental chemistry. Until now, the intercept in these equations was determined by fitting experimental data. To simplify the determination of the coefficients in Abraham solvation equations, this study derives theoretical expressions for the value of the intercept for various partition processes ...
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Abraham solvation equations find widespread use in environmental chemistry. Until now, the intercept in these equations was determined by fitting experimental data. To simplify the determination of the coefficients in Abraham solvation equations, this study derives theoretical expressions for the value of the intercept for various partition processes ...
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Standard electrode potential, Tafel equation, and the solvation thermodynamics
The Journal of Chemical Physics, 2009Equilibrium in the electronic subsystem across the solution-metal interface is considered to connect the standard electrode potential to the statistics of localized electronic states in solution. We argue that a correct derivation of the Nernst equation for the electrode potential requires a careful separation of the relevant time scales.
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Thermodynamic Analysis of Nifedipine Sublimation, Dissolution and Solvation
The Journal of Chemical Thermodynamics, 2023Angelica V. Sharapova +2 more
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Implicit Solvation Methods for Catalysis at Electrified Interfaces
Chemical Reviews, 2022Stefan Ringe +2 more
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