Results 11 to 20 of about 179,504 (276)
, 1987 This book deals with a subject that has been studied since the beginning of physical chemistry. Despite the thousands of articles and scores of books devoted to solvation thermodynamics, I feel that some fundamen tal and well-established concepts ...
Ben-Naim, Arieh
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Solvation thermodynamics of cyclohe×ane
Canadian Journal of Chemistry, 2000 The solvation thermodynamics of cyclohexane in pure liquid phase and in water is analyzed by means of the theoretical approach developed by Lee. The sum of the work of cavity creation and the dispersive solutesolvent interaction energy reproduces well the experimental Gibbs energy values over the whole temperature range 5100°C. This implies that the
Giuseppe Graziano
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Advances in Computational Solvation Thermodynamics [PDF]
, 2009 The 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.
Wyczalkowski, Matthew A. +1 more
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Molecules, 2018 The precise description of solute-water interactions is essential to understand the chemo-physical nature in hydration processes. Such a hydration thermodynamics for various solutes has been explored by means of explicit or implicit solvation methods ...
Hankyul Lee, Hyung-Kyu Lim, Hyungjun Kim
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The Joint Solvation Interaction
EntropyThe solvent-induced interactions (SIIs) between flexible solutes can be separated into two distinct components: the solvation-induced conformational effect and the joint solvation interaction (JSI).
Ali Hassanali, Colin K. Egan
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ThermoThis review provides a critical assessment of the current state of affairs regarding the solvation thermodynamics involving mixed-solvent systems. It focuses specifically on (i) its rigorous molecular-based foundations, (ii) the underlying connections ...
Ariel A. Chialvo
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Solvation Thermodynamics from the Perspective of Endpoints DFT. [PDF]
J Phys Chem B, 2020 Solvation thermodynamics is concerned with the evaluation and physical interpretation of solvation free energies. Endpoints DFT provides a framework for computing solvation free energies by combining molecular simulations with a version of the classical density-functional theory of solutions which focuses on ω, the indirect (solvent-mediated) part of ...
Levy RM, Matubayasi N, Zhang BW.
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Dynamics and thermodynamics of protein-ligand interactions [PDF]
, 2012 Complex networks of protein-ligand interactions underpin cellular function and communication. Disease can arise from disruption of these networks through the alteration of protein-ligand interaction affinities, for example by protein mutation or ligand ...
Malham, Richard William
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Thermodynamics of solvation and solvophobic effect in formamide [PDF]
The Journal of Chemical Thermodynamics, 2013 Using semi-adiabatic calorimetry, we measured the enthalpies of solution for various low-polar compounds including alkanes, aromatic hydrocarbons and their halogenated derivatives in formamide at temperature of 298 K. For the same compounds, the values of limiting activity coefficients in formamide were determined using GC headspace analysis at 298 K ...
Sedov I., Stolov M., Solomonov B.
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Predicting Solvation Thermodynamics in Water and Ionic Liquids using the Multi-Scale Solvation Layer Interface Condition (SLIC) [PDF]
, 2021 We highlight the most recent developments of the solvation-layer interface condition (SLIC) continuum dielectric model in predicting solvation thermodynamics of neutral small molecules in water and multiple ionic liquids.
Jaydeep, Bardhan +3 more
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