Vibrational spectral diffusion of CNâ in water
Keywords: حل کردن; Vibrational dephasing; IR spectroscopy; 2D-IR spectroscopy; Solvation;
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In situ FTIR spectra at the Cu electrode/propylene carbonate solution interface
Keywords: حل کردن; Propylene carbonate; Solvation; IRAS; Cu electrode
Water effect on the excited-state decay paths of singlet excited cytosine
Keywords: حل کردن; Cytosine; Photophysics; Computations; Solvation; Conical intersections
On the complex formation of iron(III) bromide in the space-demanding solvent N,N′-dimethylpropyleneurea and the structure of the trisbromoiron(III) complex in solution and crystalline state
Keywords: حل کردن; Iron(III); Bromide; Solvation; EXAFS; Crystallography; Five-coordination; N,N′-Dimethylpropyleneurea (DMPU); Calorimetry
Solid-state studies of C60 solvates formed with chlorodibromomethane
Keywords: حل کردن; Fullerene C60; Solvate; Cocrystal; Intercalation compound; Solvation;
The ultrafast dynamics of near-infrared heptamethine cyanine dye in alcoholic and aprotic solvents
Keywords: حل کردن; The hydrogen bond; The heptamethine cyanine dye; The intramolecular vibrational redistribution; Solvation; The femtosecond time-resolved stimulated emission pumping fluorescence depletion technique;
Characterization and compaction behaviour of nimesulide crystal forms
Keywords: حل کردن; Nimesulide; Polymorphism; Solvation; Tableting; Densification
Solubility of naproxen in several organic solvents at different temperatures
Keywords: حل کردن; Naproxen; Solubility; Solution thermodynamics; Organic solvents; Solvation
Thermodynamic study of (perfluoroalkane + alkane) mixtures: Excess and solvation enthalpies
Keywords: حل کردن; Excess enthalpy; Partial molar enthalpy; Solvation; Alkanes; Perfluoroalkanes; Molecular interactions
Thermodynamic study of the solubility of ibuprofen and naproxen in some ethanol + propylene glycol mixtures
Keywords: حل کردن; Ibuprofen; Naproxen; Solubility; Solution thermodynamics; Solvation; Non-linear enthalpy–entropy compensation
Solubility and local structure around a dilute solute molecule in an aqueous solvent: From gases to biomolecules
Keywords: حل کردن; Solubility; Fluctuation theory; Solvation; Mixed solvent; Proteins; Gases
Thermochemical analysis of the dissolution process of Griseofulvin
Keywords: حل کردن; Griseofulvin; Energy; Thermochemical analysis; AMSOL; Solvation; Sublimation; Dissolution; Hess theorem
Effect of bromine substitution on the solubility of gases in hydrocarbons and fluorocarbons
Keywords: حل کردن; Solubility; Solvation; Molecular simulation; Force field; Oxygen; Carbon dioxide; Octane; 1-Bromooctane; Perfluorooctane; 1-Bromoperfluorooctane
Thermodynamic properties of flufenamic and niflumic acids—Specific and non-specific interactions in solution and in crystal lattices, mechanism of solvation, partitioning and distribution
Keywords: حل کردن; Flufenamic acid; Niflumic acid; Sublimation thermodynamics; Solubility; Solvation; Transfer; Crystal lattice energy; Specific and non-specific interactions; Partitioning; Distribution
Transferable potentials for mixed alcohol–amine interactions
Keywords: حل کردن; Molecular simulation; Hydrogen bonding; Solvation; Vapor–liquid equilibria; Amines; Alcohols; Transferable potentials; Vapor pressure; Double azeotrope
Studying thermodynamic aspects of sublimation, solubility and solvation processes and crystal structure analysis of some sulfonamides
Keywords: حل کردن; N-(2-Chlorophenyl)-benzene-sulfonamide; N-(2,3-Dichlorophenyl)-benzene-sulfonamide; N-(4-Chlorophenyl)-benzene-sulfonamide; Sublimation thermodynamics; Solubility; Solvation; Crystal structure; Specific and non-specific interactions; Transfer process
A structural study of the hydrated and the dimethylsulfoxide, N,N′-dimethylpropyleneurea, and N,N-dimethylthioformamide solvated iron(II) and iron(III) ions in solution and solid state
Keywords: حل کردن; Iron(II); Iron(III); Solvation; EXAFS; GNXAS; Crystallography; Five- and six-coordination; Dimethylsulfoxide; Me2SO; N,N-Dimethylthioformamide; DMTF; N,N′-Dimethylpropyleneurea; DMPU
A new three-particle-interaction model to predict the thermodynamic properties of different electrolytes
Keywords: حل کردن; Activity coefficient; Osmotic coefficient; Thermodynamic model; Electrolyte solution; Solvation
Solvation and Desolvation Dynamics in Apomyoglobin Folding Monitored by Time-resolved Infrared Spectroscopy
Keywords: حل کردن; apoMb, apomyoglobin; IR, infrared; H/D, hydrogen-deuterium; N, native state; I, intermediate state; U, unfolded stateprotein folding; solvation; apomyoglobin; time-resolved infrared spectroscopy; rapid mixing
Energetic Aspects of Diclofenac Acid in Crystal Modifications and in Solutions—Mechanism of Solvation, Partitioning and Distribution
Keywords: حل کردن; diclofenac acid; sublimation thermodynamics; solubility; solvation; transfer; crystal lattice energy; specific and non-specific interactions; polymorphism; partitioning; distribution
Solvation of “big” spherical solutes in room temperature ionic liquids and at their aqueous interface: A molecular dynamics simulation study
Keywords: حل کردن; Ionic liquids; Interfaces; Solvation; Surface activity; Hydrophobic effect;
Polarizability response spectroscopy: Formalism and simulation of ultrafast dynamics in solvation
Keywords: حل کردن; Nonlinear spectroscopy; Solvent dynamics; Solvation;
Conformation, dynamics, solvation and relative stabilities of selected β-hexopyranoses in water: a molecular dynamics study with the gromos 45A4 force field
Keywords: حل کردن; Glucose; Mannose; Galactose; Talose; Conformation; Dynamics; Solvation; Stability; Computer simulation; Molecular dynamics
DFT derived solvation models for organic compounds in alkane solvents
Keywords: حل کردن; DFT; Solvation; Alkanes; Quantitative structure-property relationship;
Molar conductance, viscosity and isentropic compressibility of some cobalt (III) complexes in organic solvents
Keywords: حل کردن; Conductance; Viscosity; Isentropic compressibility; Ion association; Solvation;
Molecular dynamics simulation of acetamide solvation using interaction energy components: Application to structural and energy properties
Keywords: حل کردن; Molecular dynamics simulation; Molecular interactions; Solute-solvent potential; Solvation; Hydrogen bond;
Why 1,4-dioxane is a water-structure breaker
Keywords: حل کردن; Intermolecular interactions; Solutions; Solvation;
Structural relaxation of formic acid and its interaction with water and Xe at cryogenic temperatures
Keywords: حل کردن; Formic acid; Water; Xenon; Solvation; Glass transition; Secondary ion mass spectrometry; Temperature programmed desorption;
Unexpected roles of toluene in the catalytic isomerization of 1,5- to 2,6-dimethylnaphthalene
Keywords: حل کردن; Dimethylnaphthalene; Isomerization; Solvent; Solvation; Toluene; Thermodynamics
Reactions of hydrated electrons (H2O)n− with formic acid
Keywords: حل کردن; Hydrated electron; Formic acid; Solvation; Hydrogen formation
The hydration structure of 18-crown-6/K+ complex as studied by Monte Carlo simulation using ab initio fitted potential
Keywords: حل کردن; Ab initio fitted potential; Simulation; Solvation; Coordination number; 18-Crown-6/K+
Hydrogen diffusion through the steel membrane in conditions of its anodic polarization
Keywords: حل کردن; Anodic polarization; Hydrogen diffusion; Solvation; Membrane; Energy
Solvation of Ca2+ in aqueous methanol-MD simulation studies
Keywords: حل کردن; MD simulations; Aqueous methanol; Solvation;
Lithium salt dissociation in non-aqueous electrolytes modeled by ab initio calculations
Keywords: حل کردن; Lithium salt; Solvation; C-PCM; Coordination; Ion conductivity
Pathway dependence of the efficiency of calculating free energy and entropy of solute-solute association in water
Keywords: حل کردن; Potential of mean force; Free energy; Entropy; Molecular dynamics; Hydrophobic effect; Solvation;
The difference between partitioning and distribution from a thermodynamic point of view: NSAIDs as an example
Keywords: حل کردن; Solvation; Driving forces; NSAIDs; Thermodynamic functions; Partitioning/distribution; Ionic and unionic forms; Buffer; n-Octanol
Solvation dynamics of lithium salts in wet nitrobenzene
Keywords: حل کردن; Solvation; NMR; FTIR; Nitrobenzene/water; Solvatomers
A theoretical study of uranyl solvation: Explicit modelling of the second hydration sphere by quantum mechanical methods
Keywords: حل کردن; Uranyl; DFT; Solvation; ab initio;
Solvation structures of the 18-crown-6 in carbon tetrachloride as studied by Monte-Carlo simulation based on ab initio potential models
Keywords: حل کردن; Ab initio potential; 18-Crown-6; Solvation; Simulation; Carbon tetrachloride;
Viscous synergy and antagonism and isentropic compressibility of ternary mixtures containing 1,3-dioxolane, water and monoalkanols at 303.15 K
Keywords: حل کردن; Synergy; Antagonism; Isentropic compressibility; 1,3-Dioxolane; Water; Monoalkanols; Density; Viscosity; Ultrasonic speed; Correlating equations; Molecular interactions; Electrostriction; Solvation
Ultrafast photoinduced deligation and ligation dynamics: DCM in micelle and micelle-enzyme complex
Keywords: حل کردن; Deligation and ligation dynamics; Solvation; DCM; Temporal FWHM; Anisotropy; Picosecond resolved fluorescence transients; CTAB micelle
Towards an Understanding of the Molecular Mechanism of Solvation of Drug Molecules: A Thermodynamic Approach by Crystal Lattice Energy, Sublimation, and Solubility Exemplified by Hydroxybenzoic Acids
Keywords: حل کردن; 2-, 3- and 4-hydroxybenzoic acids; sublimation thermodynamics; solubility; solvation; packing crystal lattice energy; specific and nonspecific interactions;
Thermodynamic study of 1,1,2,2-tetrachloroethane + hydrocarbon mixtures: I. Excess and solvation enthalpies
Keywords: حل کردن; Excess enthalpy; Tetrachloroethane; Alkylbenzene; DISQUAC; Solvation; Group contributions
Infinite dilution activity coefficients, specific retention volumes and solvation thermodynamics of hydrocarbons in C78H158 branched alkane solvent
Keywords: حل کردن; C78, 19,24-dioctadecyldotetracontane; FH, Flory–Huggins; FV, free volume; SG, Staverman–GuggenheimInfinite dilution activity coefficient; Specific retention volume; Solvation; Gas–liquid chromatography; Hydrocarbons; Asymmetric systems; Entropic models; F
A study of the coordination shell of aluminum(III) and magnesium(II) in model protein environments: Thermodynamics of the complex formation and metal exchange reactions
Keywords: حل کردن; Metal exchange; Aluminum; Magnesium; Bioligand; Solvation; DFT; Dielectric effects
Role of titanium oxidation states in polymerization activity of Ziegler–Natta catalyst: A density functional study
Keywords: حل کردن; Density functional; Ziegler–Natta catalyst; Titanium oxidation states; Activation barriers; Olefin polymerization activity; Solvation
Towards an understanding of the molecular mechanism of solvation of drug molecules: A thermodynamic approach by crystal lattice energy, sublimation, and solubility exemplified by paracetamol, acetanilide, and phenacetin
Keywords: حل کردن; paracetamol; acetanilide; phenacetin; sublimation thermodynamics; solubility; solvation; packing crystal lattice energy; specific and nonspecific interactions;
Pendant unit effect on electron tunneling in U-shaped molecules
Keywords: حل کردن; Electron transfer; Electron tunneling; Solvation;
Ion selectivity in potassium channels
Keywords: حل کردن; Molecular dynamics; Potassium; Sodium; Solvation; Hydration; Membrane; Proteins;
Computational study of formamide-water complexes using the SAPT and AIM methods
Keywords: حل کردن; SAPT; AIM hydrogen bond; Formamide; Solvation;