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A scaled particle theory of aqueous and nonaqueous solutions

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Mechanism of Formation of Nanosized Oxides in a Supercritical CO 2 Fluid
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Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution
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Solvent effects: 6. A comparison between gas phase and solution acidities
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Extension of MST/SCRF method to organic solvents:Ab initio and semiempirical parametrization for neutral solutes in CCl4
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Solvation effects in SINDO1: Application to organic molecules
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Catalytic and bulk solvent effects on proton transfer: Formamide as a case study
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Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method
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Geometry optimization of molecular structures in solution by the polarizable continuum model
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Monte Carlo-MST: New strategy for representation of solvent configurational space in solution
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Generalized linear response method: Application to hydration free energy calculations
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Effective generation of molecular cavities in polarizable continuum model by DefPol procedure
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Salt bridge interactions: Stability of the ionic and neutral complexes in the gas phase, in solution, and in proteins
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Volumetric properties of nucleic acids
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Modeling of the ?-helix conformation of homopeptides constituted by ?-L-glutamic acid
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The hydration of nucleic acid duplexes as assessed by a combination of volumetric and structural techniques
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Raman study of aqueous tetraalkylammonium chloride solutions at low temperatures
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Comparison of theoretical models of solvation
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Generalized conductor-like screening model (GCOSMO) for solvation: An assessment of its accuracy and applicability
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Ab initio relative stability of a few conformers of bilirubinin vacuo and in aqueous solution (PCM)
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Theoretical modeling of the symmetric (C2v) electrophilic attachment of chlorine to ethylene in aqueous solution
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Molecular orbital calculations on the P?S bond cleavage step in the hydroperoxidolysis of nerve agent VX
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Scaled Particle Theory
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Self‐consistent Reaction Field Methods: Cavities
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Thermodynamic Model for Mineral Solubility in Aqueous Fluids: Theory, Calibration and Application to Model Fluid‐Flow Systems
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Protein‐Carbohydrate Interaction: Fundamental Considerations
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Porous Liquids
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The Dam Bursts for Porous Liquids
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Hydro‐ and Lipophilicity of Molecular‐Size‐Controlled Hydrogel Drug Carriers
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Thermodynamics of fluid‐phase equilibria for standard chemical engineering operations
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Correlation of hydrogen solubilities in nonpolar solvents based on scaled‐particle theory
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Infinite dilution activity coefficients from ab initio solvation calculations
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Group contribution method for Henry's Law constant of aqueous hydrocarbons
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Hydrophobe Effekte - Ansichten und Tatsachen
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Additivity Rule of the Partial Molal Volume. 2. The Role of the Different Packing Efficiencies around Methylene and Methyl Groups of Normal Alkanes
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Properties of liquids at the boiling point: Equation of state, internal pressure and vaporization entropy
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Volumetric characterization of homopolymeric amino acids
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Role of hydrophobic effect in the salt‐induced dimerization of bovine β‐lactoglobulin at pH 3
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Urea interactions with protein groups: A volumetric study
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Shedding light on the extra thermal stability of thermophilic proteins
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Effect of heavy water on the conformational stability of globular proteins
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Theoretical studies on the conformation of saccharides. IV. Solvent effect on the stability of β‐maltose conformers
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Self‐consistent reaction field computation of the reactive characteristics of DNA bases in water
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Applicability of a continuum solvation model to the octanol water transfer: CFF91 based model for amino acids
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Correlating Mass Transfer Coefficients of O2 and N2 in Methanol in a Stirred‐Tank Reactor
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Adsorption of Ionophores and of Their Cation Complexes at the Water/Chloroform Interface: A Molecular Dynamics Study of a [2.2.2]Cryptand and of Phosphoryl‐Containing Podands
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On the Cavitation Energy of Water
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High‐Pressure Reaction Profiles and Activation Volumes of 1,3‐Cyclohexadiene Dimerizations Computed by the Extreme Pressure‐Polarizable Continuum Model (XP‐PCM)
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Phase equilibria of oil, gas and water/brine mixtures from a cubic equation of state and henry's law
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Standard Gibbs energies of transfer of rubidium tetraphenylborate from water to straight‐chain n‐alkanols
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Thermodynamic Properties of Transfer for Tetraphenylarsonium Tetraphylborate from Water to n‐Alkanols
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Interactions between Keggin Anions in Water: The Higher Their Charge, the Higher Their Condensation? A Simulation Study
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Interactions between Keggin Anions in Water: The Higher Their Charge, the Higher Their Condensation? A Simulation Study
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3‐Nitrocoumarin Amidines: A New Synthetic Strategy for Substituted [1]Benzopyrano[3,4‐d]imidazol‐4(3H)‐ones
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Quantum mechanical study of the conformational behavior of proline and 4R‐hydroxyproline dipeptide analogues in vacuum and in aqueous solution
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Hydrophobic similarity between molecules: A MST‐based hydrophobic similarity index
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Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
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Macrotricyclic quaternary tetraammonium receptors: Halide anion recognition and interfacial activity at an aqueous interface. A molecular dynamics investigation
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Hybrid QM/MM molecular dynamics simulations for an ionic SN2 reaction in the supercritical water: OH− + CH3Cl → CH3OH + Cl−
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Electrostatic component of solvation: Comparison of SCRF continuum models
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ABSINTH: A new continuum solvation model for simulations of polypeptides in aqueous solutions
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Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation
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Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM‐MST solvation models in 3D‐QSAR
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The impact of surface area, volume, curvature, and Lennard–Jones potential to solvation modeling
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Breaking the polar‐nonpolar division in solvation free energy prediction
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Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme
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Towards a transferable nonelectrostatic model for continuum solvation: The electrostatic and nonelectrostatic energy correction model
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Comparison of 6‐31G*‐based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules
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Optimization of solute cavities and van der Waals parameters in ab initio MST‐SCRF calculations of neutral molecules
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An optimized AM1/MST method for the MST‐SCRF representation of solvated systems
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Thermodynamic Studies on Amino Acid Solvation in some Aqueous Alcohols
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A theoretical quantitative estimation of acidity of uracil and its derivatives through the pKa values
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Electrochemical Determination of Partition Coefficients of Drugs
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Hydrogen Bonding. 32. An Analysis of Water-Octanol and Water-Alkane Partitioning and the Δlog P Parameter of Seiler
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Solvation enthalpies and heat capacities of n‐alkanes in four polymer phases by capillary gas chromatography
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NMR investigation of guest–host complex between chloroform and cryptophane C
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Solution calorimetry of organic nonelectrolytes as a tool for investigation of intermolecular interactions
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Solvation thermodynamics of xylitol in water and in aqueous amino acids at 298.15 K
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5-Fluorouracil solutions: NMR study of acid-base equilibrium in water and DMSO
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The pKatheoretical estimation of C―H, N―H, O―H and S―H acids in dimethylsulfoxide solution
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Contrasting effect of guanidinium salts on kinetics of the Diels–Alder reaction
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Exploring the re‐evaluated interpretation of hydrophobicity to explain rates of Diels–Alder reactions in aqueous salt solutions
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Analysis of solvent effect on SN2 reactions by different theoretical models
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Evaluation of solvent effects on the dissociation of aliphatic carboxylic acids in aqueous N,N‐dimethylformamide mixtures according to the scaled particle theory
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Enthalpies of solution and intermolecular forces. tert‐butyl halides in hydroxylic solvents
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Experimental and theoretical study of the influence of the solvent on asymmetric diels—alder reactions
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The sizes of molecules—revisited
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The determinants of carboxyl pK a values in turkey ovomucoid third domain
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Determinants of cysteine pKa values in creatine kinase and α1‐antitrypsin
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Reducing CDK4/6‐p16INK4a interface. Computational alanine scanning of a peptide bound to CDK6 protein
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Regularities of the Partition Coefficients of Bis, Tris, and Tetrakis(acetylacetonato)metal (II, III and IV) Complexes
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Theoretical study of the double bond migration mechanism with participation of hydroxide ion
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Theoretical studies on the effects of methods and parameterization on the calculated free energy of hydration for small molecules
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DFT and TD‐DFT investigation of IR and UV spectra of solvated molecules: Comparison of two SCRF continuum models
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MP2, DFT‐D, and PCM study of the HMB–TCNE complex: Thermodynamics, electric properties, and solvent effects
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Theoretical mechanisms of the superoxide radical anion catalyzed by the copper‐zinc superoxide dismutase
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Molecular orientations at interfaces by extended polarizable continuum model
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Challenges in predicting ΔrxnG in solution: Hydronium, hydroxide, and water autoionization
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Density functional theory model of Li–S electrochemical system with explicit solvation of lithium polysulfides by sulfolane
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Conformational analysis of oligosaccharides in solution
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The influence of the solvent on the conformational energy differences due to the anomeric effect
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Success and pitfalls of the dielectric continuum model in quantum chemical calculations
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MulticavitySCRF calculation of ion hydration energies
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Analytical expressions of the free energy derivatives for molecules in solution. Application to the geometry optimization
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DFT Equilibrium Thermodynamics of Lithium Polysulfides Transformations in Sulfolane Solution
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Polarizable continuum model
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Dielectric continuum methods for quantum chemistry
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Quantitative predictions from molecular simulations using explicit or implicit interactions
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Solubility of gases in liquids. 21. Solubility of He, Ne, Ar, Kr, N2, O2, CH4, CF4, and SF6in 2,2,4-trimethylpentane at= 298.15 K
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Volumes of aqueous alcohols, ethers, and ketones to= 523 K and= 28 MPa
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Solubility of gases in liquids. 22. High-precision determination of Henry’s law constants of oxygen in liquid water from=274 K to=328 K
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On the interpretation of the enthalpy of solvation of hydroxyl cyclohexane derivatives in different solvents
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Volumetric properties of (an organic compound + di- -butyl ether) at= 298.15 K
inferred← citeshttps://doi.org/10.1006/jcis.1999.6481openalex-snapshot
Characterization of Fumed Alumina/Silica/Titania in the Gas Phase and in Aqueous Suspension
inferred← citeshttps://doi.org/10.1007/0-306-46934-0_1openalex-snapshot
Quantum Mechanical Models for Reactions in Solution
inferred← citeshttps://doi.org/10.1007/0-306-48145-6_12openalex-snapshot
MCSCF Study of Chemical Reactions in Solution within the Polarizable Continuum Model and VB Analysis of the Reaction Mechanism
inferred← citeshttps://doi.org/10.1007/1-4020-2590-4_3openalex-snapshot
Conformational Stability of Biomolecules in Solution
inferred← citeshttps://doi.org/10.1007/3-540-12065-3_2openalex-snapshot
Non-aqueous electrolyte solutions in chemistry and modern technology
inferred← citeshttps://doi.org/10.1007/978-0-387-31701-4_1openalex-snapshot
Quantitative Approaches to Solute-Solvent Interactions
inferred← citeshttps://doi.org/10.1007/978-1-4020-8270-2_3openalex-snapshot
The Discrete Reaction Field approach for calculating solvent effects
inferred← citeshttps://doi.org/10.1007/978-1-4020-8270-2_4openalex-snapshot
Thermochemical Analysis of the Hydration of Neutral Solutes
inferred← citeshttps://doi.org/10.1007/978-1-4613-3225-1_2openalex-snapshot
Thermodynamics of Aqueous Dilute Solutions of Non-Charged Molecules
inferred← citeshttps://doi.org/10.1007/978-1-4613-3225-1_24openalex-snapshot
Solvent Effects on Some Nucleophilic Substitutions
inferred← citeshttps://doi.org/10.1007/978-1-4757-3273-3_10openalex-snapshot
Partitioning of Free Energies of Solvation into Fragment Contributions: Applications in Drug Design
inferred← citeshttps://doi.org/10.1007/978-3-030-35702-3_5openalex-snapshot
Free Energy Calculation Methods Used in Computer Simulations
inferred← citeshttps://doi.org/10.1007/978-3-319-95843-9_6openalex-snapshot
Modeling of Electrostatic Effects in Macromolecules
inferred← citeshttps://doi.org/10.1007/978-3-540-38448-9_12openalex-snapshot
Free Energy Calculations: Approximate Methods for Biological Macromolecules
inferred← citeshttps://doi.org/10.1007/978-3-642-28554-7_6openalex-snapshot
Modeling of Electrostatic Effects in Macromolecules
inferred← citeshttps://doi.org/10.1007/978-3-642-41272-1_15openalex-snapshot
On the transferability of fractional contributions to the hydration free energy of amino acids
inferred← citeshttps://doi.org/10.1007/978-3-642-69225-3_6openalex-snapshot
Liquid-liquid Chromatography
inferred← citeshttps://doi.org/10.1007/978-3-642-71114-5_10openalex-snapshot
Gas-Liquid and Solid-Liquid Phase Equilibria in Binary Aqueous Systems of Nonelectrolytes
inferred← citeshttps://doi.org/10.1007/978-3-642-75679-5_3openalex-snapshot
Effects of the Medium
inferred← citeshttps://doi.org/10.1007/978-3-662-63028-0_2openalex-snapshot
Die Bedeutung Von Gaslöslichkeit in Bremsflüssigkeiten
inferred← citeshttps://doi.org/10.1007/978-3-662-63028-0_7openalex-snapshot
The Relevance of Gas Solubility in Brake Fluids
inferred← citeshttps://doi.org/10.1007/978-3-7091-6151-7_4openalex-snapshot
Recent Advances in the Description of the Structure of Water, the Hydrophobic Effect, and the Like-Dissolves-Like Rule
inferred← citeshttps://doi.org/10.1007/978-94-009-0039-4_7openalex-snapshot
Models for Simulating Molecular Properties in Condensed Systems
inferred← citeshttps://doi.org/10.1007/978-94-009-0039-4_8openalex-snapshot
On Calculating the Electronic Spectroscopy of Very Large Molecules
inferred← citeshttps://doi.org/10.1007/978-94-009-2313-3_8openalex-snapshot
Solvent Effects on Potential Energy Surfaces and Chemical Kinetics
inferred← citeshttps://doi.org/10.1007/978-94-011-0822-5_1openalex-snapshot
Intrinsic and Environmental Effects on Protomeric Equilibria in the Ground and Excited Electronic States of Biological Systems
inferred← citeshttps://doi.org/10.1007/978-94-011-2538-3_12openalex-snapshot
Theoretical Study of the Catalyzed Hydration of CO2 by Carbonic Anhydrase: A Brief Overview.
inferred← citeshttps://doi.org/10.1007/978-94-011-4554-1_6openalex-snapshot
Simulations of Liquid-Liquid Interfaces: A Key Border in Supramolecular Chemistry
inferred← citeshttps://doi.org/10.1007/978-94-011-4564-0_23openalex-snapshot
Theories of Hydrophobic Effects and the Description of Free Volume in Complex Liquids
inferred← citeshttps://doi.org/10.1007/978-94-015-6918-7_10openalex-snapshot
Intermolecular Interactions and Solvent Effects: Simplified Theoretical Methods
inferred← citeshttps://doi.org/10.1007/978-94-015-7658-1_12openalex-snapshot
Solute-Solute Interactions in Dilute Solutions of Gases in Liquids
inferred← citeshttps://doi.org/10.1007/978-94-017-0448-9_20openalex-snapshot
Solute-Solvent Interactions from QM SCRF Methods
inferred← citeshttps://doi.org/10.1007/978-981-10-2502-0_7openalex-snapshot
Variational Methods for Biomolecular Modeling
inferred← citeshttps://doi.org/10.1007/bf00136057openalex-snapshot
Solvation and cobalt-carbon homolysis of coenzyme B12 in 1-propanol/water mixtures
inferred← citeshttps://doi.org/10.1007/bf00136553openalex-snapshot
Kinetics of aquation of cis- and trans-chloro-nitrobis(ethylenediamine) cobalt(III) ion in aqueous mixtures of ethylene carbonate and propylene carbonate
inferred← citeshttps://doi.org/10.1007/bf00527661openalex-snapshot
Theoretical study of reaction mechanisms for the ketonization of vinyl alcohol in gas phase and aqueous solution
inferred← citeshttps://doi.org/10.1007/bf00531384openalex-snapshot
A spectral-shift study of the hydrophobic hydration of benzene
inferred← citeshttps://doi.org/10.1007/bf00532207openalex-snapshot
Theoretical studies on the conformation of saccharides
inferred← citeshttps://doi.org/10.1007/bf00645338openalex-snapshot
Segregation in fluorocarbon-hydrocarbon solutions
inferred← citeshttps://doi.org/10.1007/bf00645706openalex-snapshot
Solubility of gases in liquids. XVI. Henry's law coefficients for nitrogen in water at 5 to 50�C
inferred← citeshttps://doi.org/10.1007/bf00646198openalex-snapshot
Free energy of transfer ofn-nitroalkanes fromn-octane to water at 25�C
inferred← citeshttps://doi.org/10.1007/bf00646200openalex-snapshot
Relation of the Gibbs free energy of transfer of ions from water to polar solvents to the properties of the solvents and the ions
inferred← citeshttps://doi.org/10.1007/bf00646722openalex-snapshot
Effect of solvent on the partial molal volumes and heat capacities of nonelectrolytes
inferred← citeshttps://doi.org/10.1007/bf00646928openalex-snapshot
The cavity models and the curvature dependence of the surface tension. Spherical cavities in anisotropic solvents
inferred← citeshttps://doi.org/10.1007/bf00647013openalex-snapshot
Enthalpies of solution oft-butyl chloride and bromide and carbon tetrachloride and tetrabromide in alcohols
inferred← citeshttps://doi.org/10.1007/bf00647265openalex-snapshot
Single ionic partial molar volumes and solvation of ions
inferred← citeshttps://doi.org/10.1007/bf00647390openalex-snapshot
Solubility of non polar gases in formaldehyde diethyl acetal between-10 and 30�C, and 1 Atm partial pressure of gas
inferred← citeshttps://doi.org/10.1007/bf00647410openalex-snapshot
Standard molar enthalpies of solvation of aliphatic esters in 1,2-dichloroethane andn-hexane
inferred← citeshttps://doi.org/10.1007/bf00647896openalex-snapshot
Molecular shape and orientational order. Effects in the energy of cavity formation in liquids
inferred← citeshttps://doi.org/10.1007/bf00648981openalex-snapshot
Solubility of 13 nonpolar gases in deuterium oxide at 15?45�C and 101.325 kPa. Thermodynamics of transfer of nonpolar gases from H2O to D2O
inferred← citeshttps://doi.org/10.1007/bf00649099openalex-snapshot
Thermodynamic properties of naphthalene and uric acid in ethylene glycol-water mixtures
inferred← citeshttps://doi.org/10.1007/bf00649244openalex-snapshot
Solubility of nonpolar gases in tetrahydrofuran at 0 to 30�C and 101.33 kPa partial pressure of gas
inferred← citeshttps://doi.org/10.1007/bf00649248openalex-snapshot
Predictions of solvation and vaporization enthalpies. 1.n-alkane +n-alkane solutions
inferred← citeshttps://doi.org/10.1007/bf00649562openalex-snapshot
Analysis of the thermodynamic characteristics of solvation of individual ions in ethanol using model concepts
inferred← citeshttps://doi.org/10.1007/bf00650369openalex-snapshot
The effectivity of solvents as electron pair donors
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