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The β-cyclodextrin/benzene complex and its hydrogen bonds - a theoretical study using molecular dynamics, quantum mechanics and COSMO-RS.

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Four highly ordered hydrogen-bonded models of β-cyclodextrin (β-CD) and its inclusion complex with benzene were investigated by three different theoretical methods: classical quantum mechanics (QM) on AM1 and on the BP/TZVP-DISP3 level of approximation, and thirdly by classical molecular dynamics

A refined cavity construction algorithm for the conductor-like screening model.

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A cavity construction algorithm based on the triangulation of an iso-surface is introduced as a new standard for dielectric continuum solvation calculations with the Conductor-like Screening Model COSMO. It overcomes deficiencies which have become apparent for the original COSMO standard cavity,

QM and QM/MM studies of uranyl fluorides in the gas and aqueous phases and in the hydrophobic cavities of tetrabrachion.

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The structural properties and electronic structures of pentacoordinated uranyl complexes belonging to the [UO(2)F(n)(H(2)O)(5-n)](2-n) series have been studied in the gas and aqueous phases using density functionals with relativistic pseudopotentials and all-electron basis sets in the gas-phase

The inhibition of iridium-promoted water oxidation catalysis (WOC) by cucurbit[n]urils.

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A series of iridacycles bearing π-bonded moieties of variable electron-withdrawing capabilities were tested for their ability to promote water oxidation catalysis (WOC) in the presence of high loading in a sacrificial oxidant, under conditions chosen for optimal dioxygen production. This report

Salting-out effect in aqueous NaCl solutions: trends with size and polarity of solute molecules.

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Salting-out in aqueous NaCl solutions is relevant for the environmental behavior of organic contaminants. In this study, Setschenow (or salting-out) coefficients (K(s) [M(-1)]) for 43 diverse neutral compounds in NaCl solutions were measured using a shared headspace passive dosing method and a

Experimental and theoretical investigations of the self-association of oxaliplatin.

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Self-aggregation in water of anti-cancer agents such as oxaliplatin (1) or its palladium-containing parent (2) is suspected to be the main reason for the exceptional resistance of concentrated infusions of these complexes to hydrolysis; this hypothesis, i.e. the self-association of metal chelates,

Blood and clonogenic hemopoietic cells of newts after the space flight.

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Ribbed newts were used for studying the effect of space flight on board of the biosatellite (Cosmos-2229) on blood and clonogenic hemopoietic cells. In blood of newts of the flight group, the relative proportion of neutrophils increased, whereas that of lymphocytes and eosinophils decreased. Space

Prediction of pKa s of Late Transition-Metal Hydrides via a QM/QM Approach.

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Three implicit solvation models, the conductor-like polarizable continuum model (C-PCM), the conductor-like screening model (COSMO), and universal implicit solvent model (SMD), combined with a hybrid two layer QM/QM approach (ONIOM), were utilized to calculate the pK_a values, using a

Continuous and smooth potential energy surface for conductorlike screening solvation model using fixed points with variable areas.

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Rigorously continuous and smooth potential energy surfaces, as well as exact analytic gradients, are obtained for a conductorlike screening solvation model (CPCM, a variant of the general COSMO) with Hartree-Fock (RHF, ROHF, UHF, and MCSCF) and density functional theory (R-DFT, RO-DFT, and U-DFT)

Domain decomposition for implicit solvation models.

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This article is the first of a series of papers dealing with domain decomposition algorithms for implicit solvent models. We show that, in the framework of the COSMO model, with van der Waals molecular cavities and classical charge distributions, the electrostatic energy contribution to the

Fluorescent Indolizine-b-Cyclodextrin Derivatives for the Detection of Volatile Organic Compounds.

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This paper presents the synthesis, the structural determination and the sensing capabilities toward Volatile Organic Compounds (VOCs) of a new class of fluorescent indolizine-cyclodextrin sensors. Two different pathways, both involving bipyridinium ylides and 6-amino-b-cyclodextrin, have been used

Catching TFSI: A Computational-Experimental Approach to β-Cyclodextrin-Based Host-Guest Systems as electrolytes for Li-Ion Batteries.

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Cyclodextrins (CDs) are pyranoside-based macromolecules with a hydrophobic cavity to encapsulate small molecules. They are used as molecular vehicles, for instance in pharmaceutical drug delivery or as solubility enhancer of monomers for their polymerization in aqueous solution. In this context, it

Side Reactions with an Equilibrium Constraint: Detailed Mechanism of the Substitution Reaction of Tetraplatin with dGMP as a Starting Step of the Platinum(IV) Reduction Process.

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Two possible pathways of the substitution reaction within the reduction process of the PtIV(DACH)Cl4 by dGMP are compared: associative reaction course and autocatalytic Basolo-Pearson mechanisms. Since two forms: single-protonated and fully deprotonated phosphate group of dGMP are present in

Can Satraplatin be hydrated before the reduction process occurs? The DFT computational study.

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Hydration reactions of two anticancer Pt(IV) complexes JM149 and JM216 (Satraplatin) were studied computationally together with the hydration of the Pt(II) complex JM118, which is a product of the Satraplatin reduction. Thermodynamic and kinetic parameters of the reactions were determined at the

Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study.

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The thermodynamics of cisplatin and transplatin hydration is studied within the model of constant pH solution. Several implicit solvation models were chosen for the determination of pK(a) and pK constants of the hydration reactions. The polarizable dielectric model (DPCM), integral equation

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