Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants.
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A review of methods for the calculation of solution free energies and the modelling of systems in solutionSpectroscopic, Electrochemical and Computational Characterisation of Ru Species Involved in Catalytic Water Oxidation: Evidence for a [Ru(V) (O)(Py2 (Me) tacn)] Intermediate.Ab initio simulation of a gadolinium-based magnetic resonance imaging contrast agent in aqueous solution.Multiscale Reactive Molecular Dynamics for Absolute pKa Predictions and Amino Acid Deprotonation.Effect of silicic acid on arsenate and arsenite retention mechanisms on 6-L ferrihydrite: A spectroscopic and batch adsorption approach.Resolving apparent conflicts between theoretical and experimental models of phosphate monoester hydrolysisKECSA-Movable Type Implicit Solvation Model (KMTISM).Understanding arsenate reaction kinetics with ferric hydroxidesCombined quantum mechanical and molecular mechanical simulations of one- and two-electron reduction potentials of flavin cofactor in water, medium-chain acyl-CoA dehydrogenase, and cholesterol oxidaseSingle-ion solvation free energies and the normal hydrogen electrode potential in methanol, acetonitrile, and dimethyl sulfoxide.Mechanisms of base selection by human single-stranded selective monofunctional uracil-DNA glycosylaseDelPhi Web Server: A comprehensive online suite for electrostatic calculations of biological macromolecules and their complexes.Assessing Physicochemical Properties of Drug Molecules via Microsolvation Measurements with Differential Mobility Spectrometry.The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane-water log D.Efficient modeling of liquid phase photoemission spectra and reorganization energies: Difficult case of multiply charged anions.Unraveling the mechanism of water oxidation catalyzed by nonheme iron complexes.Uncertainty quantification for quantum chemical models of complex reaction networks.Free-radical scavenging by tryptophan and its metabolites through electron transfer based processes.Aqueous acidities of primary benzenesulfonamides: Quantum chemical predictions based on density functional theory and SMD.Microsolvation and hydration enthalpies of CaS2O3(H2O)(n) (n = 0-19) and S2O3(2-)(H2O)(n) (n = 0-16): an ab initio study.Hyperconjugation-mediated solvent effects in phosphoanhydride bonds.Estimating successive pKa values of polyprotic acids from ab initio molecular dynamics using metadynamics: the dissociation of phthalic acid and its isomers.Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics.Explicitly representing the solvation shell in continuum solvent calculations.Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: first-principles free energy and entropy calculations.Charge-scaled cavities in polarizable continuum model: determination of acid dissociation constants for platinum-amino acid complexes.Distinguishing between keto-enol and acid-base forms of firefly oxyluciferin through calculation of excited-state equilibrium constants.Factors influencing Al(3+)-dimer speciation and stability from density functional theory calculations.Theoretical Study of Fluorescence Spectra Utilizing the pKa Values of Acids in Their Excited States.Interacting quantum fragments-rooted preorganized-interacting fragments attributed relative molecular stability of the Be(II) complexes of nitrilotriacetic acid and nitrilotri-3-propionic acid.Acid-triggered O-O bond heterolysis of a nonheme FeIII(OOH) species for the stereospecific hydroxylation of strong C-H bonds.Theoretical insights into the effect of pH values on oxidation processes in the emission of firefly luciferin in aqueous solution.In search of the best DFT functional for dealing with organic anionic species.Force-field and quantum-mechanical binding study of selected SAMPL3 host-guest complexes.A computational study of acid catalyzed aerosol reactions of atmospherically relevant epoxides.Accurate aqueous proton dissociation constants calculations for selected angiotensin-converting enzyme inhibitors.Theoretical study of firefly luciferin pKa values--relative absorption intensity in aqueous solutions.Are thermodynamic cycles necessary for continuum solvent calculation of pKas and reduction potentials?Pressure induced speciation changes in the aqueous Al³⁺ system.A generalized any-particle propagator theory: prediction of proton affinities and acidity properties with the proton propagator.
P2860
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P2860
Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
2006年论文
@zh
2006年论文
@zh-cn
name
Adding explicit solvent molecu ...... s acid dissociation constants.
@en
type
label
Adding explicit solvent molecu ...... s acid dissociation constants.
@en
prefLabel
Adding explicit solvent molecu ...... s acid dissociation constants.
@en
P2860
P356
P1476
Adding explicit solvent molecu ...... s acid dissociation constants.
@en
P2093
Casey P Kelly
P2860
P304
P356
10.1021/JP055336F
P407
P577
2006-02-01T00:00:00Z