Use of solution-phase vibrational frequencies in continuum models for the free energy of solvation.
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Long-range distance measurements in proteins at physiological temperatures using saturation recovery EPR spectroscopyA mechanistic study of the spontaneous hydrolysis of glycylserine as the simplest model for protein self-cleavage.Boron carboxylate catalysis of homoallylboration.Recyclable, strong thermosets and organogels via paraformaldehyde condensation with diamines.Terminal substituent effects on the reactivity, thermodynamics, and stereoselectivity of the 8π-6π electrocyclization cascades of 1,3,5,7-tetraenes.Redox-neutral α-oxygenation of amines: reaction development and elucidation of the mechanism.1,3-Dipolar cycloaddition reactivities of perfluorinated aryl azides with enamines and strained dipolarophilesComputational Prediction of One-Step Synthesis of Seven-membered Fused Rings by (5+2) Cycloaddition Utilising Cycloalkenes.Stereoselectivities of histidine-catalyzed asymmetric aldol additions and contrasts with proline catalysis: a quantum mechanical analysisTetrazine Assists Reduction of Water by Phosphines: Application in the Mitsunobu Reaction.Asymmetric Redox-Annulation of Cyclic Amines.Steric effects compete with aryne distortion to control regioselectivities of nucleophilic additions to 3-silylarynes.A multifunctional catalyst that stereoselectively assembles prodrugs.Ether Cleavage Re-Investigated: Elucidating the Mechanism of BBr3-Facilitated Demethylation of Aryl Methyl Ethers.The open-cubane oxo-oxyl coupling mechanism dominates photosynthetic oxygen evolution: a comprehensive DFT investigation on O-O bond formation in the S4 state.Mechanistic Studies of ε-Caprolactone Polymerization by (salen)AlOR Complexes and a Predictive Model for Cyclic Ester PolymerizationsH12461. Fluorine as a Regiocontrol Element in the Ring Openings of Bicyclic AziridiniumsHydrophobic substituent effects on proline catalysis of aldol reactions in waterMetal-free α-amination of secondary amines: computational and experimental evidence for azaquinone methide and azomethine ylide intermediates.Mechanism of alkoxy groups substitution by Grignard reagents on aromatic rings and experimental verification of theoretical predictions of anomalous reactionsAn iterative, bimodular nonribosomal peptide synthetase that converts anthranilate and tryptophan into tetracyclic asperlicins.Copper-catalyzed asymmetric addition of olefin-derived nucleophiles to ketones.δ-Deuterium isotope effects as probes for transition-state structures of isoprenoid substrates.Computational electrochemistry: prediction of liquid-phase reduction potentials.Mechanistic Investigations of the Pd(0)-Catalyzed Enantioselective 1,1-Diarylation of Benzyl Acrylates.DFT-Supported Threshold Ionization Study of Chromium Biphenyl Complexes: Unveiling the Mechanisms of Substituent Influence on Redox Properties of Sandwich Compounds.Tuning the properties of metal-organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium.Unraveling the mechanism of water oxidation catalyzed by nonheme iron complexes.Acid-catalyzed hydrolysis of lignin β-O-4 linkages in ionic liquid solvents: a computational mechanistic study.Uncertainty quantification for quantum chemical models of complex reaction networks.Multi-conformer molecules in solutions: an NMR-based DFT/MP2 conformational study of two glucopyranosides of a vitamin E model compound.Origins of 1,6-stereoinduction in torquoselective 6π electrocyclizations.Mechanism of the P450-Catalyzed Oxidative Cyclization in the Biosynthesis of Griseofulvin.Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale.Transition State Gauche Effects Control the Torquoselectivities of the Electrocyclizations of Chiral 1-AzatrienesExperimental and computational studies on the C-H amination mechanism of tetrahydrocarbazoles via hydroperoxides.Structure and spin state of nonheme FeIVO complexes depending on temperature: predictive insights from DFT calculations and experiments.Rh-catalyzed (5+2) cycloadditions of 3-acyloxy-1,4-enynes and alkynes: computational study of mechanism, reactivity, and regioselectivity.The role of imidazole in peptide cyclization by transesterification: parallels to the catalytic triads of serine proteases.A case study of the mechanism of alcohol-mediated Morita Baylis-Hillman reactions. The importance of experimental observations
P2860
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P2860
Use of solution-phase vibrational frequencies in continuum models for the free energy of solvation.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年学术文章
@wuu
2011年学术文章
@zh-cn
2011年学术文章
@zh-hans
2011年学术文章
@zh-my
2011年学术文章
@zh-sg
2011年學術文章
@yue
2011年學術文章
@zh
2011年學術文章
@zh-hant
name
Use of solution-phase vibratio ...... the free energy of solvation.
@en
Use of solution-phase vibratio ...... the free energy of solvation.
@nl
type
label
Use of solution-phase vibratio ...... the free energy of solvation.
@en
Use of solution-phase vibratio ...... the free energy of solvation.
@nl
prefLabel
Use of solution-phase vibratio ...... the free energy of solvation.
@en
Use of solution-phase vibratio ...... the free energy of solvation.
@nl
P50
P356
P1476
Use of solution-phase vibratio ...... the free energy of solvation.
@en
P2093
Aleksandr V Marenich
P304
14556-14562
P356
10.1021/JP205508Z
P407
P577
2011-11-21T00:00:00Z