Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
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Mechanistic, crystallographic, and computational studies on the catalytic, enantioselective sulfenofunctionalization of alkenes.Enzymatic catalysis of anti-Baldwin ring closure in polyether biosynthesisStructural and Electronic Snapshots during the Transition from a Cu(II) to Cu(I) Metal Center of a Lytic Polysaccharide Monooxygenase by X-ray PhotoreductionMitoxantrone-Surfactant Interactions: A Physicochemical OverviewSolvent dependency of the UV-Vis spectrum of indenoisoquinolines: role of keto-oxygens as polarity interaction probesWhy p-OMe- and p-Cl-β-Methylphenethylamines Display Distinct Activities upon MAO-B BindingRoom temperature molecular up conversion in solutionFluoride Anion Recognition by a Multifunctional Urea Derivative: An Experimental and Theoretical StudyExcited-state hydrogen atom abstraction initiates the photochemistry of β-2'-deoxycytidineHuman 3-hydroxyanthranilate 3,4-dioxygenase () dynamics and reaction, a multilevel computational study.ProCS15: a DFT-based chemical shift predictor for backbone and Cβ atoms in proteins.The Biophysical Probes 2-fluorohistidine and 4-fluorohistidine: Spectroscopic Signatures and Molecular PropertiesAntibacterial activities of sulfamethoxazolyl-azo-phenols and their Cu(II) complexes along with molecular docking properties.Osteopontin: a uranium phosphorylated binding-site characterization.Mechanism of tungsten-dependent acetylene hydratase from quantum chemical calculations.Metal binding ability of curcumin derivatives: a theoretical vs. experimental approach.Bare histidine-serine models: implication and impact of hydrogen bonding on nucleophilicity.Stabilization of the triphosphallyl ligand η3-P3{P(O)H} at iridium via alkaline activation of P4.Structures of ionic liquid-water mixtures investigated by IR and NMR spectroscopy.Mechanism of Brønsted acid-catalyzed glucose dehydration.Spectroscopic evidence for selenium(IV) dimerization in aqueous solution.A phthalazine-based two-in-one chromogenic receptor for detecting Co(2+) and Cu(2+) in an aqueous environment.A Turn-on Fluorescent Chemosensor for Zn(2+) Based on Quinoline in Aqueous Media.DNA binding properties, histidine interaction and cytotoxicity studies of water soluble ruthenium(ii) terpyridine complexes.Solvent-dependent fluorescent-colorimetric probe for dual monitoring of Al(3+) and Cu(2+) in aqueous solution: an application to bio-imaging.Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set.Reaction of vitamin E compounds with N-nitrosated tryptophan derivatives and its analytical use.Vertical electronic excitation with a dielectric continuum model of solvation including volume polarization. I. Theory.Chemical Bonding and σ-Aromaticity in Charged Molecular Alloys: [Pd2As14]4- and [Au2Sb14]4- ClustersThe effect of ring size variation on the structure and stability of lanthanide(III) complexes with crown ethers containing picolinate pendants.Molecular acidity: A quantitative conceptual density functional theory description.Pesticides Curbing Soil Fertility: Effect of Complexation of Free Metal Ions.Conformational preferences and pK(a) value of selenocysteine residue.Thermodynamic and kinetic behaviour of [Pt(2-methylthiomethylpyridine)(OH2)2]2+.Examining the promiscuous phosphatase activity of Pseudomonas aeruginosa arylsulfatase: a comparison to analogous phosphatases.3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes.An accurate density functional theory based estimation of pK(a) values of polar residues combined with experimental data: from amino acids to minimal proteins.Triplet state of 4-methoxybenzyl alcohol chemisorbed on silica nanoparticles.Prediction of free energies of hydration with COSMO-RS on the SAMPL3 data set.Nonstandard cages in the formation process of methane clathrate: stability, structure, and spectroscopic implications from first-principles.
P2860
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P2860
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
description
article
@en
im März 1998 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в березні 1998
@uk
name
Quantum Calculation of Molecul ...... n by a Conductor Solvent Model
@en
Quantum Calculation of Molecul ...... n by a Conductor Solvent Model
@nl
type
label
Quantum Calculation of Molecul ...... n by a Conductor Solvent Model
@en
Quantum Calculation of Molecul ...... n by a Conductor Solvent Model
@nl
prefLabel
Quantum Calculation of Molecul ...... n by a Conductor Solvent Model
@en
Quantum Calculation of Molecul ...... n by a Conductor Solvent Model
@nl
P356
P1476
Quantum Calculation of Molecul ...... n by a Conductor Solvent Model
@en
P2093
Maurizio Cossi
P304
P356
10.1021/JP9716997
P407
P577
1998-03-01T00:00:00Z