Density functional approach to the frontier-electron theory of chemical reactivity
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Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry ReactivityA conceptual DFT study of the molecular properties of glycating carbonyl compoundsDensity-functional expansion methods: Grand challengesHigh-throughput screening and quantitative structure-efficacy relationship models of potential displacer molecules for ion-exchange systems.Molecular reactivity dynamics in a confined environment.Predicting the Metabolic Sites by Flavin-Containing Monooxygenase on Drug Molecules Using SVM Classification on Computed Quantum Mechanics and Circular Fingerprints Molecular Descriptors.Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)n-Lys-NH2 Peptides through Conceptual DFT Descriptors.A porphyrin complex of gold(I): (phosphine)gold(I) azides as cation precursorsInvestigation of the atypical glass transition and recrystallization behavior of amorphous prazosin salts.Computational methods to predict the reactivity of nanoparticles through structure-property relationships.Beyond click chemistry - supramolecular interactions of 1,2,3-triazoles.Conceptual DFT: chemistry from the linear response function.Theoretical investigation of loratadine reactivity in order to understand its degradation properties: DFT and MD study.Double Gold Activation of 1-Ethynyl-2-(Phenylethynyl)Benzene Toward 5-exo-dig and 6-endo-dig Cyclization Reactions.Application-oriented computational studies on a series of D-π-A structured porphyrin sensitizers with different electron-donor groups.The nucleophilicity of the oxygen functional groups on carbon materials: a DFT analysis.Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series.Hardness potential derivatives and their relation to Fukui indices.Theoretical study of the regioselective cyclization of enaminones in the construction of benzofurans and indoles.DFT-based de novo QSAR of Phenoloxidase Inhibitors.Theoretical study of inhibition efficiencies of some amino acids on corrosion of carbon steel in acidic media: green corrosion inhibitors.Some Phthalocyanine and Naphthalocyanine Derivatives as Corrosion Inhibitors for Aluminium in Acidic Medium: Experimental, Quantum Chemical Calculations, QSAR Studies and Synergistic Effect of Iodide Ions.Theoretical and experimental studies of phenol oxidation by ruthenium complex with N,N,N-tris(benzimidazol-2yl-methyl)amine.A DFT study on the insertion of CO2 into styrene oxide catalyzed by 1-butyl-3-methyl-Imidazolium bromide ionic liquid.Protonation Sites, Tandem Mass Spectrometry and Computational Calculations of o-Carbonyl Carbazolequinone Derivatives.Conceptual DFT Descriptors of Amino Acids with Potential Corrosion Inhibition Properties Calculated with the Latest Minnesota Density Functionals.Linear Response Function of Bond-Order.Density functional study of structures and electron affinities of BrO₄F/BrO₄F-.Imidazoliophosphines are true N-heterocyclic carbene (NHC)-phosphenium adducts.On the applicability of local softness and hardness.Theoretical investigations on the mechanistic pathway of the thermal rearrangement of substituted N-acyl-2,2-dimethylaziridines.The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials.Bond Fukui indices: comparison of frozen molecular orbital and finite differences through Mulliken populations.Growing string method with interpolation and optimization in internal coordinates: method and examples.Halogen bonding from a hard and soft acids and bases perspective: investigation by using density functional theory reactivity indices.Electron capture by the thiyl radical and disulfide bond: ligand effects on the reduction potential.L-Asparagine crystals with wide gap semiconductor features: optical absorption measurements and density functional theory computations.Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory.Theoretical study on the rectifying performance of organoimido derivatives of hexamolybdates.Deamination features of 5-hydroxymethylcytosine, a radical and enzymatic DNA oxidation product.
P2860
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P2860
Density functional approach to the frontier-electron theory of chemical reactivity
description
article
@en
im Juli 1984 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в липні 1984
@uk
name
Density functional approach to the frontier-electron theory of chemical reactivity
@en
Density functional approach to the frontier-electron theory of chemical reactivity
@nl
type
label
Density functional approach to the frontier-electron theory of chemical reactivity
@en
Density functional approach to the frontier-electron theory of chemical reactivity
@nl
prefLabel
Density functional approach to the frontier-electron theory of chemical reactivity
@en
Density functional approach to the frontier-electron theory of chemical reactivity
@nl
P356
P1476
Density functional approach to the frontier-electron theory of chemical reactivity
@en
P2093
Robert G. Parr
Weitao Yang
P304
P356
10.1021/JA00326A036
P407
P577
1984-07-01T00:00:00Z