Critical thoughts on computing atom condensed Fukui functions.
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Predicting the Metabolic Sites by Flavin-Containing Monooxygenase on Drug Molecules Using SVM Classification on Computed Quantum Mechanics and Circular Fingerprints Molecular Descriptors.Discovery of Novel Peptidomimetics as Irreversible CHIKV NsP2 Protease Inhibitors Using Quantum Mechanical-Based Ligand Descriptors.Bond Fukui indices: comparison of frozen molecular orbital and finite differences through Mulliken populations.L-Asparagine crystals with wide gap semiconductor features: optical absorption measurements and density functional theory computations.In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity.Universal properties of mechanisms from two-state trajectories.Crystallization force--a density functional theory concept for revealing intermolecular interactions and molecular packing in organic crystals.Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function.New Fukui, dual and hyper-dual kernels as bond reactivity descriptors.A Fukui function-guided genetic algorithm. Assessment on structural prediction of Sin (n = 12-20) clusters.Analysis of molecular and (di)atomic dual-descriptor functions and matrices.Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach.Introducing a new bond reactivity index: Philicities for natural bond orbitals.Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study.Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods.Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density.A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss.Using the general-purpose reactivity indicator: challenging examples.The influence of zero-flux surface motion on chemical reactivity.In pursuit of negative Fukui functions: molecules with very small band gaps.Analyzing the substitution effect on the CoMFA results within the framework of density functional theory (DFT).Structural effects in octahedral carbonyl complexes: an atoms-in-molecules studyThe local response of global descriptorsNucleophilicity Index Based on Atomic Natural OrbitalsMathematical Analysis of a Series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines: A Simple Way to Relate Quantum Similarity to Local Chemical Reactivity Using the Gaussian Orbitals Localized Theory
P2860
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P2860
Critical thoughts on computing atom condensed Fukui functions.
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2007 nî lūn-bûn
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2007年の論文
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2007年学术文章
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2007年学术文章
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name
Critical thoughts on computing atom condensed Fukui functions.
@en
Critical thoughts on computing atom condensed Fukui functions.
@nl
type
label
Critical thoughts on computing atom condensed Fukui functions.
@en
Critical thoughts on computing atom condensed Fukui functions.
@nl
prefLabel
Critical thoughts on computing atom condensed Fukui functions.
@en
Critical thoughts on computing atom condensed Fukui functions.
@nl
P2093
P2860
P356
P1476
Critical thoughts on computing atom condensed Fukui functions.
@en
P2093
Christian Van Alsenoy
Patrick Bultinck
Paul W Ayers
P2860
P304
P356
10.1063/1.2749518
P407
P577
2007-07-01T00:00:00Z