Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Critical thoughts on computing atom condensed Fukui functions.

Patrick Bultinck1, Stijn Fias, Christian Van Alsenoy

  • 1Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S3), 9000 Gent, Belgium. patrick.bultinck@ugent.be

The Journal of Chemical Physics
|July 28, 2007
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

A New Family of Seniority-Restricted Coupled Cluster Methods.

The journal of physical chemistry. A·2026
Same author

Toy Models Reveal Intrinsic Biases in NICS: Insights to Verify NICS Interpretations.

Journal of computational chemistry·2026
Same author

Concentration-dependent SERS, DFT, NCI, and molecular dynamics investigation of N-(5-chloropyrazin-2-yl)-4-ethylbenzamide (CEB) adsorbed on silver colloid.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy·2026
Same author

Ubiquitous Negative Electron Densities Discredit Smooth Energy Interpolation in Density Functional Theory.

The journal of physical chemistry letters·2026
Same author

Revisiting the Maximum Hardness Principle: A Quantitative Analysis on Reaction Datasets.

Journal of computational chemistry·2026
Same author

Topological regions and experimental carcinogenicity data of polycyclic aromatic hydrocarbons: a comprehensive resource for prediction models.

BMC research notes·2026
Same journal

Anharmonic phonons via quantum thermal bath simulations.

The Journal of chemical physics·2026
Same journal

Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies.

The Journal of chemical physics·2026
Same journal

Non-additive ion effects on the coil-globule equilibrium of a generic polymer in aqueous salt solutions.

The Journal of chemical physics·2026
Same journal

Insights into the unexpected small reduction of the temperature of maximum density of water by lithium chloride addition.

The Journal of chemical physics·2026
Same journal

Optical frequency comb double-resonance spectroscopy of the 9030-9175 cm-1 states of ethylene.

The Journal of chemical physics·2026
Same journal

Time reversal breaking of colloidal particles in cells.

The Journal of chemical physics·2026
See all related articles

Different methods for calculating atom condensed Fukui functions yield varying results. The choice of approach significantly impacts these chemical reactivity indicators, raising questions about their reliability in conceptual density-functional theory.

Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Materials Science

Background:

  • Conceptual density-functional theory (DFT) utilizes various reactivity indicators.
  • Atom condensed Fukui functions are key indicators for predicting reaction sites.
  • The precise calculation method for these functions can influence their values.

Purpose of the Study:

  • To describe and compare different procedures for computing atom condensed Fukui functions.
  • To investigate the impact of varying computational approaches on the resulting Fukui function values.
  • To assess the consistency and reliability of atom condensed Fukui functions as reactivity indicators.

Main Methods:

  • Comparison of the 'fragment of molecular response' and 'response of molecular fragment' approaches.

Related Experiment Videos

  • Evaluation of the Mulliken approach for computing condensed Fukui functions.
  • Testing of different computational expressions across a diverse set of molecules.

    • Main Results:

    • The choice of computational approach significantly alters atom condensed Fukui function values.
    • The 'response of molecular fragment' approach generally aligns with population difference expressions.
    • The Mulliken approach, while independent of the chosen method, presents computational challenges.
    • Arbitrary choices in computation suggest potential limitations of these indicators.

    Conclusions:

    • The reliability of atom condensed Fukui functions as reactivity descriptors is questionable due to method-dependent variations.
    • Further research is needed to standardize or validate computational methods for these functions.
    • The practical application of condensed Fukui functions in conceptual DFT requires careful consideration of the chosen methodology.